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

User:   hhkri@x137.nifl.fysik.dtu.dk
Date:   Sat Aug 28 09:11:39 2021
Arch:   x86_64
Pid:    23734
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  48

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177568.839541

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 266.12 MiB
  Calculator: 1162.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1079.09 MiB
      Arrays psit_nG: 685.72 MiB
      Eigensolver: 367.41 MiB
      Projections: 3.86 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

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

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

... initialized

Initializing position-dependent things.

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

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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      H           |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
 |   /                  /   
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 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174344    1.507253   14.206258    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448151    3.721866   14.196809    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733491    1.502888   14.205559    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017938    3.721213   14.198032    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314764    4.485746   16.292999    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988114    2.291087   16.412284    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731135    4.475888   16.351851    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452893    2.264674   16.347932    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731646    5.933184   14.218790    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017561    8.177283   14.191172    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299369    5.947020   14.202164    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583870    8.179375   14.191431    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586975    6.716820   16.289243    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291236    8.947978   16.294764    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017897    6.715857   16.283789    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280329    1.508628   14.222030    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581237    3.719836   14.190430    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144497    4.485011   16.265416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586365    2.251670   16.282933    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162679    5.950796   14.190175    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445540    8.176825   14.185357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727390    8.923968   16.271672    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439166    6.705105   16.281399    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160849    8.935695   16.275837    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297874    1.235777   20.077118    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184735    2.109164   19.056438    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873697    2.076724   20.852310    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026059    4.105796   19.608281    ( 0.0000,  0.0000,  0.0000)
  52 H      4.044288    3.313317   17.536503    ( 0.0000,  0.0000,  0.0000)
  53 H      0.783678    3.554587   20.063473    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993308    4.726592   19.051382    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529188    1.251894   20.756113    ( 0.0000,  0.0000,  0.0000)
  56 H      4.334812    3.268104   19.997900    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430806    5.809395   20.833654    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684551    6.501779   20.950858    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813159    8.666532   20.061491    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997930    8.748082   19.024224    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601303    7.827299   20.436533    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966199    8.457897   18.995946    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657482    5.514588   20.261907    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527866    7.081855   20.537337    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507443    2.124139   19.992355    ( 0.0000,  0.0000,  0.0000)
  66 O      4.003671    4.031115   19.381758    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091277    8.656656   19.957576    ( 0.0000,  0.0000,  0.0000)
  68 O      4.895899    2.139053   21.037758    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024429    6.667950   21.057780    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827574    8.677725   19.995991    ( 0.0000,  0.0000,  0.0000)
  71 O      1.288049    4.428605   19.948045    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017744    6.262444   20.823381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:14  +0.56   +inf  -315.693612    3             
iter:   2  09:15:18  -1.45  -1.13  -303.169700    36            
iter:   3  09:16:22  -0.67  -1.17  -373.807847    39            
iter:   4  09:17:27  -0.35  -1.05  -320.259076    37            
iter:   5  09:18:31  -1.58  -1.39  -283.028005    4             
iter:   6  09:19:35  -2.28  -1.57  -276.792118    4             
iter:   7  09:20:40  -1.64  -1.62  -272.010814    3             
iter:   8  09:21:44  -2.80  -1.65  -269.214116    4             
iter:   9  09:22:49  -1.42  -1.75  -268.528909    35            
iter:  10  09:23:53  -2.95  -1.82  -268.249046    3             
iter:  11  09:24:57  -2.97  -1.81  -267.706645    4             
iter:  12  09:26:02  -2.43  -1.83  -266.979297    4             
iter:  13  09:27:06  -2.86  -2.09  -266.688710    3             
iter:  14  09:28:11  -2.05  -2.15  -267.514610    4             
iter:  15  09:29:15  -3.01  -2.04  -267.895792    4             
iter:  16  09:30:19  -3.61  -1.96  -267.686171    4             
iter:  17  09:31:24  -4.11  -1.99  -267.317195    3             
iter:  18  09:32:28  -2.55  -2.04  -266.394733    4             
iter:  19  09:33:32  -3.71  -2.55  -266.294473    3             
iter:  20  09:34:37  -4.81  -2.64  -266.278395    3             
iter:  21  09:35:41  -4.12  -2.64  -266.223900    3             
iter:  22  09:36:45  -3.26  -2.70  -266.189476    3             
iter:  23  09:37:50  -4.35  -2.91  -266.181149    3             
iter:  24  09:38:54  -3.99  -3.07  -266.170703    2             
iter:  25  09:39:58  -4.91  -3.20  -266.171308    2             
iter:  26  09:41:03  -4.85  -3.28  -266.167530    2             
iter:  27  09:42:07  -5.75  -3.42  -266.167764    2             
iter:  28  09:43:11  -5.02  -3.45  -266.166939    2             
iter:  29  09:44:16  -6.04  -3.65  -266.166785    2             
iter:  30  09:45:20  -5.42  -3.74  -266.166761    3             
iter:  31  09:46:25  -5.84  -3.82  -266.166523    3             
iter:  32  09:47:29  -7.10  -4.05  -266.166523    2             
iter:  33  09:48:33  -6.23  -4.10  -266.166501    2             
iter:  34  09:49:37  -7.16  -4.36  -266.166481    2             
iter:  35  09:50:42  -6.93  -4.43  -266.166483    2             
iter:  36  09:51:46  -7.97  -4.51  -266.166484    2             

Converged after 36 iterations.

Dipole moment: (35.800589, 24.840348, -0.952805) |e|*Ang

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

Kinetic:       -614.488337
Potential:     +461.121449
External:        +0.000000
XC:            -123.457667
Entropy (-ST):   -0.545634
Local:          +10.930888
--------------------------
Free energy:   -266.439300
Extrapolated:  -266.166484

Fermi level: -3.10144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37873    0.23530
  0   295     -3.27861    0.21367
  0   296     -3.23583    0.19828
  0   297     -3.12683    0.14078

  1   294     -3.49271    0.24510
  1   295     -3.37478    0.23474
  1   296     -3.33264    0.22747
  1   297     -3.21795    0.19056



Forces in eV/Ang:
  0 Cu   -0.00316    0.00613    0.04899
  1 Cu    0.00582   -0.00495    0.05053
  2 Cu   -0.00183   -0.00470    0.04395
  3 Cu    0.00008   -0.00459    0.05484
  4 Cu   -0.00324    0.00435   -0.00173
  5 Cu   -0.00072    0.02543   -0.03311
  6 Cu    0.00076   -0.00781   -0.02032
  7 Cu    0.01021    0.02438   -0.01249
  8 Cu    0.00528    0.00279    0.00422
  9 Cu    0.00043   -0.00019    0.00026
 10 Cu   -0.00027   -0.00097   -0.00574
 11 Cu    0.00190    0.00249   -0.00403
 12 Cu    0.01008    0.00676   -0.00899
 13 Cu    0.01200   -0.00674   -0.01197
 14 Cu   -0.00154    0.03405   -0.00693
 15 Cu    0.01505    0.00915    0.01793
 16 Cu   -0.00082    0.00465    0.05028
 17 Cu    0.00502    0.00559    0.04537
 18 Cu   -0.00111    0.00531    0.04982
 19 Cu    0.00733   -0.00279    0.04284
 20 Cu   -0.00397    0.00003   -0.01100
 21 Cu   -0.01165    0.03221   -0.01829
 22 Cu   -0.01122    0.02360   -0.00599
 23 Cu    0.00157    0.00051    0.00395
 24 Cu    0.00140    0.00286   -0.00189
 25 Cu   -0.00033    0.00187    0.00100
 26 Cu    0.00110    0.00094   -0.00059
 27 Cu    0.00047    0.00706   -0.00193
 28 Cu    0.00312    0.00261   -0.00496
 29 Cu    0.00412    0.00614   -0.00150
 30 Cu    0.00648    0.00164    0.04673
 31 Cu   -0.00432   -0.00564    0.03393
 32 Cu   -0.01600    0.03921    0.07352
 33 Cu   -0.00536    0.01684   -0.02613
 34 Cu   -0.00114    0.00232    0.00363
 35 Cu   -0.00114   -0.00047   -0.00151
 36 Cu   -0.00235    0.00445   -0.00558
 37 Cu    0.00883    0.00127   -0.00559
 38 Cu    0.00396    0.01098    0.04273
 39 Cu   -0.01055   -0.00030    0.04356
 40 Cu   -0.00695    0.01294   -0.03015
 41 Cu    0.00367   -0.02561    0.01408
 42 Cu    0.01837    0.02175   -0.02462
 43 Cu   -0.00080    0.00161   -0.00119
 44 Cu   -0.00060    0.00210   -0.00184
 45 Cu    0.00033   -0.00330   -0.00694
 46 Cu   -0.00108    0.00418   -0.00282
 47 Cu    0.00352    0.00442   -0.00254
 48 H     0.01724   -0.02404    0.00072
 49 H    -0.00616   -0.00780    0.03351
 50 H     0.00539   -0.02117    0.02005
 51 H     0.05086    0.03682    0.05157
 52 H     0.00420   -0.28730   -0.37135
 53 H     0.00025   -0.00328    0.00565
 54 H    -0.00130   -0.00178    0.00551
 55 H     0.00611   -0.03158    0.00434
 56 H     0.01300    0.06406    0.02933
 57 H     0.00174   -0.00089    0.00237
 58 H    -0.00600   -0.00469   -0.00079
 59 H    -0.03111   -0.00757    0.00635
 60 H    -0.01057   -0.00465    0.04411
 61 H    -0.00590   -0.01891    0.00797
 62 H    -0.00328   -0.01644    0.01013
 63 H     0.00777   -0.01164    0.04274
 64 H    -0.01578    0.01558   -0.00471
 65 O    -0.00151    0.01267   -0.01770
 66 O     0.01366    0.06444    0.05741
 67 O    -0.01105   -0.01348    0.00612
 68 O     0.03524    0.00048    0.01861
 69 O     0.00613   -0.00451   -0.00753
 70 O     0.03916   -0.00210   -0.03997
 71 O    -0.02316    0.01590    0.02344
 72 O     0.02919   -0.08554   -0.01063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174328    1.507245   14.206254    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448153    3.721859   14.196807    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733494    1.502885   14.205556    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017943    3.721209   14.198040    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314749    4.485736   16.293008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988166    2.291031   16.412238    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731127    4.475907   16.351841    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452878    2.264653   16.347906    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731651    5.933184   14.218788    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017563    8.177277   14.191178    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299362    5.947014   14.202176    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583861    8.179372   14.191442    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586966    6.716815   16.289245    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291241    8.947970   16.294764    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017894    6.715845   16.283796    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280334    1.508623   14.222036    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581224    3.719831   14.190439    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144508    4.484997   16.265424    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586362    2.251658   16.282934    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162671    5.950794   14.190176    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445538    8.176821   14.185366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727385    8.923964   16.271674    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439167    6.705092   16.281415    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160837    8.935684   16.275835    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297980    1.235569   20.077155    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184828    2.109134   19.056678    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873662    2.076668   20.852345    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026342    4.105767   19.608214    ( 0.0000,  0.0000,  0.0000)
  52 H      4.044475    3.313363   17.536547    ( 0.0000,  0.0000,  0.0000)
  53 H      0.783781    3.554489   20.063437    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993412    4.726528   19.051342    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529145    1.251674   20.756057    ( 0.0000,  0.0000,  0.0000)
  56 H      4.334983    3.268026   19.997929    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430832    5.809271   20.833642    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684535    6.501626   20.950859    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812873    8.666471   20.061541    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997851    8.748015   19.024652    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601332    7.827224   20.436542    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966202    8.457824   18.996017    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657649    5.514745   20.262090    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527677    7.082136   20.537232    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507333    2.124290   19.992183    ( 0.0000,  0.0000,  0.0000)
  66 O      4.003695    4.031050   19.381745    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091190    8.656581   19.957631    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896122    2.139249   21.037736    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024358    6.667747   21.057740    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828011    8.677773   19.995592    ( 0.0000,  0.0000,  0.0000)
  71 O      1.288058    4.428626   19.948139    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017849    6.261611   20.823325    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:55:43  -5.33   +inf  -266.169303    3             
iter:   2  09:56:47  -5.05  -3.49  -266.168628    2             
iter:   3  09:57:51  -5.92  -3.60  -266.166637    2             
iter:   4  09:58:55  -7.05  -4.33  -266.166593    2             
iter:   5  10:00:00  -6.74  -4.48  -266.166587    2             
iter:   6  10:01:04  -7.61  -4.44  -266.166574    2             

Converged after 6 iterations.

Dipole moment: (35.797819, 24.839643, -0.950950) |e|*Ang

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

Kinetic:       -613.314930
Potential:     +459.992061
External:        +0.000000
XC:            -123.490172
Entropy (-ST):   -0.545645
Local:          +10.919289
--------------------------
Free energy:   -266.439396
Extrapolated:  -266.166574

Fermi level: -3.10075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37809    0.23531
  0   295     -3.27795    0.21368
  0   296     -3.23515    0.19829
  0   297     -3.12616    0.14080

  1   294     -3.49200    0.24510
  1   295     -3.37407    0.23474
  1   296     -3.33198    0.22747
  1   297     -3.21725    0.19056



Forces in eV/Ang:
  0 Cu   -0.00317    0.00626    0.05161
  1 Cu    0.00575   -0.00494    0.05314
  2 Cu   -0.00168   -0.00468    0.04632
  3 Cu    0.00020   -0.00462    0.05736
  4 Cu   -0.00332    0.00417   -0.00173
  5 Cu   -0.00079    0.02529   -0.03284
  6 Cu    0.00077   -0.00791   -0.02024
  7 Cu    0.01028    0.02425   -0.01246
  8 Cu    0.00577    0.00269    0.00433
  9 Cu    0.00043    0.00002    0.00109
 10 Cu   -0.00058   -0.00101   -0.00532
 11 Cu    0.00140    0.00286   -0.00394
 12 Cu    0.01151    0.00792   -0.01044
 13 Cu    0.01031   -0.00550   -0.01456
 14 Cu   -0.00197    0.03332   -0.00738
 15 Cu    0.01414    0.00925    0.01634
 16 Cu   -0.00099    0.00458    0.05283
 17 Cu    0.00496    0.00552    0.04785
 18 Cu   -0.00109    0.00528    0.05246
 19 Cu    0.00729   -0.00292    0.04554
 20 Cu   -0.00382   -0.00005   -0.01079
 21 Cu   -0.01149    0.03228   -0.01825
 22 Cu   -0.01118    0.02366   -0.00557
 23 Cu    0.00137    0.00024    0.00457
 24 Cu    0.00135    0.00277   -0.00203
 25 Cu    0.00004    0.00212    0.00108
 26 Cu    0.00152    0.00066   -0.00083
 27 Cu    0.00073    0.00640   -0.00224
 28 Cu    0.00380    0.00178   -0.00712
 29 Cu    0.00468    0.00568   -0.00289
 30 Cu    0.00631    0.00169    0.04913
 31 Cu   -0.00441   -0.00557    0.03655
 32 Cu   -0.01600    0.03891    0.07363
 33 Cu   -0.00531    0.01676   -0.02583
 34 Cu   -0.00119    0.00235    0.00327
 35 Cu   -0.00068   -0.00031   -0.00133
 36 Cu   -0.00268    0.00492   -0.00578
 37 Cu    0.01029    0.00182   -0.00707
 38 Cu    0.00409    0.01088    0.04521
 39 Cu   -0.01049   -0.00040    0.04607
 40 Cu   -0.00703    0.01283   -0.02987
 41 Cu    0.00356   -0.02560    0.01406
 42 Cu    0.01821    0.02189   -0.02443
 43 Cu   -0.00097    0.00174   -0.00091
 44 Cu   -0.00090    0.00223   -0.00179
 45 Cu   -0.00053   -0.00321   -0.00954
 46 Cu   -0.00189    0.00372   -0.00419
 47 Cu    0.00387    0.00424   -0.00305
 48 H     0.00957   -0.01096   -0.00147
 49 H    -0.01183   -0.00782    0.01652
 50 H     0.01342   -0.02147    0.01857
 51 H     0.04377    0.03695    0.05270
 52 H     0.00419   -0.28671   -0.37118
 53 H     0.00168   -0.00063    0.00470
 54 H     0.00049   -0.00344    0.00925
 55 H     0.01370   -0.01420    0.00942
 56 H     0.01180    0.06645    0.02714
 57 H     0.00244   -0.00388    0.00127
 58 H    -0.00147   -0.00567   -0.00045
 59 H    -0.00607   -0.00768    0.00391
 60 H    -0.00311   -0.00225    0.00685
 61 H    -0.00625   -0.01996    0.00815
 62 H    -0.00331   -0.01674    0.00938
 63 H    -0.00287   -0.03566    0.02518
 64 H     0.00557   -0.02059    0.00705
 65 O     0.01268   -0.00042   -0.00734
 66 O     0.01785    0.06131    0.04922
 67 O    -0.00654   -0.01115    0.00131
 68 O     0.02028   -0.01676    0.01874
 69 O     0.00349   -0.00029   -0.00606
 70 O     0.01007   -0.00695   -0.00694
 71 O    -0.02576    0.01513    0.01482
 72 O     0.02231   -0.02974   -0.00370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174303    1.507228   14.206248    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448158    3.721849   14.196812    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733496    1.502878   14.205555    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017948    3.721205   14.198058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314736    4.485728   16.293012    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988252    2.290933   16.412117    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731107    4.475936   16.351818    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452838    2.264612   16.347837    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731659    5.933182   14.218792    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017565    8.177264   14.191187    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299353    5.947004   14.202200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583849    8.179364   14.191462    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586952    6.716799   16.289246    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291260    8.947945   16.294741    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017893    6.715817   16.283797    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280343    1.508613   14.222045    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581201    3.719824   14.190460    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144525    4.484973   16.265437    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586373    2.251641   16.282919    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162652    5.950793   14.190180    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445529    8.176815   14.185384    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727364    8.923958   16.271650    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439160    6.705060   16.281431    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160816    8.935658   16.275825    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298108    1.235297   20.077204    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184952    2.109073   19.056968    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873684    2.076550   20.852400    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026837    4.105709   19.608090    ( 0.0000,  0.0000,  0.0000)
  52 H      4.044853    3.313460   17.536633    ( 0.0000,  0.0000,  0.0000)
  53 H      0.784005    3.554321   20.063354    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993642    4.726380   19.051301    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529144    1.251426   20.756002    ( 0.0000,  0.0000,  0.0000)
  56 H      4.335316    3.267896   19.997965    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430894    5.808984   20.833605    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684555    6.501307   20.950864    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812582    8.666347   20.061613    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997777    8.747906   19.025090    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601387    7.827060   20.436562    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966208    8.457673   18.996150    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657865    5.514788   20.262259    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527540    7.082291   20.537153    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507271    2.124446   19.991953    ( 0.0000,  0.0000,  0.0000)
  66 O      4.003787    4.030887   19.381628    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091065    8.656455   19.957689    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896404    2.139447   21.037692    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024246    6.667385   21.057675    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828559    8.677814   19.995164    ( 0.0000,  0.0000,  0.0000)
  71 O      1.288045    4.428661   19.948231    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017983    6.260567   20.823291    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:06:04  -5.28   +inf  -266.168829    3             
iter:   2  10:07:08  -5.17  -3.51  -266.168114    3             
iter:   3  10:08:13  -5.91  -3.70  -266.166625    2             
iter:   4  10:09:17  -7.08  -4.07  -266.166556    2             
iter:   5  10:10:21  -6.25  -4.16  -266.166487    2             
iter:   6  10:11:26  -7.18  -4.36  -266.166473    2             
iter:   7  10:12:30  -6.63  -4.38  -266.166489    2             
iter:   8  10:13:34  -8.09  -5.08  -266.166487    2             

Converged after 8 iterations.

Dipole moment: (35.791416, 24.840062, -0.948123) |e|*Ang

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

Kinetic:       -613.305892
Potential:     +459.983840
External:        +0.000000
XC:            -123.491226
Entropy (-ST):   -0.545594
Local:          +10.919587
--------------------------
Free energy:   -266.439284
Extrapolated:  -266.166487

Fermi level: -3.10058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37779    0.23529
  0   295     -3.27766    0.21364
  0   296     -3.23495    0.19827
  0   297     -3.12592    0.14075

  1   294     -3.49181    0.24510
  1   295     -3.37391    0.23474
  1   296     -3.33174    0.22746
  1   297     -3.21700    0.19052



Forces in eV/Ang:
  0 Cu   -0.00326    0.00598    0.04545
  1 Cu    0.00601   -0.00492    0.04703
  2 Cu   -0.00204   -0.00499    0.03993
  3 Cu   -0.00017   -0.00461    0.05119
  4 Cu   -0.00323    0.00424   -0.00359
  5 Cu   -0.00081    0.02540   -0.03509
  6 Cu    0.00078   -0.00809   -0.02225
  7 Cu    0.01042    0.02437   -0.01443
  8 Cu    0.00585    0.00334    0.00228
  9 Cu    0.00067   -0.00015   -0.00142
 10 Cu    0.00005   -0.00117   -0.00743
 11 Cu    0.00168    0.00260   -0.00606
 12 Cu    0.01102    0.00682   -0.01064
 13 Cu    0.00975   -0.00465   -0.01376
 14 Cu   -0.00029    0.03132   -0.00754
 15 Cu    0.01557    0.00921    0.01609
 16 Cu   -0.00066    0.00472    0.04639
 17 Cu    0.00509    0.00558    0.04124
 18 Cu   -0.00119    0.00551    0.04630
 19 Cu    0.00748   -0.00286    0.03920
 20 Cu   -0.00407    0.00003   -0.01340
 21 Cu   -0.01164    0.03227   -0.02030
 22 Cu   -0.01125    0.02350   -0.00818
 23 Cu    0.00186    0.00023    0.00288
 24 Cu    0.00089    0.00320   -0.00360
 25 Cu   -0.00096    0.00165   -0.00076
 26 Cu    0.00086    0.00124   -0.00340
 27 Cu   -0.00025    0.00633   -0.00292
 28 Cu    0.00210    0.00265   -0.00698
 29 Cu    0.00424    0.00659   -0.00341
 30 Cu    0.00677    0.00144    0.04273
 31 Cu   -0.00431   -0.00575    0.03018
 32 Cu   -0.01613    0.03913    0.07118
 33 Cu   -0.00542    0.01664   -0.02804
 34 Cu   -0.00185    0.00279    0.00174
 35 Cu   -0.00128   -0.00082   -0.00313
 36 Cu   -0.00382    0.00420   -0.00732
 37 Cu    0.00909    0.00187   -0.00766
 38 Cu    0.00386    0.01102    0.03874
 39 Cu   -0.01080   -0.00036    0.03973
 40 Cu   -0.00689    0.01290   -0.03280
 41 Cu    0.00366   -0.02568    0.01196
 42 Cu    0.01842    0.02186   -0.02683
 43 Cu   -0.00044    0.00118   -0.00335
 44 Cu    0.00023    0.00255   -0.00422
 45 Cu    0.00086   -0.00343   -0.00943
 46 Cu   -0.00043    0.00443   -0.00521
 47 Cu    0.00425    0.00488   -0.00339
 48 H     0.00136    0.00329   -0.00338
 49 H    -0.01985   -0.00789   -0.00615
 50 H     0.02438   -0.02134    0.01613
 51 H     0.03094    0.03736    0.05570
 52 H     0.00460   -0.28650   -0.37132
 53 H     0.00150    0.00080    0.00445
 54 H     0.00026   -0.00321    0.00881
 55 H     0.02076    0.00308    0.01393
 56 H     0.01043    0.06907    0.02460
 57 H     0.00408   -0.00810   -0.00028
 58 H     0.00170   -0.00682   -0.00069
 59 H     0.02289   -0.00736    0.00165
 60 H     0.00502    0.00081   -0.03578
 61 H    -0.00762   -0.02245    0.00948
 62 H    -0.00380   -0.01733    0.00546
 63 H    -0.01577   -0.06380    0.00349
 64 H     0.02783   -0.05751    0.01914
 65 O     0.02976   -0.01710    0.01783
 66 O     0.03372    0.05818    0.04980
 67 O    -0.00213   -0.00843    0.00291
 68 O     0.00172   -0.03714    0.01431
 69 O    -0.00227    0.00422   -0.00574
 70 O    -0.03260   -0.01219    0.04116
 71 O    -0.02624    0.01347    0.01317
 72 O     0.01156    0.04292    0.00389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174267    1.507209   14.206212    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448168    3.721832   14.196793    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733505    1.502866   14.205528    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017955    3.721197   14.198058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314717    4.485710   16.293008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988364    2.290804   16.411935    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731095    4.475952   16.351778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452790    2.264550   16.347722    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731676    5.933176   14.218779    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017563    8.177250   14.191181    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299329    5.946984   14.202214    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583824    8.179356   14.191457    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586919    6.716769   16.289239    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291269    8.947915   16.294698    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017889    6.715783   16.283784    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280348    1.508604   14.222037    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581163    3.719808   14.190469    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144535    4.484931   16.265438    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586382    2.251618   16.282883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162630    5.950784   14.190157    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445529    8.176811   14.185381    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727346    8.923947   16.271603    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439164    6.705018   16.281438    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160791    8.935627   16.275805    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298156    1.235137   20.077241    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185006    2.108979   19.057026    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873901    2.076370   20.852442    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027394    4.105625   19.607945    ( 0.0000,  0.0000,  0.0000)
  52 H      4.045433    3.313608   17.536757    ( 0.0000,  0.0000,  0.0000)
  53 H      0.784348    3.554099   20.063219    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993998    4.726151   19.051254    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529273    1.251363   20.756003    ( 0.0000,  0.0000,  0.0000)
  56 H      4.335796    3.267742   19.997976    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431012    5.808479   20.833522    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684651    6.500803   20.950870    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812647    8.666161   20.061680    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997809    8.747793   19.025007    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601451    7.826776   20.436610    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966210    8.457436   18.996297    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657967    5.514360   20.262140    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527730    7.081858   20.537251    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507470    2.124399   19.991979    ( 0.0000,  0.0000,  0.0000)
  66 O      4.004142    4.030593   19.381415    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090955    8.656312   19.957768    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896513    2.139394   21.037574    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024167    6.666921   21.057588    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828687    8.677784   19.995307    ( 0.0000,  0.0000,  0.0000)
  71 O      1.288004    4.428692   19.948301    ( 0.0000,  0.0000,  0.0000)
  72 O      5.018013    6.260220   20.823376    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:31  -5.85   +inf  -266.166916    3             
iter:   2  10:18:35  -5.86  -3.88  -266.166699    2             
iter:   3  10:19:39  -6.69  -4.04  -266.166456    2             
iter:   4  10:20:44  -6.63  -4.53  -266.166464    2             
iter:   5  10:21:48  -7.92  -4.79  -266.166461    2             

Converged after 5 iterations.

Dipole moment: (35.788563, 24.839533, -0.948166) |e|*Ang

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

Kinetic:       -613.248249
Potential:     +459.932881
External:        +0.000000
XC:            -123.495770
Entropy (-ST):   -0.545617
Local:          +10.917486
--------------------------
Free energy:   -266.439269
Extrapolated:  -266.166461

Fermi level: -3.10013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37738    0.23529
  0   295     -3.27722    0.21364
  0   296     -3.23450    0.19827
  0   297     -3.12547    0.14075

  1   294     -3.49135    0.24510
  1   295     -3.37348    0.23474
  1   296     -3.33130    0.22746
  1   297     -3.21656    0.19053



Forces in eV/Ang:
  0 Cu   -0.00328    0.00598    0.04672
  1 Cu    0.00596   -0.00494    0.04825
  2 Cu   -0.00196   -0.00501    0.04130
  3 Cu   -0.00013   -0.00461    0.05250
  4 Cu   -0.00334    0.00433   -0.00380
  5 Cu   -0.00090    0.02533   -0.03525
  6 Cu    0.00083   -0.00802   -0.02249
  7 Cu    0.01038    0.02423   -0.01475
  8 Cu    0.00627    0.00328    0.00343
  9 Cu    0.00038    0.00015   -0.00043
 10 Cu   -0.00033   -0.00116   -0.00653
 11 Cu    0.00143    0.00280   -0.00541
 12 Cu    0.01085    0.00658   -0.00902
 13 Cu    0.00967   -0.00362   -0.01161
 14 Cu    0.00033    0.03198   -0.00731
 15 Cu    0.01465    0.00844    0.01604
 16 Cu   -0.00068    0.00474    0.04774
 17 Cu    0.00511    0.00555    0.04269
 18 Cu   -0.00121    0.00553    0.04762
 19 Cu    0.00744   -0.00287    0.04053
 20 Cu   -0.00393   -0.00013   -0.01342
 21 Cu   -0.01165    0.03236   -0.02038
 22 Cu   -0.01116    0.02364   -0.00818
 23 Cu    0.00137    0.00026    0.00374
 24 Cu    0.00089    0.00316   -0.00275
 25 Cu   -0.00056    0.00191   -0.00022
 26 Cu    0.00135    0.00099   -0.00262
 27 Cu    0.00029    0.00637   -0.00179
 28 Cu    0.00186    0.00273   -0.00516
 29 Cu    0.00391    0.00701   -0.00203
 30 Cu    0.00671    0.00141    0.04405
 31 Cu   -0.00431   -0.00571    0.03149
 32 Cu   -0.01601    0.03895    0.07103
 33 Cu   -0.00538    0.01673   -0.02815
 34 Cu   -0.00174    0.00262    0.00253
 35 Cu   -0.00069   -0.00058   -0.00242
 36 Cu   -0.00400    0.00475   -0.00666
 37 Cu    0.00914    0.00186   -0.00586
 38 Cu    0.00390    0.01107    0.04014
 39 Cu   -0.01078   -0.00037    0.04115
 40 Cu   -0.00693    0.01282   -0.03272
 41 Cu    0.00354   -0.02574    0.01183
 42 Cu    0.01831    0.02199   -0.02683
 43 Cu   -0.00019    0.00127   -0.00224
 44 Cu   -0.00013    0.00236   -0.00334
 45 Cu    0.00106   -0.00395   -0.00738
 46 Cu   -0.00051    0.00473   -0.00419
 47 Cu    0.00447    0.00485   -0.00208
 48 H     0.00110    0.00359   -0.00355
 49 H    -0.01943   -0.00827   -0.00581
 50 H     0.02244   -0.02181    0.01647
 51 H     0.02744    0.03714    0.05587
 52 H     0.00599   -0.28569   -0.37135
 53 H     0.00240    0.00033    0.00371
 54 H     0.00082   -0.00296    0.00468
 55 H     0.02065    0.00214    0.01335
 56 H     0.01119    0.06828    0.02383
 57 H     0.00325   -0.00898   -0.00078
 58 H     0.00243   -0.00888   -0.00087
 59 H     0.02563   -0.00813    0.00245
 60 H     0.00392   -0.00042   -0.02882
 61 H    -0.00757   -0.02323    0.00890
 62 H    -0.00416   -0.01893    0.00351
 63 H    -0.01385   -0.06153    0.00480
 64 H     0.02648   -0.05490    0.01847
 65 O     0.02922   -0.01814    0.01813
 66 O     0.03190    0.06326    0.04624
 67 O    -0.00044   -0.01336   -0.00013
 68 O     0.00076   -0.04086    0.01456
 69 O    -0.00821    0.00125   -0.00340
 70 O    -0.03982   -0.01590    0.04225
 71 O    -0.01718    0.00810    0.00722
 72 O     0.01047    0.05447    0.00468

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174228    1.507189   14.206163    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448179    3.721813   14.196764    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733516    1.502849   14.205489    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017962    3.721189   14.198050    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314691    4.485677   16.293020    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988499    2.290658   16.411724    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731100    4.475965   16.351728    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452723    2.264457   16.347562    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731694    5.933168   14.218763    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017556    8.177234   14.191171    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299295    5.946958   14.202226    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583793    8.179346   14.191439    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586875    6.716727   16.289240    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291266    8.947880   16.294661    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017877    6.715751   16.283778    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280350    1.508593   14.222024    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581116    3.719785   14.190477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144534    4.484879   16.265438    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586389    2.251590   16.282852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162607    5.950769   14.190122    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445532    8.176805   14.185368    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727333    8.923922   16.271562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439176    6.704971   16.281448    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160765    8.935589   16.275794    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298121    1.235093   20.077264    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184998    2.108846   19.056856    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874289    2.076119   20.852479    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027975    4.105514   19.607781    ( 0.0000,  0.0000,  0.0000)
  52 H      4.046244    3.313798   17.536889    ( 0.0000,  0.0000,  0.0000)
  53 H      0.784829    3.553813   20.063019    ( 0.0000,  0.0000,  0.0000)
  54 H      0.994489    4.725840   19.051139    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529534    1.251468   20.756051    ( 0.0000,  0.0000,  0.0000)
  56 H      4.336440    3.267557   19.997954    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431178    5.807737   20.833385    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684834    6.500080   20.950876    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813107    8.665902   20.061752    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997932    8.747657   19.024498    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601525    7.826356   20.436677    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966202    8.457085   18.996430    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657985    5.513487   20.261752    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528233    7.080867   20.537518    ( 0.0000,  0.0000,  0.0000)
  65 O      7.507925    2.124134   19.992266    ( 0.0000,  0.0000,  0.0000)
  66 O      4.004739    4.030245   19.381064    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090881    8.656083   19.957828    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896441    2.139035   21.037384    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024202    6.666309   21.057510    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828293    8.677633   19.996038    ( 0.0000,  0.0000,  0.0000)
  71 O      1.288057    4.428647   19.948269    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017924    6.260725   20.823592    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:28:58  -5.74   +inf  -266.166647    2             
iter:   2  10:30:02  -6.64  -4.13  -266.166541    2             
iter:   3  10:31:06  -7.28  -4.22  -266.166506    2             
iter:   4  10:32:11  -6.50  -4.41  -266.166473    2             
iter:   5  10:33:15  -7.11  -4.57  -266.166481    2             
iter:   6  10:34:19  -7.22  -4.80  -266.166477    2             
iter:   7  10:35:24  -7.66  -5.03  -266.166466    2             

Converged after 7 iterations.

Dipole moment: (35.794413, 24.837552, -0.948269) |e|*Ang

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

Kinetic:       -613.183038
Potential:     +459.870717
External:        +0.000000
XC:            -123.498762
Entropy (-ST):   -0.545611
Local:          +10.917422
--------------------------
Free energy:   -266.439272
Extrapolated:  -266.166466

Fermi level: -3.10026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37752    0.23529
  0   295     -3.27737    0.21365
  0   296     -3.23467    0.19829
  0   297     -3.12558    0.14074

  1   294     -3.49150    0.24510
  1   295     -3.37362    0.23475
  1   296     -3.33144    0.22746
  1   297     -3.21672    0.19054



Forces in eV/Ang:
  0 Cu   -0.00307    0.00638    0.04575
  1 Cu    0.00562   -0.00495    0.04733
  2 Cu   -0.00158   -0.00453    0.04063
  3 Cu    0.00043   -0.00461    0.05160
  4 Cu   -0.00321    0.00405   -0.00383
  5 Cu   -0.00073    0.02547   -0.03485
  6 Cu    0.00074   -0.00810   -0.02220
  7 Cu    0.01037    0.02439   -0.01461
  8 Cu    0.00590    0.00272    0.00355
  9 Cu   -0.00024    0.00043    0.00024
 10 Cu   -0.00080   -0.00108   -0.00665
 11 Cu    0.00144    0.00289   -0.00560
 12 Cu    0.01181    0.00696   -0.01087
 13 Cu    0.00761   -0.00292   -0.01141
 14 Cu   -0.00101    0.02902   -0.00714
 15 Cu    0.01604    0.01002    0.01592
 16 Cu   -0.00115    0.00436    0.04700
 17 Cu    0.00486    0.00548    0.04211
 18 Cu   -0.00099    0.00502    0.04656
 19 Cu    0.00716   -0.00292    0.03963
 20 Cu   -0.00393   -0.00004   -0.01245
 21 Cu   -0.01139    0.03211   -0.02015
 22 Cu   -0.01138    0.02342   -0.00706
 23 Cu    0.00062    0.00024    0.00395
 24 Cu    0.00159    0.00288   -0.00289
 25 Cu    0.00073    0.00221    0.00026
 26 Cu    0.00201    0.00035   -0.00162
 27 Cu    0.00132    0.00637   -0.00435
 28 Cu    0.00319    0.00195   -0.00639
 29 Cu    0.00436    0.00707   -0.00327
 30 Cu    0.00612    0.00182    0.04340
 31 Cu   -0.00451   -0.00557    0.03074
 32 Cu   -0.01619    0.03906    0.07183
 33 Cu   -0.00545    0.01671   -0.02748
 34 Cu   -0.00097    0.00214    0.00205
 35 Cu   -0.00011    0.00008   -0.00224
 36 Cu   -0.00341    0.00516   -0.00872
 37 Cu    0.00974    0.00183   -0.00685
 38 Cu    0.00414    0.01070    0.03936
 39 Cu   -0.01027   -0.00038    0.04022
 40 Cu   -0.00707    0.01300   -0.03149
 41 Cu    0.00365   -0.02546    0.01221
 42 Cu    0.01825    0.02172   -0.02618
 43 Cu   -0.00082    0.00165   -0.00084
 44 Cu   -0.00155    0.00192   -0.00265
 45 Cu    0.00051   -0.00399   -0.00663
 46 Cu   -0.00211    0.00443   -0.00613
 47 Cu    0.00371    0.00392   -0.00408
 48 H     0.00859   -0.00929   -0.00222
 49 H    -0.01134   -0.00794    0.01741
 50 H     0.00659   -0.02009    0.01892
 51 H     0.02854    0.03672    0.05641
 52 H     0.00522   -0.28531   -0.37292
 53 H     0.00031    0.00065    0.00488
 54 H    -0.00281    0.00007   -0.00058
 55 H     0.01061   -0.01904    0.00614
 56 H     0.00909    0.06865    0.02268
 57 H    -0.00033   -0.00018    0.00081
 58 H    -0.00440   -0.00686   -0.00174
 59 H    -0.00229   -0.00716    0.00438
 60 H    -0.00665   -0.00384    0.02793
 61 H    -0.00694   -0.01942    0.00717
 62 H    -0.00448   -0.01835    0.00115
 63 H     0.00334   -0.02193    0.03330
 64 H    -0.00426   -0.00493    0.00053
 65 O     0.01103   -0.00466   -0.00705
 66 O     0.04153    0.06425    0.05846
 67 O    -0.00615   -0.01473    0.00514
 68 O     0.03184   -0.01537    0.01793
 69 O     0.00805   -0.00653   -0.00683
 70 O    -0.00010   -0.00496   -0.03123
 71 O    -0.01868    0.00860    0.01843
 72 O     0.02171   -0.05092   -0.01196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174178    1.507157   14.206103    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448182    3.721797   14.196735    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733522    1.502826   14.205435    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017968    3.721182   14.198031    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314673    4.485636   16.293022    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988625    2.290508   16.411491    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731099    4.475926   16.351670    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452654    2.264356   16.347352    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731703    5.933157   14.218746    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017554    8.177211   14.191155    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299271    5.946930   14.202244    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583766    8.179324   14.191424    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586835    6.716671   16.289212    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291271    8.947828   16.294612    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017864    6.715721   16.283763    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280361    1.508572   14.221999    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581069    3.719767   14.190488    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144532    4.484822   16.265403    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586404    2.251555   16.282812    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162574    5.950755   14.190098    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445515    8.176792   14.185357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727316    8.923884   16.271542    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439172    6.704912   16.281435    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160725    8.935529   16.275763    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298119    1.234962   20.077294    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185057    2.108676   19.056819    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874607    2.075816   20.852547    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028602    4.105362   19.607600    ( 0.0000,  0.0000,  0.0000)
  52 H      4.047302    3.314052   17.537022    ( 0.0000,  0.0000,  0.0000)
  53 H      0.785426    3.553463   20.062768    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995072    4.725488   19.050865    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529773    1.251408   20.756033    ( 0.0000,  0.0000,  0.0000)
  56 H      4.337230    3.267337   19.997878    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431334    5.806882   20.833214    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685000    6.499150   20.950866    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813533    8.665577   20.061863    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997979    8.747438   19.024456    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601623    7.825852   20.436735    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966180    8.456621   18.996514    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658194    5.512783   20.261538    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528568    7.080089   20.537673    ( 0.0000,  0.0000,  0.0000)
  65 O      7.508357    2.123856   19.992421    ( 0.0000,  0.0000,  0.0000)
  66 O      4.005757    4.029854   19.380764    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090750    8.655738   19.957953    ( 0.0000,  0.0000,  0.0000)
  68 O      4.896678    2.138762   21.037171    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024094    6.665405   21.057383    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827993    8.677533   19.996204    ( 0.0000,  0.0000,  0.0000)
  71 O      1.288180    4.428529   19.948309    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017890    6.260419   20.823675    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:40:25  -5.79   +inf  -266.166563    3             
iter:   2  10:41:29  -6.56  -4.15  -266.166453    2             
iter:   3  10:42:33  -7.20  -4.26  -266.166410    2             
iter:   4  10:43:38  -6.36  -4.49  -266.166398    2             
iter:   5  10:44:42  -7.54  -4.64  -266.166383    2             

Converged after 5 iterations.

Dipole moment: (35.789669, 24.835681, -0.949314) |e|*Ang

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

Kinetic:       -613.147552
Potential:     +459.841144
External:        +0.000000
XC:            -123.506661
Entropy (-ST):   -0.545601
Local:          +10.919487
--------------------------
Free energy:   -266.439184
Extrapolated:  -266.166383

Fermi level: -3.10103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37824    0.23529
  0   295     -3.27815    0.21365
  0   296     -3.23548    0.19831
  0   297     -3.12634    0.14073

  1   294     -3.49226    0.24510
  1   295     -3.37440    0.23475
  1   296     -3.33221    0.22746
  1   297     -3.21749    0.19054



Forces in eV/Ang:
  0 Cu   -0.00303    0.00628    0.04609
  1 Cu    0.00557   -0.00499    0.04763
  2 Cu   -0.00149   -0.00463    0.04080
  3 Cu    0.00053   -0.00464    0.05188
  4 Cu   -0.00317    0.00408   -0.00371
  5 Cu   -0.00058    0.02535   -0.03466
  6 Cu    0.00060   -0.00808   -0.02201
  7 Cu    0.01026    0.02422   -0.01437
  8 Cu    0.00659    0.00299    0.00382
  9 Cu    0.00002    0.00034    0.00059
 10 Cu   -0.00096   -0.00085   -0.00625
 11 Cu    0.00091    0.00271   -0.00563
 12 Cu    0.01080    0.00648   -0.01140
 13 Cu    0.00654   -0.00034   -0.01206
 14 Cu   -0.00032    0.02882   -0.00800
 15 Cu    0.01519    0.00989    0.01424
 16 Cu   -0.00124    0.00445    0.04735
 17 Cu    0.00481    0.00550    0.04236
 18 Cu   -0.00094    0.00512    0.04688
 19 Cu    0.00712   -0.00292    0.04002
 20 Cu   -0.00402   -0.00016   -0.01228
 21 Cu   -0.01145    0.03220   -0.01993
 22 Cu   -0.01146    0.02355   -0.00694
 23 Cu    0.00043    0.00014    0.00369
 24 Cu    0.00138    0.00315   -0.00307
 25 Cu    0.00064    0.00239   -0.00038
 26 Cu    0.00216    0.00040   -0.00213
 27 Cu    0.00192    0.00638   -0.00482
 28 Cu    0.00358    0.00208   -0.00865
 29 Cu    0.00424    0.00650   -0.00521
 30 Cu    0.00598    0.00174    0.04371
 31 Cu   -0.00457   -0.00552    0.03111
 32 Cu   -0.01624    0.03889    0.07185
 33 Cu   -0.00538    0.01680   -0.02729
 34 Cu   -0.00132    0.00211    0.00184
 35 Cu    0.00026    0.00005   -0.00261
 36 Cu   -0.00279    0.00527   -0.00916
 37 Cu    0.01048    0.00187   -0.00853
 38 Cu    0.00421    0.01078    0.03961
 39 Cu   -0.01013   -0.00038    0.04049
 40 Cu   -0.00705    0.01297   -0.03144
 41 Cu    0.00369   -0.02544    0.01241
 42 Cu    0.01835    0.02182   -0.02600
 43 Cu   -0.00035    0.00163   -0.00110
 44 Cu   -0.00131    0.00208   -0.00295
 45 Cu    0.00007   -0.00354   -0.01077
 46 Cu   -0.00235    0.00391   -0.00712
 47 Cu    0.00398    0.00442   -0.00503
 48 H     0.01462   -0.01961   -0.00028
 49 H    -0.00621   -0.00911    0.02993
 50 H     0.00536   -0.02215    0.02021
 51 H     0.04512    0.03465    0.05204
 52 H     0.00699   -0.28409   -0.37304
 53 H     0.00113   -0.00286    0.00520
 54 H     0.00047   -0.00229    0.00128
 55 H     0.00769   -0.02775    0.00423
 56 H     0.01239    0.06393    0.02405
 57 H    -0.00053   -0.00248    0.00067
 58 H    -0.00486   -0.00854   -0.00124
 59 H    -0.02400   -0.00846    0.00724
 60 H    -0.00996   -0.00577    0.03950
 61 H    -0.00611   -0.01896    0.00640
 62 H    -0.00418   -0.01978    0.00440
 63 H     0.00866   -0.01125    0.04065
 64 H    -0.01506    0.01217   -0.00450
 65 O     0.00695   -0.00114   -0.01521
 66 O     0.02817    0.06961    0.05150
 67 O    -0.00577   -0.02361    0.00467
 68 O     0.03405   -0.01603    0.02218
 69 O     0.00149   -0.01177   -0.00241
 70 O     0.00804   -0.01140   -0.03626
 71 O    -0.00103   -0.00049    0.00898
 72 O     0.02520   -0.05805   -0.01149

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174129    1.507118   14.206037    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448182    3.721782   14.196714    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733521    1.502803   14.205375    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017965    3.721173   14.198003    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314646    4.485580   16.293008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988722    2.290398   16.411236    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731105    4.475845   16.351592    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452574    2.264247   16.347076    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731698    5.933142   14.218728    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017554    8.177187   14.191132    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299255    5.946903   14.202259    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583746    8.179292   14.191404    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586809    6.716605   16.289150    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291287    8.947765   16.294519    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017847    6.715685   16.283708    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280373    1.508543   14.221961    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581027    3.719753   14.190497    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144538    4.484763   16.265331    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586436    2.251515   16.282739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162539    5.950740   14.190080    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445484    8.176774   14.185345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727289    8.923841   16.271475    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439149    6.704837   16.281384    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160676    8.935458   16.275699    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298245    1.234588   20.077359    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185257    2.108453   19.057100    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874844    2.075431   20.852666    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029530    4.105144   19.607342    ( 0.0000,  0.0000,  0.0000)
  52 H      4.048613    3.314337   17.537091    ( 0.0000,  0.0000,  0.0000)
  53 H      0.786140    3.553002   20.062474    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995789    4.725062   19.050479    ( 0.0000,  0.0000,  0.0000)
  55 H      4.529948    1.251060   20.755927    ( 0.0000,  0.0000,  0.0000)
  56 H      4.338201    3.267025   19.997778    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431478    5.805893   20.833011    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685141    6.498009   20.950850    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813577    8.665171   20.062053    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997906    8.747115   19.025017    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601753    7.825278   20.436775    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966148    8.456033   18.996606    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658658    5.512398   20.261604    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528580    7.079773   20.537647    ( 0.0000,  0.0000,  0.0000)
  65 O      7.508702    2.123622   19.992325    ( 0.0000,  0.0000,  0.0000)
  66 O      4.006955    4.029521   19.380415    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090572    8.655150   19.958126    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897229    2.138552   21.037008    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023956    6.664158   21.057281    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827916    8.677376   19.995778    ( 0.0000,  0.0000,  0.0000)
  71 O      1.288641    4.428203   19.948266    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017961    6.259257   20.823642    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:51:48  -5.49   +inf  -266.167111    2             
iter:   2  10:52:52  -5.80  -3.83  -266.166800    2             
iter:   3  10:53:57  -6.54  -3.92  -266.166497    2             
iter:   4  10:55:01  -6.19  -4.41  -266.166476    2             
iter:   5  10:56:05  -7.39  -4.55  -266.166441    2             
iter:   6  10:57:10  -7.24  -4.65  -266.166425    2             
iter:   7  10:58:14  -7.51  -4.97  -266.166430    2             

Converged after 7 iterations.

Dipole moment: (35.782338, 24.831769, -0.948865) |e|*Ang

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

Kinetic:       -613.110534
Potential:     +459.817343
External:        +0.000000
XC:            -123.520961
Entropy (-ST):   -0.545616
Local:          +10.920530
--------------------------
Free energy:   -266.439238
Extrapolated:  -266.166430

Fermi level: -3.10012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37735    0.23529
  0   295     -3.27717    0.21363
  0   296     -3.23455    0.19830
  0   297     -3.12543    0.14074

  1   294     -3.49130    0.24510
  1   295     -3.37352    0.23475
  1   296     -3.33127    0.22746
  1   297     -3.21659    0.19055



Forces in eV/Ang:
  0 Cu   -0.00345    0.00593    0.04879
  1 Cu    0.00613   -0.00490    0.05029
  2 Cu   -0.00214   -0.00509    0.04318
  3 Cu   -0.00039   -0.00458    0.05455
  4 Cu   -0.00345    0.00445   -0.00355
  5 Cu   -0.00094    0.02513   -0.03495
  6 Cu    0.00102   -0.00796   -0.02208
  7 Cu    0.01044    0.02412   -0.01425
  8 Cu    0.00644    0.00323    0.00276
  9 Cu    0.00038    0.00035   -0.00053
 10 Cu   -0.00040   -0.00130   -0.00631
 11 Cu    0.00110    0.00277   -0.00600
 12 Cu    0.01099    0.00675   -0.00945
 13 Cu    0.00607   -0.00176   -0.01127
 14 Cu   -0.00052    0.02788   -0.00549
 15 Cu    0.01659    0.00988    0.01710
 16 Cu   -0.00037    0.00479    0.04992
 17 Cu    0.00532    0.00555    0.04456
 18 Cu   -0.00137    0.00562    0.04973
 19 Cu    0.00754   -0.00291    0.04267
 20 Cu   -0.00388   -0.00033   -0.01300
 21 Cu   -0.01161    0.03237   -0.01982
 22 Cu   -0.01119    0.02344   -0.00774
 23 Cu    0.00095    0.00061    0.00313
 24 Cu    0.00040    0.00298   -0.00278
 25 Cu   -0.00049    0.00191   -0.00082
 26 Cu    0.00150    0.00075   -0.00290
 27 Cu    0.00058    0.00608   -0.00224
 28 Cu    0.00193    0.00209   -0.00644
 29 Cu    0.00392    0.00713   -0.00307
 30 Cu    0.00711    0.00142    0.04608
 31 Cu   -0.00420   -0.00575    0.03359
 32 Cu   -0.01609    0.03883    0.07091
 33 Cu   -0.00555    0.01705   -0.02771
 34 Cu   -0.00177    0.00234    0.00163
 35 Cu   -0.00026   -0.00024   -0.00326
 36 Cu   -0.00317    0.00463   -0.00592
 37 Cu    0.00957    0.00181   -0.00631
 38 Cu    0.00379    0.01116    0.04217
 39 Cu   -0.01110   -0.00040    0.04324
 40 Cu   -0.00692    0.01274   -0.03247
 41 Cu    0.00338   -0.02580    0.01247
 42 Cu    0.01820    0.02190   -0.02623
 43 Cu    0.00022    0.00109   -0.00247
 44 Cu    0.00026    0.00187   -0.00342
 45 Cu    0.00105   -0.00347   -0.00977
 46 Cu   -0.00071    0.00422   -0.00512
 47 Cu    0.00463    0.00453   -0.00297
 48 H     0.01401   -0.01890   -0.00169
 49 H    -0.01040   -0.00857    0.01778
 50 H     0.01840   -0.02195    0.01740
 51 H     0.05548    0.03389    0.04949
 52 H     0.00606   -0.28356   -0.37270
 53 H    -0.00117   -0.00253    0.00593
 54 H     0.00162   -0.00401    0.01017
 55 H     0.01119   -0.01951    0.00622
 56 H     0.00987    0.06558    0.02268
 57 H     0.00306   -0.00790   -0.00120
 58 H    -0.00537   -0.00749   -0.00141
 59 H    -0.02857   -0.00729    0.00427
 60 H    -0.00312   -0.00214   -0.00181
 61 H    -0.00795   -0.01997    0.00725
 62 H    -0.00440   -0.01834    0.00605
 63 H    -0.00192   -0.03138    0.02491
 64 H    -0.00263   -0.01116    0.00169
 65 O     0.00473    0.00587   -0.01170
 66 O     0.00551    0.06728    0.06065
 67 O    -0.00396   -0.01746    0.00289
 68 O     0.02001   -0.01490    0.02549
 69 O     0.00415   -0.00089   -0.00164
 70 O     0.03002   -0.01064   -0.00251
 71 O    -0.01011    0.00945    0.00371
 72 O     0.02583   -0.04048   -0.00385

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      H           |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.174079    1.507078   14.205952    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448184    3.721769   14.196684    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733522    1.502773   14.205312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017957    3.721162   14.197962    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314614    4.485516   16.293010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988782    2.290306   16.410980    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731111    4.475709   16.351539    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452504    2.264132   16.346786    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731691    5.933131   14.218700    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017540    8.177159   14.191109    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299228    5.946869   14.202264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583721    8.179255   14.191369    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586774    6.716526   16.289099    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291288    8.947692   16.294420    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017820    6.715656   16.283653    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280378    1.508510   14.221912    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580982    3.719736   14.190494    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144545    4.484693   16.265277    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586469    2.251470   16.282671    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162511    5.950717   14.190047    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445464    8.176749   14.185324    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727267    8.923796   16.271382    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439135    6.704750   16.281333    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160629    8.935379   16.275639    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298473    1.234008   20.077434    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185520    2.108191   19.057471    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875215    2.074972   20.852783    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030899    4.104854   19.606973    ( 0.0000,  0.0000,  0.0000)
  52 H      4.050147    3.314654   17.537103    ( 0.0000,  0.0000,  0.0000)
  53 H      0.786922    3.552443   20.062153    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996646    4.724538   19.050132    ( 0.0000,  0.0000,  0.0000)
  55 H      4.530125    1.250583   20.755772    ( 0.0000,  0.0000,  0.0000)
  56 H      4.339297    3.266656   19.997635    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431669    5.804692   20.832747    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685253    6.496691   20.950826    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813207    8.664711   20.062265    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997834    8.746753   19.025455    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601882    7.824624   20.436811    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966104    8.455354   18.996732    ( 0.0000,  0.0000,  0.0000)
  63 H      4.659179    5.511968   20.261662    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528502    7.079490   20.537557    ( 0.0000,  0.0000,  0.0000)
  65 O      7.508931    2.123540   19.992057    ( 0.0000,  0.0000,  0.0000)
  66 O      4.007975    4.029199   19.380174    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090383    8.654442   19.958314    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897841    2.138408   21.036942    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023750    6.662770   21.057212    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828395    8.677178   19.995359    ( 0.0000,  0.0000,  0.0000)
  71 O      1.289264    4.427845   19.948059    ( 0.0000,  0.0000,  0.0000)
  72 O      5.018135    6.257603   20.823625    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:03:15  -5.55   +inf  -266.166621    2             
iter:   2  11:04:19  -6.48  -4.10  -266.166553    2             
iter:   3  11:05:24  -7.04  -4.17  -266.166469    2             
iter:   4  11:06:28  -6.03  -4.36  -266.166473    2             
iter:   5  11:07:32  -7.13  -4.48  -266.166418    2             
iter:   6  11:08:37  -7.10  -4.73  -266.166409    2             
iter:   7  11:09:41  -7.72  -4.94  -266.166415    2             

Converged after 7 iterations.

Dipole moment: (35.771990, 24.826535, -0.948144) |e|*Ang

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

Kinetic:       -613.072359
Potential:     +459.789392
External:        +0.000000
XC:            -123.527556
Entropy (-ST):   -0.545610
Local:          +10.916912
--------------------------
Free energy:   -266.439220
Extrapolated:  -266.166415

Fermi level: -3.09990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37719    0.23530
  0   295     -3.27695    0.21363
  0   296     -3.23432    0.19829
  0   297     -3.12519    0.14072

  1   294     -3.49110    0.24510
  1   295     -3.37333    0.23476
  1   296     -3.33106    0.22746
  1   297     -3.21639    0.19055



Forces in eV/Ang:
  0 Cu   -0.00315    0.00614    0.04696
  1 Cu    0.00573   -0.00496    0.04850
  2 Cu   -0.00173   -0.00482    0.04169
  3 Cu    0.00031   -0.00463    0.05274
  4 Cu   -0.00328    0.00426   -0.00417
  5 Cu   -0.00058    0.02511   -0.03531
  6 Cu    0.00076   -0.00802   -0.02244
  7 Cu    0.01034    0.02407   -0.01486
  8 Cu    0.00641    0.00294    0.00307
  9 Cu    0.00002    0.00058    0.00020
 10 Cu   -0.00079   -0.00111   -0.00643
 11 Cu    0.00103    0.00294   -0.00647
 12 Cu    0.01167    0.00745   -0.01133
 13 Cu    0.00461   -0.00161   -0.01172
 14 Cu   -0.00192    0.02755   -0.00681
 15 Cu    0.01634    0.00997    0.01706
 16 Cu   -0.00102    0.00459    0.04826
 17 Cu    0.00494    0.00553    0.04320
 18 Cu   -0.00103    0.00529    0.04784
 19 Cu    0.00723   -0.00292    0.04094
 20 Cu   -0.00410   -0.00034   -0.01283
 21 Cu   -0.01146    0.03238   -0.02018
 22 Cu   -0.01151    0.02344   -0.00742
 23 Cu    0.00044    0.00033    0.00341
 24 Cu    0.00094    0.00283   -0.00334
 25 Cu    0.00034    0.00213   -0.00073
 26 Cu    0.00204    0.00030   -0.00254
 27 Cu    0.00176    0.00627   -0.00304
 28 Cu    0.00322    0.00154   -0.00717
 29 Cu    0.00401    0.00684   -0.00383
 30 Cu    0.00634    0.00162    0.04456
 31 Cu   -0.00452   -0.00565    0.03193
 32 Cu   -0.01639    0.03874    0.07088
 33 Cu   -0.00552    0.01707   -0.02773
 34 Cu   -0.00132    0.00212    0.00132
 35 Cu    0.00018    0.00018   -0.00309
 36 Cu   -0.00230    0.00512   -0.00737
 37 Cu    0.01098    0.00143   -0.00803
 38 Cu    0.00407    0.01098    0.04045
 39 Cu   -0.01040   -0.00036    0.04149
 40 Cu   -0.00698    0.01281   -0.03218
 41 Cu    0.00361   -0.02558    0.01209
 42 Cu    0.01834    0.02184   -0.02629
 43 Cu   -0.00008    0.00130   -0.00155
 44 Cu   -0.00076    0.00162   -0.00326
 45 Cu   -0.00023   -0.00337   -0.00910
 46 Cu   -0.00196    0.00404   -0.00542
 47 Cu    0.00464    0.00406   -0.00285
 48 H     0.00621   -0.00529   -0.00322
 49 H    -0.01892   -0.00912   -0.00703
 50 H     0.02813   -0.02280    0.01560
 51 H     0.04292    0.03428    0.05262
 52 H     0.00599   -0.28271   -0.37199
 53 H    -0.00024    0.00094    0.00594
 54 H     0.00151   -0.00398    0.01107
 55 H     0.01863   -0.00298    0.01139
 56 H     0.00820    0.06754    0.02128
 57 H     0.00544   -0.01268   -0.00256
 58 H    -0.00216   -0.00778   -0.00082
 59 H     0.00109   -0.00687    0.00136
 60 H     0.00344    0.00073   -0.04242
 61 H    -0.01023   -0.02453    0.01025
 62 H    -0.00413   -0.01812    0.00691
 63 H    -0.01689   -0.06183    0.00124
 64 H     0.02256   -0.05350    0.01616
 65 O     0.02340   -0.00980    0.01878
 66 O     0.01557    0.06245    0.06113
 67 O     0.00277   -0.01074    0.00093
 68 O    -0.00105   -0.03163    0.02258
 69 O    -0.00090    0.00642   -0.00015
 70 O    -0.00952   -0.01566    0.05133
 71 O    -0.01338    0.00724    0.00464
 72 O     0.01557    0.04171    0.00846

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174021    1.507027   14.205845    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448182    3.721761   14.196657    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733518    1.502734   14.205237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017940    3.721152   14.197897    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314585    4.485451   16.292995    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988778    2.290227   16.410697    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731092    4.475502   16.351482    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452434    2.264001   16.346453    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731670    5.933117   14.218666    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017518    8.177122   14.191074    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299202    5.946830   14.202264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583699    8.179204   14.191323    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586748    6.716429   16.289038    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291295    8.947594   16.294292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017783    6.715625   16.283576    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280385    1.508465   14.221841    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580936    3.719725   14.190482    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144571    4.484614   16.265207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586532    2.251408   16.282569    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162482    5.950688   14.190014    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445436    8.176710   14.185298    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727223    8.923746   16.271265    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439106    6.704641   16.281269    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160580    8.935274   16.275579    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298688    1.233405   20.077496    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185717    2.107848   19.057505    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875955    2.074364   20.852877    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032671    4.104461   19.606503    ( 0.0000,  0.0000,  0.0000)
  52 H      4.052093    3.315028   17.537029    ( 0.0000,  0.0000,  0.0000)
  53 H      0.787878    3.551781   20.061767    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997744    4.723850   19.049805    ( 0.0000,  0.0000,  0.0000)
  55 H      4.530465    1.250228   20.755646    ( 0.0000,  0.0000,  0.0000)
  56 H      4.340619    3.266224   19.997414    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431980    5.803036   20.832359    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685413    6.495033   20.950803    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812929    8.664150   20.062466    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997883    8.746365   19.025024    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601980    7.823726   20.436904    ( 0.0000,  0.0000,  0.0000)
  62 H      0.966046    8.454507   18.996924    ( 0.0000,  0.0000,  0.0000)
  63 H      4.659528    5.510844   20.261258    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528805    7.078391   20.537668    ( 0.0000,  0.0000,  0.0000)
  65 O      7.509418    2.123312   19.992154    ( 0.0000,  0.0000,  0.0000)
  66 O      4.009104    4.028773   19.380042    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090291    8.653653   19.958502    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898189    2.137993   21.036924    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023554    6.661223   21.057202    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828762    8.676813   19.995931    ( 0.0000,  0.0000,  0.0000)
  71 O      1.290077    4.427372   19.947667    ( 0.0000,  0.0000,  0.0000)
  72 O      5.018245    6.256822   20.823865    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:14:38  -5.57   +inf  -266.166646    3             
iter:   2  11:15:43  -6.52  -4.08  -266.166611    2             
iter:   3  11:16:47  -7.17  -4.16  -266.166548    2             
iter:   4  11:17:51  -6.65  -4.34  -266.166546    3             
iter:   5  11:18:56  -7.20  -4.46  -266.166556    2             
iter:   6  11:20:00  -7.35  -4.63  -266.166550    2             
iter:   7  11:21:04  -7.16  -4.79  -266.166517    2             
iter:   8  11:22:09  -7.60  -4.85  -266.166525    2             

Converged after 8 iterations.

Dipole moment: (35.760385, 24.822198, -0.948388) |e|*Ang

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

Kinetic:       -613.107703
Potential:     +459.811467
External:        +0.000000
XC:            -123.511286
Entropy (-ST):   -0.545636
Local:          +10.913815
--------------------------
Free energy:   -266.439343
Extrapolated:  -266.166525

Fermi level: -3.10027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37767    0.23531
  0   295     -3.27729    0.21362
  0   296     -3.23464    0.19828
  0   297     -3.12553    0.14071

  1   294     -3.49153    0.24510
  1   295     -3.37373    0.23476
  1   296     -3.33141    0.22746
  1   297     -3.21674    0.19055



Forces in eV/Ang:
  0 Cu   -0.00321    0.00612    0.04642
  1 Cu    0.00576   -0.00497    0.04785
  2 Cu   -0.00179   -0.00485    0.04122
  3 Cu    0.00029   -0.00463    0.05223
  4 Cu   -0.00342    0.00415   -0.00459
  5 Cu   -0.00064    0.02501   -0.03556
  6 Cu    0.00082   -0.00826   -0.02290
  7 Cu    0.01034    0.02399   -0.01523
  8 Cu    0.00627    0.00264    0.00296
  9 Cu   -0.00006    0.00038   -0.00032
 10 Cu   -0.00074   -0.00138   -0.00689
 11 Cu    0.00137    0.00285   -0.00621
 12 Cu    0.01127    0.00684   -0.01169
 13 Cu    0.00670   -0.00115   -0.01229
 14 Cu   -0.00037    0.02812   -0.00838
 15 Cu    0.01583    0.00978    0.01481
 16 Cu   -0.00099    0.00459    0.04754
 17 Cu    0.00500    0.00556    0.04258
 18 Cu   -0.00107    0.00534    0.04723
 19 Cu    0.00722   -0.00291    0.04028
 20 Cu   -0.00412   -0.00024   -0.01316
 21 Cu   -0.01158    0.03251   -0.02068
 22 Cu   -0.01148    0.02347   -0.00784
 23 Cu    0.00062    0.00040    0.00359
 24 Cu    0.00093    0.00284   -0.00337
 25 Cu    0.00016    0.00216   -0.00034
 26 Cu    0.00213    0.00052   -0.00238
 27 Cu    0.00120    0.00586   -0.00479
 28 Cu    0.00305    0.00199   -0.00791
 29 Cu    0.00416    0.00612   -0.00432
 30 Cu    0.00645    0.00161    0.04395
 31 Cu   -0.00450   -0.00576    0.03135
 32 Cu   -0.01637    0.03861    0.07054
 33 Cu   -0.00548    0.01695   -0.02801
 34 Cu   -0.00120    0.00215    0.00171
 35 Cu   -0.00005   -0.00019   -0.00275
 36 Cu   -0.00362    0.00515   -0.00941
 37 Cu    0.00949    0.00183   -0.00856
 38 Cu    0.00407    0.01102    0.03982
 39 Cu   -0.01044   -0.00033    0.04089
 40 Cu   -0.00690    0.01296   -0.03250
 41 Cu    0.00349   -0.02548    0.01178
 42 Cu    0.01836    0.02191   -0.02675
 43 Cu   -0.00009    0.00152   -0.00155
 44 Cu   -0.00084    0.00173   -0.00349
 45 Cu    0.00056   -0.00423   -0.00870
 46 Cu   -0.00152    0.00395   -0.00700
 47 Cu    0.00406    0.00383   -0.00510
 48 H     0.00290    0.00066   -0.00359
 49 H    -0.01714   -0.00871   -0.00097
 50 H     0.01348   -0.02122    0.01780
 51 H     0.01808    0.03558    0.05951
 52 H     0.00606   -0.28182   -0.37145
 53 H    -0.00011    0.00483    0.00593
 54 H    -0.00271   -0.00057    0.00331
 55 H     0.01773   -0.00425    0.01069
 56 H     0.00658    0.06691    0.02291
 57 H     0.00236   -0.00439   -0.00105
 58 H    -0.00119   -0.00555   -0.00063
 59 H     0.02198   -0.00606    0.00084
 60 H    -0.00271   -0.00167   -0.00350
 61 H    -0.01057   -0.02518    0.01095
 62 H    -0.00389   -0.01726    0.00730
 63 H    -0.01051   -0.04730    0.01197
 64 H     0.01698   -0.04283    0.01256
 65 O     0.02277   -0.01630    0.01321
 66 O     0.04568    0.06492    0.05743
 67 O     0.00284   -0.00952   -0.00092
 68 O     0.01685   -0.02870    0.01812
 69 O     0.00250   -0.00335   -0.00450
 70 O    -0.02983   -0.01026    0.00482
 71 O    -0.01785    0.00311    0.01505
 72 O     0.01375    0.01305   -0.00214

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173951    1.506956   14.205710    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448172    3.721753   14.196622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733509    1.502681   14.205141    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017921    3.721140   14.197810    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314548    4.485371   16.292953    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988741    2.290181   16.410380    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731077    4.475227   16.351385    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452349    2.263847   16.346018    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731635    5.933102   14.218630    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017487    8.177076   14.191026    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299173    5.946784   14.202268    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583680    8.179138   14.191269    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586719    6.716301   16.288927    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291303    8.947476   16.294111    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017734    6.715578   16.283463    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280395    1.508408   14.221756    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580884    3.719710   14.190470    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144587    4.484525   16.265072    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586595    2.251335   16.282413    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162452    5.950655   14.189980    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445395    8.176657   14.185259    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727170    8.923670   16.271128    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439067    6.704503   16.281155    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160514    8.935135   16.275465    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298811    1.232909   20.077533    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185878    2.107416   19.057266    ( 0.0000,  0.0000,  0.0000)
  50 H      5.876808    2.073605   20.852992    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034399    4.103971   19.606065    ( 0.0000,  0.0000,  0.0000)
  52 H      4.054558    3.315464   17.536833    ( 0.0000,  0.0000,  0.0000)
  53 H      0.789047    3.551081   20.061297    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999041    4.723039   19.049316    ( 0.0000,  0.0000,  0.0000)
  55 H      4.530982    1.249974   20.755537    ( 0.0000,  0.0000,  0.0000)
  56 H      4.342191    3.265694   19.997150    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432363    5.801015   20.831854    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685650    6.493009   20.950784    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813249    8.663484   20.062642    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997936    8.745886   19.024448    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602034    7.822516   20.437079    ( 0.0000,  0.0000,  0.0000)
  62 H      0.965975    8.453473   18.997204    ( 0.0000,  0.0000,  0.0000)
  63 H      4.659817    5.509212   20.260546    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529434    7.076551   20.537935    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510199    2.122762   19.992558    ( 0.0000,  0.0000,  0.0000)
  66 O      4.011047    4.028293   19.379969    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090317    8.652790   19.958648    ( 0.0000,  0.0000,  0.0000)
  68 O      4.898638    2.137316   21.036867    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023292    6.659254   21.057162    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828530    8.676369   19.996621    ( 0.0000,  0.0000,  0.0000)
  71 O      1.291026    4.426660   19.947285    ( 0.0000,  0.0000,  0.0000)
  72 O      5.018236    6.256408   20.824168    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:26:02  -5.35   +inf  -266.167009    3             
iter:   2  11:27:07  -6.43  -3.97  -266.166774    3             
iter:   3  11:28:11  -6.82  -4.17  -266.166734    2             
iter:   4  11:29:15  -6.93  -4.19  -266.166666    2             
iter:   5  11:30:20  -6.71  -4.37  -266.166651    2             
iter:   6  11:31:24  -7.41  -4.67  -266.166651    2             

Converged after 6 iterations.

Dipole moment: (35.743303, 24.817513, -0.950476) |e|*Ang

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

Kinetic:       -612.971852
Potential:     +459.683918
External:        +0.000000
XC:            -123.518257
Entropy (-ST):   -0.545619
Local:          +10.912350
--------------------------
Free energy:   -266.439461
Extrapolated:  -266.166651

Fermi level: -3.10144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37890    0.23532
  0   295     -3.27835    0.21359
  0   296     -3.23572    0.19824
  0   297     -3.12665    0.14067

  1   294     -3.49278    0.24510
  1   295     -3.37497    0.23477
  1   296     -3.33254    0.22745
  1   297     -3.21797    0.19057



Forces in eV/Ang:
  0 Cu   -0.00318    0.00631    0.04806
  1 Cu    0.00577   -0.00496    0.04946
  2 Cu   -0.00177   -0.00472    0.04280
  3 Cu    0.00035   -0.00459    0.05389
  4 Cu   -0.00344    0.00434   -0.00509
  5 Cu   -0.00051    0.02512   -0.03636
  6 Cu    0.00091   -0.00797   -0.02311
  7 Cu    0.01042    0.02409   -0.01584
  8 Cu    0.00614    0.00335    0.00182
  9 Cu   -0.00023    0.00070   -0.00146
 10 Cu   -0.00045   -0.00119   -0.00747
 11 Cu    0.00168    0.00319   -0.00881
 12 Cu    0.01292    0.00717   -0.00895
 13 Cu    0.00685   -0.00687   -0.00683
 14 Cu   -0.00370    0.02965   -0.00571
 15 Cu    0.01547    0.00856    0.02107
 16 Cu   -0.00099    0.00439    0.04954
 17 Cu    0.00499    0.00551    0.04441
 18 Cu   -0.00104    0.00516    0.04913
 19 Cu    0.00721   -0.00295    0.04217
 20 Cu   -0.00422   -0.00061   -0.01334
 21 Cu   -0.01139    0.03248   -0.02060
 22 Cu   -0.01166    0.02316   -0.00774
 23 Cu    0.00092    0.00009    0.00225
 24 Cu    0.00091    0.00262   -0.00433
 25 Cu   -0.00004    0.00173   -0.00224
 26 Cu    0.00166    0.00048   -0.00389
 27 Cu    0.00045    0.00593   -0.00190
 28 Cu    0.00035    0.00348   -0.00076
 29 Cu    0.00285    0.00839    0.00048
 30 Cu    0.00642    0.00181    0.04564
 31 Cu   -0.00460   -0.00572    0.03308
 32 Cu   -0.01661    0.03871    0.06970
 33 Cu   -0.00563    0.01745   -0.02834
 34 Cu   -0.00128    0.00246    0.00063
 35 Cu   -0.00006    0.00006   -0.00459
 36 Cu   -0.00234    0.00361   -0.00591
 37 Cu    0.00974    0.00110   -0.00172
 38 Cu    0.00407    0.01088    0.04171
 39 Cu   -0.01043   -0.00034    0.04263
 40 Cu   -0.00701    0.01264   -0.03285
 41 Cu    0.00363   -0.02574    0.01139
 42 Cu    0.01829    0.02166   -0.02675
 43 Cu   -0.00004    0.00072   -0.00341
 44 Cu   -0.00019    0.00140   -0.00472
 45 Cu    0.00203   -0.00314    0.00153
 46 Cu    0.00076    0.00423   -0.00286
 47 Cu    0.00546    0.00560    0.00071
 48 H     0.00938   -0.01080   -0.00239
 49 H    -0.00526   -0.00868    0.03259
 50 H    -0.00003   -0.02070    0.02022
 51 H     0.02485    0.03446    0.05895
 52 H     0.00648   -0.28096   -0.36979
 53 H    -0.00195   -0.00013    0.00629
 54 H    -0.00240   -0.00073    0.00094
 55 H     0.01195   -0.01909    0.00566
 56 H     0.01001    0.06061    0.02847
 57 H    -0.00030    0.00183   -0.00003
 58 H     0.00034   -0.00527   -0.00039
 59 H     0.00578   -0.00616    0.00215
 60 H    -0.01247   -0.00580    0.05306
 61 H    -0.00722   -0.02098    0.00795
 62 H    -0.00439   -0.01849    0.00479
 63 H     0.00815   -0.01124    0.04085
 64 H    -0.01098    0.00336   -0.00378
 65 O    -0.00220   -0.00029   -0.02803
 66 O     0.03552    0.07348    0.05631
 67 O    -0.00701   -0.01742    0.00483
 68 O     0.04073   -0.00992    0.01810
 69 O     0.00681   -0.01133   -0.00824
 70 O     0.00792   -0.00037   -0.06594
 71 O    -0.01626    0.00784    0.01469
 72 O     0.02512   -0.09015   -0.01963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173862    1.506882   14.205514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448149    3.721755   14.196548    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733501    1.502615   14.205003    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017906    3.721136   14.197627    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314550    4.485287   16.292954    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988667    2.290020   16.410188    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730974    4.474928   16.351314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452237    2.263633   16.345640    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731593    5.933077   14.218559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017444    8.177012   14.190935    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299136    5.946719   14.202225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583653    8.179056   14.191164    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586663    6.716143   16.288834    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291234    8.947380   16.294067    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017636    6.715576   16.283441    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280403    1.508346   14.221630    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580823    3.719699   14.190406    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144623    4.484385   16.264952    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586664    2.251229   16.282381    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162419    5.950597   14.189896    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445356    8.176580   14.185174    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727148    8.923596   16.271251    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439079    6.704341   16.281094    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160466    8.935004   16.275450    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299007    1.232216   20.077574    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186330    2.106874   19.057638    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877432    2.072664   20.853200    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036287    4.103341   19.605664    ( 0.0000,  0.0000,  0.0000)
  52 H      4.057690    3.315904   17.536413    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790428    3.550203   20.060733    ( 0.0000,  0.0000,  0.0000)
  54 H      1.000589    4.722069   19.048562    ( 0.0000,  0.0000,  0.0000)
  55 H      4.531558    1.249413   20.755307    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344178    3.264880   19.997011    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432758    5.798728   20.831233    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686011    6.490539   20.950775    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813837    8.662684   20.062826    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997720    8.745176   19.025296    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602126    7.821043   20.437272    ( 0.0000,  0.0000,  0.0000)
  62 H      0.965873    8.452175   18.997523    ( 0.0000,  0.0000,  0.0000)
  63 H      4.660566    5.507979   20.260291    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529668    7.075109   20.537929    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510642    2.122273   19.992178    ( 0.0000,  0.0000,  0.0000)
  66 O      4.013734    4.027999   19.379957    ( 0.0000,  0.0000,  0.0000)
  67 O      1.090212    8.651610   19.958906    ( 0.0000,  0.0000,  0.0000)
  68 O      4.899880    2.136839   21.036772    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022811    6.656534   21.056977    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828642    8.676098   19.995456    ( 0.0000,  0.0000,  0.0000)
  71 O      1.292182    4.425780   19.946902    ( 0.0000,  0.0000,  0.0000)
  72 O      5.018405    6.253499   20.824044    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:37:26  -5.19   +inf  -266.167329    3             
iter:   2  11:38:30  -6.54  -4.06  -266.167233    2             
iter:   3  11:39:34  -6.98  -4.16  -266.167193    2             
iter:   4  11:40:38  -6.00  -4.16  -266.167039    3             
iter:   5  11:41:43  -6.90  -4.28  -266.167015    2             
iter:   6  11:42:47  -6.88  -4.47  -266.167026    2             
iter:   7  11:43:51  -7.43  -4.70  -266.167033    2             

Converged after 7 iterations.

Dipole moment: (35.716148, 24.802969, -0.950136) |e|*Ang

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

Kinetic:       -613.202707
Potential:     +459.908067
External:        +0.000000
XC:            -123.519373
Entropy (-ST):   -0.545573
Local:          +10.919767
--------------------------
Free energy:   -266.439820
Extrapolated:  -266.167033

Fermi level: -3.10107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37853    0.23532
  0   295     -3.27802    0.21360
  0   296     -3.23539    0.19826
  0   297     -3.12623    0.14065

  1   294     -3.49246    0.24511
  1   295     -3.37465    0.23478
  1   296     -3.33220    0.22745
  1   297     -3.21762    0.19058



Forces in eV/Ang:
  0 Cu   -0.00354    0.00600    0.04792
  1 Cu    0.00571   -0.00486    0.04929
  2 Cu   -0.00164   -0.00498    0.04251
  3 Cu    0.00009   -0.00451    0.05371
  4 Cu   -0.00390    0.00437   -0.00439
  5 Cu   -0.00064    0.02484   -0.03546
  6 Cu    0.00110   -0.00792   -0.02245
  7 Cu    0.01018    0.02385   -0.01482
  8 Cu    0.00646    0.00245    0.00389
  9 Cu    0.00051    0.00012   -0.00016
 10 Cu   -0.00036   -0.00119   -0.00492
 11 Cu    0.00148    0.00256   -0.00546
 12 Cu    0.01158    0.00716   -0.01025
 13 Cu    0.00958   -0.00603   -0.01320
 14 Cu   -0.00224    0.03153   -0.00614
 15 Cu    0.01429    0.00766    0.01748
 16 Cu   -0.00070    0.00471    0.04924
 17 Cu    0.00529    0.00539    0.04400
 18 Cu   -0.00137    0.00549    0.04881
 19 Cu    0.00711   -0.00306    0.04186
 20 Cu   -0.00392   -0.00080   -0.01278
 21 Cu   -0.01150    0.03262   -0.02010
 22 Cu   -0.01140    0.02334   -0.00742
 23 Cu    0.00104    0.00013    0.00420
 24 Cu    0.00089    0.00302   -0.00147
 25 Cu    0.00007    0.00208    0.00014
 26 Cu    0.00213    0.00040   -0.00109
 27 Cu    0.00107    0.00694   -0.00103
 28 Cu    0.00261    0.00258   -0.00591
 29 Cu    0.00444    0.00676   -0.00321
 30 Cu    0.00663    0.00158    0.04546
 31 Cu   -0.00427   -0.00552    0.03299
 32 Cu   -0.01631    0.03838    0.07007
 33 Cu   -0.00543    0.01761   -0.02775
 34 Cu   -0.00168    0.00239    0.00343
 35 Cu   -0.00053   -0.00023   -0.00256
 36 Cu   -0.00310    0.00515   -0.00428
 37 Cu    0.00840    0.00063   -0.00642
 38 Cu    0.00411    0.01115    0.04129
 39 Cu   -0.01062   -0.00046    0.04244
 40 Cu   -0.00696    0.01248   -0.03236
 41 Cu    0.00321   -0.02576    0.01211
 42 Cu    0.01804    0.02166   -0.02619
 43 Cu   -0.00022    0.00163   -0.00142
 44 Cu   -0.00059    0.00171   -0.00195
 45 Cu    0.00097   -0.00315   -0.01191
 46 Cu   -0.00130    0.00418   -0.00451
 47 Cu    0.00417    0.00369   -0.00208
 48 H     0.00819   -0.00798   -0.00336
 49 H    -0.01482   -0.00920    0.00249
 50 H     0.02434   -0.02183    0.01615
 51 H     0.04930    0.03266    0.05213
 52 H     0.00616   -0.27881   -0.36720
 53 H    -0.00391   -0.00311    0.00611
 54 H     0.00028   -0.00349    0.00827
 55 H     0.01690   -0.00614    0.01081
 56 H     0.00895    0.06271    0.02735
 57 H     0.00598   -0.00852   -0.00331
 58 H     0.00296   -0.00462   -0.00008
 59 H    -0.00713   -0.00615    0.00195
 60 H     0.00242    0.00037   -0.03744
 61 H    -0.00484   -0.01764    0.00585
 62 H    -0.00507   -0.01865    0.00220
 63 H    -0.01186   -0.05167    0.00964
 64 H     0.01269   -0.03547    0.01075
 65 O     0.01796   -0.00651    0.01013
 66 O    -0.00381    0.06559    0.05534
 67 O    -0.00882   -0.02115    0.01074
 68 O    -0.00137   -0.02926    0.02196
 69 O    -0.00598    0.00389   -0.00369
 70 O     0.00368   -0.01373    0.05409
 71 O    -0.01275    0.01204    0.00308
 72 O     0.01973    0.02208    0.00604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173764    1.506777   14.205316    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448135    3.721750   14.196472    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733499    1.502535   14.204904    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017892    3.721119   14.197445    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314552    4.485201   16.292964    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988638    2.289758   16.409948    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730817    4.474682   16.351255    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452055    2.263321   16.345214    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731546    5.933041   14.218512    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017386    8.176942   14.190891    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299092    5.946644   14.202209    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583630    8.178951   14.191095    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586596    6.715986   16.288793    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291147    8.947282   16.294012    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017534    6.715580   16.283403    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280390    1.508279   14.221553    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580735    3.719681   14.190351    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144652    4.484239   16.264899    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586691    2.251073   16.282338    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162378    5.950541   14.189819    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445306    8.176487   14.185127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727123    8.923522   16.271231    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439079    6.704154   16.281042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160396    8.934822   16.275456    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299248    1.231384   20.077585    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186811    2.106184   19.057732    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878602    2.071455   20.853385    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039176    4.102494   19.605102    ( 0.0000,  0.0000,  0.0000)
  52 H      4.061631    3.316314   17.535682    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792000    3.549016   20.060047    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002529    4.720810   19.047734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532379    1.248912   20.755110    ( 0.0000,  0.0000,  0.0000)
  56 H      4.346635    3.263822   19.997001    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433376    5.795772   20.830359    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686611    6.487552   20.950790    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814305    8.661722   20.063015    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997684    8.744392   19.024812    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602342    7.819361   20.437421    ( 0.0000,  0.0000,  0.0000)
  62 H      0.965710    8.450552   18.997805    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661185    5.505837   20.259533    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530231    7.072811   20.538091    ( 0.0000,  0.0000,  0.0000)
  65 O      7.511361    2.121641   19.992137    ( 0.0000,  0.0000,  0.0000)
  66 O      4.016067    4.027660   19.380000    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089891    8.649926   19.959491    ( 0.0000,  0.0000,  0.0000)
  68 O      4.900665    2.135928   21.036761    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022505    6.653427   21.056772    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829027    8.675575   19.996107    ( 0.0000,  0.0000,  0.0000)
  71 O      1.293700    4.424832   19.946122    ( 0.0000,  0.0000,  0.0000)
  72 O      5.018606    6.251386   20.824275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:48:50  -5.06   +inf  -266.168534    2             
iter:   2  11:49:55  -5.43  -3.63  -266.168332    2             
iter:   3  11:50:59  -6.28  -3.73  -266.167554    2             
iter:   4  11:52:03  -5.87  -4.18  -266.167727    2             
iter:   5  11:53:07  -7.10  -4.38  -266.167655    2             
iter:   6  11:54:12  -6.80  -4.36  -266.167565    2             
iter:   7  11:55:16  -6.88  -4.61  -266.167529    2             
iter:   8  11:56:20  -8.19  -4.86  -266.167523    2             

Converged after 8 iterations.

Dipole moment: (35.701891, 24.784180, -0.950937) |e|*Ang

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

Kinetic:       -612.943132
Potential:     +459.676178
External:        +0.000000
XC:            -123.540220
Entropy (-ST):   -0.545621
Local:          +10.912461
--------------------------
Free energy:   -266.440334
Extrapolated:  -266.167523

Fermi level: -3.10196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.37952    0.23534
  0   295     -3.27889    0.21360
  0   296     -3.23623    0.19824
  0   297     -3.12715    0.14066

  1   294     -3.49355    0.24512
  1   295     -3.37559    0.23478
  1   296     -3.33310    0.22745
  1   297     -3.21847    0.19057



Forces in eV/Ang:
  0 Cu   -0.00310    0.00625    0.04762
  1 Cu    0.00595   -0.00499    0.04903
  2 Cu   -0.00196   -0.00482    0.04231
  3 Cu    0.00040   -0.00467    0.05346
  4 Cu   -0.00351    0.00412   -0.00644
  5 Cu   -0.00020    0.02475   -0.03746
  6 Cu    0.00092   -0.00851   -0.02458
  7 Cu    0.01054    0.02386   -0.01689
  8 Cu    0.00627    0.00317    0.00397
  9 Cu    0.00014   -0.00072   -0.00021
 10 Cu   -0.00080   -0.00122   -0.00633
 11 Cu    0.00168    0.00266   -0.00661
 12 Cu    0.01145    0.00664   -0.01234
 13 Cu    0.00994   -0.00501   -0.01514
 14 Cu   -0.00173    0.03070   -0.01015
 15 Cu    0.01294    0.00812    0.01591
 16 Cu   -0.00097    0.00436    0.04907
 17 Cu    0.00498    0.00562    0.04391
 18 Cu   -0.00091    0.00519    0.04876
 19 Cu    0.00725   -0.00290    0.04181
 20 Cu   -0.00451   -0.00051   -0.01436
 21 Cu   -0.01152    0.03281   -0.02203
 22 Cu   -0.01192    0.02319   -0.00921
 23 Cu    0.00165   -0.00003    0.00346
 24 Cu    0.00118    0.00298   -0.00311
 25 Cu   -0.00047    0.00216   -0.00034
 26 Cu    0.00149    0.00111   -0.00180
 27 Cu    0.00085    0.00646   -0.00404
 28 Cu    0.00319    0.00212   -0.00710
 29 Cu    0.00445    0.00599   -0.00380
 30 Cu    0.00653    0.00188    0.04523
 31 Cu   -0.00483   -0.00588    0.03266
 32 Cu   -0.01719    0.03843    0.06826
 33 Cu   -0.00575    0.01749   -0.02933
 34 Cu   -0.00107    0.00237    0.00223
 35 Cu   -0.00028   -0.00101   -0.00254
 36 Cu   -0.00346    0.00384   -0.00856
 37 Cu    0.01050    0.00152   -0.00911
 38 Cu    0.00393    0.01100    0.04106
 39 Cu   -0.01045   -0.00026    0.04223
 40 Cu   -0.00701    0.01270   -0.03435
 41 Cu    0.00373   -0.02562    0.01046
 42 Cu    0.01851    0.02164   -0.02808
 43 Cu   -0.00022    0.00116   -0.00194
 44 Cu   -0.00011    0.00228   -0.00298
 45 Cu    0.00021   -0.00390   -0.00684
 46 Cu   -0.00100    0.00418   -0.00563
 47 Cu    0.00444    0.00459   -0.00331
 48 H     0.00863   -0.00959   -0.00237
 49 H    -0.01582   -0.00937    0.00076
 50 H     0.01051   -0.02038    0.01868
 51 H     0.02472    0.03465    0.05916
 52 H     0.00604   -0.27694   -0.36445
 53 H    -0.00098    0.00405    0.00547
 54 H    -0.00254   -0.00161    0.00203
 55 H     0.01159   -0.01838    0.00710
 56 H     0.00504    0.07232    0.02171
 57 H     0.00301   -0.00406   -0.00218
 58 H    -0.00585   -0.00727   -0.00074
 59 H    -0.00832   -0.00622    0.00348
 60 H    -0.00471   -0.00307    0.00808
 61 H    -0.00699   -0.02278    0.00911
 62 H    -0.00303   -0.01678    0.01366
 63 H    -0.00652   -0.04188    0.01843
 64 H     0.00805   -0.02762    0.00818
 65 O     0.01554   -0.00550    0.01007
 66 O     0.03048    0.05262    0.06118
 67 O    -0.00387   -0.01592   -0.00716
 68 O     0.02380   -0.01195    0.02011
 69 O     0.00820   -0.00490   -0.00223
 70 O     0.00915   -0.00938   -0.01237
 71 O    -0.01838    0.00067    0.01500
 72 O     0.01943   -0.00800   -0.00326

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173650    1.506665   14.205120    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448115    3.721702   14.196390    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733485    1.502442   14.204796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017884    3.721088   14.197222    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314551    4.485096   16.292901    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988669    2.289434   16.409599    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730621    4.474485   16.351055    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451739    2.262920   16.344675    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731517    5.932988   14.218466    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017320    8.176867   14.190837    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299017    5.946559   14.202206    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583586    8.178850   14.191038    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586505    6.715816   16.288694    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291059    8.947170   16.293897    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017431    6.715563   16.283322    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280371    1.508211   14.221492    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580622    3.719628   14.190307    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144648    4.484041   16.264755    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586746    2.250894   16.282173    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162327    5.950471   14.189728    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445261    8.176397   14.185081    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727064    8.923423   16.271232    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439073    6.703944   16.280954    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160310    8.934616   16.275437    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299559    1.230331   20.077602    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187290    2.105317   19.057438    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879862    2.069982   20.853644    ( 0.0000,  0.0000,  0.0000)
  51 H      3.042333    4.101483   19.604631    ( 0.0000,  0.0000,  0.0000)
  52 H      4.066533    3.316657   17.534582    ( 0.0000,  0.0000,  0.0000)
  53 H      0.793900    3.547734   20.059195    ( 0.0000,  0.0000,  0.0000)
  54 H      1.004816    4.719286   19.046576    ( 0.0000,  0.0000,  0.0000)
  55 H      4.533286    1.248002   20.754810    ( 0.0000,  0.0000,  0.0000)
  56 H      4.349504    3.262856   19.996954    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434143    5.792208   20.829234    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687155    6.483862   20.950809    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814603    8.660568   20.063273    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997591    8.743388   19.024525    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602617    7.817240   20.437649    ( 0.0000,  0.0000,  0.0000)
  62 H      0.965554    8.448628   18.998482    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661851    5.502990   20.258525    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531004    7.069801   20.538352    ( 0.0000,  0.0000,  0.0000)
  65 O      7.512308    2.120873   19.992483    ( 0.0000,  0.0000,  0.0000)
  66 O      4.019302    4.026783   19.380354    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089518    8.647866   19.959774    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901913    2.135156   21.036779    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021878    6.649541   21.056599    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829908    8.674916   19.996322    ( 0.0000,  0.0000,  0.0000)
  71 O      1.295440    4.423384   19.945334    ( 0.0000,  0.0000,  0.0000)
  72 O      5.018835    6.249048   20.824569    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:01:20  -4.93   +inf  -266.168809    2             
iter:   2  12:02:24  -6.00  -3.84  -266.168520    2             
iter:   3  12:03:29  -6.72  -3.94  -266.168367    2             
iter:   4  12:04:33  -5.73  -4.13  -266.168302    2             
iter:   5  12:05:37  -6.89  -4.26  -266.168255    2             
iter:   6  12:06:42  -6.56  -4.44  -266.168229    2             
iter:   7  12:07:46  -6.70  -4.64  -266.168251    2             
iter:   8  12:08:51  -7.99  -4.73  -266.168247    2             

Converged after 8 iterations.

Dipole moment: (35.666534, 24.759225, -0.954032) |e|*Ang

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

Kinetic:       -613.104399
Potential:     +459.818919
External:        +0.000000
XC:            -123.520079
Entropy (-ST):   -0.545560
Local:          +10.910093
--------------------------
Free energy:   -266.441027
Extrapolated:  -266.168247

Fermi level: -3.10456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38237    0.23537
  0   295     -3.28148    0.21359
  0   296     -3.23870    0.19818
  0   297     -3.12969    0.14063

  1   294     -3.49630    0.24512
  1   295     -3.37834    0.23481
  1   296     -3.33574    0.22746
  1   297     -3.22119    0.19062



Forces in eV/Ang:
  0 Cu   -0.00376    0.00603    0.04576
  1 Cu    0.00563   -0.00493    0.04706
  2 Cu   -0.00153   -0.00497    0.04038
  3 Cu    0.00009   -0.00462    0.05152
  4 Cu   -0.00440    0.00383   -0.00510
  5 Cu   -0.00059    0.02472   -0.03604
  6 Cu    0.00135   -0.00855   -0.02334
  7 Cu    0.01013    0.02380   -0.01541
  8 Cu    0.00658    0.00202    0.00483
  9 Cu    0.00106   -0.00077    0.00162
 10 Cu   -0.00059   -0.00051   -0.00355
 11 Cu    0.00093    0.00172   -0.00249
 12 Cu    0.00861    0.00599   -0.00975
 13 Cu    0.01252   -0.00578   -0.01507
 14 Cu    0.00071    0.03081   -0.00796
 15 Cu    0.01452    0.00708    0.01545
 16 Cu   -0.00060    0.00469    0.04695
 17 Cu    0.00541    0.00545    0.04165
 18 Cu   -0.00148    0.00545    0.04645
 19 Cu    0.00702   -0.00304    0.03936
 20 Cu   -0.00387   -0.00059   -0.01315
 21 Cu   -0.01154    0.03288   -0.02105
 22 Cu   -0.01146    0.02317   -0.00797
 23 Cu    0.00102   -0.00040    0.00524
 24 Cu    0.00124    0.00353   -0.00071
 25 Cu    0.00054    0.00219    0.00177
 26 Cu    0.00264    0.00076    0.00066
 27 Cu    0.00157    0.00667   -0.00273
 28 Cu    0.00329    0.00226   -0.00506
 29 Cu    0.00466    0.00508   -0.00122
 30 Cu    0.00676    0.00166    0.04329
 31 Cu   -0.00420   -0.00563    0.03090
 32 Cu   -0.01649    0.03808    0.06920
 33 Cu   -0.00541    0.01755   -0.02813
 34 Cu   -0.00149    0.00231    0.00395
 35 Cu   -0.00034   -0.00057   -0.00118
 36 Cu   -0.00357    0.00559   -0.00668
 37 Cu    0.00708    0.00133   -0.00526
 38 Cu    0.00415    0.01116    0.03878
 39 Cu   -0.01067   -0.00033    0.04007
 40 Cu   -0.00702    0.01283   -0.03282
 41 Cu    0.00299   -0.02545    0.01139
 42 Cu    0.01792    0.02145   -0.02662
 43 Cu   -0.00044    0.00188    0.00056
 44 Cu   -0.00121    0.00223   -0.00071
 45 Cu    0.00010   -0.00352   -0.00573
 46 Cu   -0.00185    0.00457   -0.00397
 47 Cu    0.00447    0.00275   -0.00309
 48 H     0.00928   -0.01101   -0.00054
 49 H    -0.00537   -0.00859    0.03204
 50 H     0.01006   -0.01948    0.01949
 51 H     0.02295    0.03375    0.06089
 52 H     0.00650   -0.27413   -0.36127
 53 H    -0.00455   -0.00241    0.00607
 54 H    -0.00036   -0.00459    0.00808
 55 H     0.01498   -0.00785    0.01096
 56 H     0.00750    0.06413    0.02986
 57 H     0.00298   -0.00483   -0.00230
 58 H    -0.00399   -0.00759   -0.00007
 59 H     0.01358   -0.00593    0.00571
 60 H    -0.00411   -0.00378    0.02093
 61 H    -0.00805   -0.02615    0.01039
 62 H    -0.00581   -0.02167   -0.00378
 63 H     0.00544   -0.01896    0.03796
 64 H    -0.00553   -0.00302    0.00075
 65 O     0.00299   -0.00643   -0.02773
 66 O     0.02079    0.06511    0.04328
 67 O     0.00458   -0.01006    0.01227
 68 O     0.01731   -0.02731    0.01632
 69 O     0.00365   -0.00582   -0.00215
 70 O    -0.02030   -0.00807   -0.02270
 71 O    -0.01412    0.00992    0.00456
 72 O     0.02269   -0.06013   -0.01523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173531    1.506500   14.204965    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448128    3.721604   14.196379    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733467    1.502367   14.204797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017850    3.721002   14.197137    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314425    4.484948   16.292871    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988881    2.289021   16.409150    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730493    4.474379   16.350791    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451343    2.262381   16.344001    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731480    5.932899   14.218500    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017248    8.176810   14.190875    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298950    5.946466   14.202311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583566    8.178739   14.191104    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586415    6.715647   16.288587    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290969    8.947052   16.293802    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017341    6.715492   16.283309    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280320    1.508142   14.221530    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580475    3.719553   14.190335    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144589    4.483867   16.264582    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586680    2.250690   16.282034    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162252    5.950418   14.189732    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445170    8.176313   14.185135    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726959    8.923309   16.271305    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439014    6.703730   16.280898    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160202    8.934308   16.275398    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299992    1.228943   20.077706    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188233    2.104276   19.058089    ( 0.0000,  0.0000,  0.0000)
  50 H      5.881233    2.068217   20.854028    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045805    4.100263   19.604371    ( 0.0000,  0.0000,  0.0000)
  52 H      4.072607    3.316811   17.532915    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796032    3.546060   20.058177    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007602    4.717323   19.045287    ( 0.0000,  0.0000,  0.0000)
  55 H      4.534448    1.247054   20.754566    ( 0.0000,  0.0000,  0.0000)
  56 H      4.352985    3.261666   19.997262    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435074    5.787920   20.827811    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687698    6.479330   20.950860    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815653    8.659198   20.063717    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997454    8.742087   19.025094    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602915    7.814452   20.438030    ( 0.0000,  0.0000,  0.0000)
  62 H      0.965285    8.446132   18.998856    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663115    5.500349   20.258140    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531396    7.067069   20.538391    ( 0.0000,  0.0000,  0.0000)
  65 O      7.512967    2.119917   19.991601    ( 0.0000,  0.0000,  0.0000)
  66 O      4.023171    4.025870   19.380318    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089451    8.645621   19.960564    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903416    2.133857   21.036687    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021047    6.644692   21.056455    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830070    8.674154   19.995514    ( 0.0000,  0.0000,  0.0000)
  71 O      1.297612    4.421758   19.944080    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019247    6.244011   20.824372    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:52  -4.74   +inf  -266.169695    3             
iter:   2  12:14:56  -6.25  -3.94  -266.169484    2             
iter:   3  12:16:01  -6.01  -3.96  -266.169372    2             
iter:   4  12:17:05  -5.56  -3.94  -266.169553    3             
iter:   5  12:18:09  -6.00  -4.07  -266.169201    2             
iter:   6  12:19:14  -6.23  -4.30  -266.169186    2             
iter:   7  12:20:18  -7.03  -4.50  -266.169174    2             
iter:   8  12:21:23  -7.65  -4.69  -266.169178    2             

Converged after 8 iterations.

Dipole moment: (35.624637, 24.729849, -0.954176) |e|*Ang

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

Kinetic:       -612.999461
Potential:     +459.744842
External:        +0.000000
XC:            -123.556258
Entropy (-ST):   -0.545555
Local:          +10.914475
--------------------------
Free energy:   -266.441956
Extrapolated:  -266.169178

Fermi level: -3.10466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38255    0.23538
  0   295     -3.28148    0.21356
  0   296     -3.23865    0.19812
  0   297     -3.12964    0.14053

  1   294     -3.49659    0.24513
  1   295     -3.37849    0.23481
  1   296     -3.33582    0.22746
  1   297     -3.22129    0.19062



Forces in eV/Ang:
  0 Cu   -0.00429    0.00556    0.04627
  1 Cu    0.00542   -0.00463    0.04755
  2 Cu   -0.00152   -0.00565    0.04108
  3 Cu   -0.00005   -0.00444    0.05228
  4 Cu   -0.00478    0.00464   -0.00617
  5 Cu   -0.00060    0.02376   -0.03695
  6 Cu    0.00142   -0.00818   -0.02428
  7 Cu    0.00995    0.02329   -0.01605
  8 Cu    0.00658    0.00240    0.00384
  9 Cu    0.00026    0.00011   -0.00022
 10 Cu   -0.00140   -0.00161   -0.00584
 11 Cu    0.00100    0.00350   -0.00536
 12 Cu    0.00946    0.00591   -0.00685
 13 Cu    0.01382   -0.00589   -0.01670
 14 Cu    0.00083    0.03049   -0.00624
 15 Cu    0.01278    0.00740    0.01718
 16 Cu   -0.00035    0.00506    0.04773
 17 Cu    0.00612    0.00533    0.04258
 18 Cu   -0.00193    0.00590    0.04756
 19 Cu    0.00674   -0.00324    0.04042
 20 Cu   -0.00371   -0.00137   -0.01334
 21 Cu   -0.01206    0.03342   -0.02138
 22 Cu   -0.01105    0.02379   -0.00869
 23 Cu    0.00089    0.00063    0.00318
 24 Cu    0.00062    0.00212   -0.00177
 25 Cu   -0.00007    0.00242   -0.00003
 26 Cu    0.00224    0.00031   -0.00176
 27 Cu    0.00071    0.00624    0.00162
 28 Cu    0.00345    0.00074   -0.00309
 29 Cu    0.00465    0.00550    0.00007
 30 Cu    0.00728    0.00121    0.04372
 31 Cu   -0.00391   -0.00565    0.03134
 32 Cu   -0.01644    0.03734    0.06827
 33 Cu   -0.00522    0.01845   -0.02891
 34 Cu   -0.00082    0.00169    0.00224
 35 Cu    0.00033    0.00001   -0.00234
 36 Cu   -0.00427    0.00478   -0.00418
 37 Cu    0.00964    0.00194   -0.00507
 38 Cu    0.00436    0.01183    0.03952
 39 Cu   -0.01107   -0.00048    0.04110
 40 Cu   -0.00657    0.01202   -0.03380
 41 Cu    0.00225   -0.02628    0.01143
 42 Cu    0.01791    0.02210   -0.02727
 43 Cu    0.00036    0.00150   -0.00192
 44 Cu   -0.00010    0.00117   -0.00239
 45 Cu    0.00041   -0.00540   -0.00817
 46 Cu   -0.00095    0.00456   -0.00195
 47 Cu    0.00411    0.00311    0.00077
 48 H     0.00267   -0.00080   -0.00319
 49 H    -0.02669   -0.01044   -0.03054
 50 H     0.01722   -0.01853    0.01814
 51 H     0.03523    0.03231    0.05664
 52 H     0.00447   -0.26947   -0.35548
 53 H    -0.00306    0.00153    0.00437
 54 H    -0.00368   -0.00182   -0.00210
 55 H     0.01250   -0.01180    0.01015
 56 H     0.00399    0.06855    0.02522
 57 H     0.00556   -0.01008   -0.00434
 58 H     0.00466   -0.00808    0.00015
 59 H    -0.01017   -0.00677    0.00553
 60 H     0.00584   -0.00012   -0.04092
 61 H    -0.00570   -0.02292    0.00885
 62 H    -0.00354   -0.01749    0.01573
 63 H    -0.02285   -0.07784   -0.00803
 64 H     0.03186   -0.06582    0.02229
 65 O     0.03635   -0.01612    0.04922
 66 O    -0.00366    0.05392    0.04950
 67 O    -0.00684   -0.02079   -0.00859
 68 O     0.00985   -0.02170    0.02178
 69 O    -0.01109    0.00178   -0.00153
 70 O     0.00370   -0.01967    0.05325
 71 O    -0.01403    0.00042    0.01772
 72 O     0.01381    0.08654    0.01614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173409    1.506298   14.204807    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448137    3.721496   14.196353    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733403    1.502258   14.204798    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017791    3.720946   14.197056    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314205    4.484758   16.293018    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989345    2.288530   16.408539    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730447    4.474392   16.350539    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450785    2.261723   16.343279    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731427    5.932823   14.218519    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017138    8.176709   14.190954    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298861    5.946378   14.202441    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583552    8.178598   14.191177    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586281    6.715466   16.288684    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290885    8.946862   16.293821    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017268    6.715389   16.283427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280261    1.508046   14.221593    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580322    3.719485   14.190374    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144426    4.483687   16.264494    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586606    2.250489   16.281930    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162189    5.950369   14.189709    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445084    8.176186   14.185205    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726817    8.923090   16.271317    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438934    6.703518   16.280970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160049    8.933912   16.275521    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300237    1.227684   20.077778    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188634    2.102943   19.056686    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883113    2.066142   20.854496    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050251    4.098763   19.604185    ( 0.0000,  0.0000,  0.0000)
  52 H      4.079939    3.316681   17.530544    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798518    3.544149   20.056886    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010797    4.714989   19.043350    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535794    1.245858   20.754356    ( 0.0000,  0.0000,  0.0000)
  56 H      4.356996    3.260495   19.997764    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436335    5.782520   20.825939    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688687    6.473813   20.950960    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816361    8.657535   20.064367    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997780    8.740633   19.023470    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603352    7.811062   20.438517    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964999    8.443193   18.999857    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663602    5.494871   20.256106    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533269    7.061410   20.539288    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514981    2.118250   19.993180    ( 0.0000,  0.0000,  0.0000)
  66 O      4.026656    4.024379   19.380192    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089156    8.642634   19.960906    ( 0.0000,  0.0000,  0.0000)
  68 O      4.904846    2.132198   21.036756    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020765    6.639180   21.056375    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830594    8.672669   19.997447    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300244    4.419456   19.942932    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019424    6.243389   20.825229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:22  -4.46   +inf  -266.171460    3             
iter:   2  12:27:26  -5.57  -3.57  -266.170880    3             
iter:   3  12:28:30  -6.04  -3.68  -266.170466    2             
iter:   4  12:29:35  -5.39  -3.76  -266.170246    3             
iter:   5  12:30:39  -5.96  -3.87  -266.170064    3             
iter:   6  12:31:43  -6.26  -4.06  -266.169990    2             
iter:   7  12:32:48  -6.19  -4.28  -266.169919    2             
iter:   8  12:33:52  -6.95  -4.37  -266.169887    2             
iter:   9  12:34:56  -6.82  -4.48  -266.169906    2             
iter:  10  12:36:01  -7.79  -4.73  -266.169894    2             

Converged after 10 iterations.

Dipole moment: (35.614026, 24.695038, -0.958669) |e|*Ang

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

Kinetic:       -613.076944
Potential:     +459.788503
External:        +0.000000
XC:            -123.513980
Entropy (-ST):   -0.545540
Local:          +10.905297
--------------------------
Free energy:   -266.442664
Extrapolated:  -266.169894

Fermi level: -3.10850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38651    0.23540
  0   295     -3.28528    0.21355
  0   296     -3.24243    0.19809
  0   297     -3.13346    0.14052

  1   294     -3.50075    0.24515
  1   295     -3.38237    0.23482
  1   296     -3.33966    0.22746
  1   297     -3.22519    0.19065



Forces in eV/Ang:
  0 Cu   -0.00395    0.00584    0.04573
  1 Cu    0.00564   -0.00484    0.04703
  2 Cu   -0.00167   -0.00533    0.04052
  3 Cu    0.00017   -0.00463    0.05170
  4 Cu   -0.00467    0.00408   -0.00712
  5 Cu   -0.00025    0.02385   -0.03747
  6 Cu    0.00143   -0.00884   -0.02534
  7 Cu    0.01012    0.02331   -0.01685
  8 Cu    0.00634    0.00253    0.00379
  9 Cu   -0.00012   -0.00040    0.00058
 10 Cu   -0.00171   -0.00164   -0.00627
 11 Cu    0.00066    0.00304   -0.00601
 12 Cu    0.00776    0.00548   -0.00872
 13 Cu    0.01273   -0.00398   -0.02143
 14 Cu    0.00183    0.02662   -0.00858
 15 Cu    0.01413    0.00884    0.01168
 16 Cu   -0.00048    0.00477    0.04722
 17 Cu    0.00582    0.00548    0.04198
 18 Cu   -0.00156    0.00558    0.04695
 19 Cu    0.00688   -0.00311    0.03992
 20 Cu   -0.00406   -0.00105   -0.01373
 21 Cu   -0.01186    0.03343   -0.02226
 22 Cu   -0.01156    0.02345   -0.00926
 23 Cu    0.00073    0.00068    0.00303
 24 Cu    0.00093    0.00261   -0.00270
 25 Cu    0.00009    0.00247   -0.00036
 26 Cu    0.00202    0.00085   -0.00189
 27 Cu    0.00180    0.00575   -0.00273
 28 Cu    0.00484   -0.00057   -0.00725
 29 Cu    0.00435    0.00462   -0.00272
 30 Cu    0.00709    0.00157    0.04323
 31 Cu   -0.00431   -0.00582    0.03085
 32 Cu   -0.01712    0.03738    0.06747
 33 Cu   -0.00551    0.01822   -0.02916
 34 Cu   -0.00027    0.00109    0.00028
 35 Cu    0.00086   -0.00055   -0.00309
 36 Cu   -0.00272    0.00524   -0.00776
 37 Cu    0.01143    0.00175   -0.00615
 38 Cu    0.00416    0.01159    0.03879
 39 Cu   -0.01089   -0.00033    0.04044
 40 Cu   -0.00676    0.01242   -0.03446
 41 Cu    0.00261   -0.02588    0.01083
 42 Cu    0.01806    0.02172   -0.02777
 43 Cu    0.00040    0.00107   -0.00132
 44 Cu   -0.00017    0.00192   -0.00253
 45 Cu   -0.00048   -0.00579   -0.00861
 46 Cu   -0.00187    0.00342   -0.00488
 47 Cu    0.00387    0.00284   -0.00473
 48 H     0.02455   -0.03835    0.00394
 49 H     0.01967   -0.00803    0.10447
 50 H     0.00114   -0.01741    0.02170
 51 H     0.00121    0.03422    0.06461
 52 H     0.00264   -0.26488   -0.35138
 53 H    -0.00724   -0.00672    0.00717
 54 H     0.00240   -0.00874    0.01987
 55 H     0.00539   -0.02489    0.00634
 56 H    -0.00069    0.06943    0.02321
 57 H    -0.00841    0.01588    0.00354
 58 H    -0.01831   -0.00655   -0.00128
 59 H    -0.01798   -0.00648    0.00877
 60 H    -0.01880   -0.00962    0.10728
 61 H    -0.00301   -0.01646    0.00519
 62 H    -0.00593   -0.02300   -0.00856
 63 H     0.04145    0.06413    0.10053
 64 H    -0.06400    0.09664   -0.03303
 65 O    -0.04324    0.02338   -0.11059
 66 O     0.03569    0.06584    0.05142
 67 O    -0.00253   -0.02446    0.02302
 68 O     0.03401   -0.00466    0.02024
 69 O     0.03138   -0.02617   -0.00626
 70 O     0.02623    0.00188   -0.12413
 71 O    -0.02078    0.01768   -0.00789
 72 O     0.04398   -0.25497   -0.04630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173407    1.506294   14.204806    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448132    3.721490   14.196358    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733391    1.502252   14.204792    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017783    3.720948   14.197049    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314175    4.484748   16.293030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989379    2.288537   16.408466    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730472    4.474388   16.350517    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450771    2.261719   16.343222    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731422    5.932826   14.218516    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017134    8.176706   14.190951    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298858    5.946380   14.202442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583550    8.178598   14.191176    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586283    6.715462   16.288679    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290898    8.946838   16.293801    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017269    6.715379   16.283424    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280263    1.508036   14.221579    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580325    3.719481   14.190368    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144419    4.483692   16.264471    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586624    2.250489   16.281923    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162192    5.950366   14.189709    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445083    8.176186   14.185205    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726801    8.923066   16.271301    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438920    6.703509   16.280964    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160039    8.933895   16.275498    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300414    1.227345   20.077840    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188975    2.102907   19.057593    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883056    2.066086   20.854553    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050139    4.098734   19.604288    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080172    3.316573   17.530329    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798546    3.544017   20.056861    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010934    4.714852   19.043428    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535763    1.245676   20.754327    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357061    3.260518   19.997793    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436258    5.782566   20.825930    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688547    6.473632   20.950955    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816215    8.657478   20.064439    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997626    8.740508   19.024503    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603402    7.811001   20.438506    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964973    8.443051   18.999753    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664082    5.495704   20.256860    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532620    7.062423   20.538915    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514480    2.118490   19.992117    ( 0.0000,  0.0000,  0.0000)
  66 O      4.026962    4.024407   19.380217    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089152    8.642453   19.961119    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905081    2.132287   21.036779    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020448    6.638769   21.056337    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830885    8.672738   19.996238    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300274    4.419499   19.942712    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019673    6.240886   20.824812    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:41:08  -5.16   +inf  -266.172911    2             
iter:   2  12:42:12  -5.26  -3.56  -266.172174    2             
iter:   3  12:43:16  -6.11  -3.65  -266.171113    2             
iter:   4  12:44:21  -5.65  -4.16  -266.170948    3             
iter:   5  12:45:25  -6.54  -4.21  -266.170866    2             
iter:   6  12:46:30  -6.67  -4.31  -266.170861    2             
iter:   7  12:47:34  -7.15  -4.65  -266.170870    2             
iter:   8  12:48:38  -7.89  -4.85  -266.170876    2             

Converged after 8 iterations.

Dipole moment: (35.594418, 24.694365, -0.958569) |e|*Ang

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

Kinetic:       -613.099473
Potential:     +459.819024
External:        +0.000000
XC:            -123.537167
Entropy (-ST):   -0.545491
Local:          +10.919486
--------------------------
Free energy:   -266.443621
Extrapolated:  -266.170876

Fermi level: -3.10777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38577    0.23540
  0   295     -3.28452    0.21354
  0   296     -3.24164    0.19807
  0   297     -3.13272    0.14051

  1   294     -3.49993    0.24514
  1   295     -3.38170    0.23483
  1   296     -3.33893    0.22746
  1   297     -3.22455    0.19069



Forces in eV/Ang:
  0 Cu   -0.00351    0.00569    0.04755
  1 Cu    0.00579   -0.00481    0.04877
  2 Cu   -0.00167   -0.00534    0.04210
  3 Cu    0.00041   -0.00453    0.05326
  4 Cu   -0.00427    0.00411   -0.00572
  5 Cu   -0.00008    0.02386   -0.03604
  6 Cu    0.00119   -0.00867   -0.02374
  7 Cu    0.01028    0.02325   -0.01536
  8 Cu    0.00579    0.00226    0.00437
  9 Cu   -0.00009   -0.00034    0.00092
 10 Cu   -0.00085   -0.00151   -0.00523
 11 Cu    0.00104    0.00239   -0.00517
 12 Cu    0.00727    0.00420   -0.00492
 13 Cu    0.01468   -0.00538   -0.01808
 14 Cu    0.00369    0.02747   -0.00524
 15 Cu    0.01313    0.00613    0.01375
 16 Cu   -0.00079    0.00490    0.04897
 17 Cu    0.00527    0.00535    0.04348
 18 Cu   -0.00118    0.00580    0.04851
 19 Cu    0.00696   -0.00318    0.04148
 20 Cu   -0.00430   -0.00110   -0.01259
 21 Cu   -0.01159    0.03338   -0.02106
 22 Cu   -0.01208    0.02334   -0.00786
 23 Cu    0.00088    0.00063    0.00311
 24 Cu    0.00136    0.00294   -0.00183
 25 Cu    0.00043    0.00237   -0.00019
 26 Cu    0.00170    0.00088   -0.00132
 27 Cu    0.00145    0.00645    0.00231
 28 Cu    0.00414    0.00052   -0.00327
 29 Cu    0.00481    0.00585    0.00089
 30 Cu    0.00663    0.00152    0.04504
 31 Cu   -0.00469   -0.00562    0.03271
 32 Cu   -0.01745    0.03737    0.06872
 33 Cu   -0.00570    0.01820   -0.02775
 34 Cu   -0.00053    0.00108    0.00146
 35 Cu    0.00041   -0.00069   -0.00226
 36 Cu   -0.00385    0.00478   -0.00377
 37 Cu    0.00990    0.00099   -0.00437
 38 Cu    0.00405    0.01162    0.04035
 39 Cu   -0.01043   -0.00041    0.04204
 40 Cu   -0.00705    0.01242   -0.03298
 41 Cu    0.00315   -0.02586    0.01182
 42 Cu    0.01830    0.02160   -0.02636
 43 Cu   -0.00018    0.00104   -0.00074
 44 Cu   -0.00042    0.00202   -0.00198
 45 Cu    0.00039   -0.00458   -0.00824
 46 Cu   -0.00204    0.00444   -0.00079
 47 Cu    0.00361    0.00319    0.00045
 48 H     0.00811   -0.00980   -0.00076
 49 H    -0.01090   -0.00829    0.01960
 50 H     0.01108   -0.01619    0.01913
 51 H     0.01382    0.03397    0.05984
 52 H     0.00129   -0.26490   -0.34898
 53 H    -0.00614    0.00001    0.00620
 54 H    -0.00439   -0.00246    0.00717
 55 H     0.01048   -0.01097    0.01100
 56 H    -0.00367    0.07109    0.02135
 57 H     0.00039    0.00008    0.00002
 58 H    -0.00552   -0.00364   -0.00041
 59 H    -0.00018   -0.00589    0.00552
 60 H    -0.00193   -0.00217    0.01050
 61 H    -0.00513   -0.01865    0.00718
 62 H    -0.00463   -0.01852    0.00162
 63 H    -0.00074   -0.02262    0.03272
 64 H     0.00002   -0.00910    0.00390
 65 O     0.00679   -0.00450   -0.01472
 66 O     0.01275    0.05764    0.04433
 67 O    -0.00026   -0.02227    0.00827
 68 O     0.01672   -0.02318    0.02098
 69 O     0.00247   -0.00733   -0.00140
 70 O    -0.00292   -0.01676   -0.00900
 71 O    -0.01301    0.00245    0.00498
 72 O     0.02363   -0.04185   -0.00862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173395    1.506280   14.204811    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448121    3.721478   14.196374    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733376    1.502240   14.204792    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017770    3.720944   14.197044    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314099    4.484710   16.293106    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989477    2.288537   16.408352    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730548    4.474383   16.350511    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450726    2.261675   16.343121    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731414    5.932832   14.218508    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017131    8.176703   14.190956    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298856    5.946383   14.202445    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583542    8.178599   14.191181    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586281    6.715459   16.288730    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290919    8.946797   16.293808    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017276    6.715369   16.283462    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280266    1.508013   14.221564    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580327    3.719471   14.190365    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144391    4.483696   16.264470    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586642    2.250479   16.281930    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162189    5.950359   14.189716    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445079    8.176187   14.185212    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726777    8.923030   16.271271    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438887    6.703501   16.281002    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160011    8.933863   16.275513    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300595    1.226956   20.077919    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189344    2.102826   19.058524    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883059    2.065979   20.854639    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050042    4.098658   19.604443    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080671    3.316392   17.529961    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798625    3.543814   20.056791    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011155    4.714624   19.043440    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535759    1.245455   20.754321    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357167    3.260576   19.997828    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436205    5.782460   20.825863    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688405    6.473268   20.950956    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816121    8.657362   20.064556    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997503    8.740328   19.025542    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603489    7.810842   20.438505    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964933    8.442796   18.999644    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664601    5.496431   20.257644    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532001    7.063309   20.538562    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514002    2.118670   19.990978    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027354    4.024348   19.380174    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089172    8.642084   19.961408    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905372    2.132253   21.036834    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020124    6.638112   21.056316    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831153    8.672657   19.995046    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300434    4.419397   19.942382    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019961    6.238096   20.824382    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:50:28  -5.27   +inf  -266.170952    2             
iter:   2  12:51:33  -6.04  -3.82  -266.170847    2             
iter:   3  12:52:37  -6.59  -3.96  -266.170646    2             
iter:   4  12:53:41  -5.89  -4.08  -266.170612    3             
iter:   5  12:54:46  -6.61  -4.27  -266.170489    2             
iter:   6  12:55:50  -6.65  -4.61  -266.170461    2             
iter:   7  12:56:55  -6.96  -4.68  -266.170463    2             
iter:   8  12:58:00  -8.09  -4.89  -266.170456    2             

Converged after 8 iterations.

Dipole moment: (35.574513, 24.692713, -0.955724) |e|*Ang

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

Kinetic:       -612.802524
Potential:     +459.575930
External:        +0.000000
XC:            -123.590225
Entropy (-ST):   -0.545535
Local:          +10.919130
--------------------------
Free energy:   -266.443224
Extrapolated:  -266.170456

Fermi level: -3.10563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38353    0.23538
  0   295     -3.28235    0.21353
  0   296     -3.23953    0.19808
  0   297     -3.13068    0.14058

  1   294     -3.49776    0.24514
  1   295     -3.37949    0.23482
  1   296     -3.33676    0.22745
  1   297     -3.22237    0.19067



Forces in eV/Ang:
  0 Cu   -0.00383    0.00644    0.04785
  1 Cu    0.00585   -0.00494    0.04920
  2 Cu   -0.00186   -0.00486    0.04254
  3 Cu    0.00018   -0.00475    0.05373
  4 Cu   -0.00422    0.00366   -0.00693
  5 Cu   -0.00016    0.02417   -0.03740
  6 Cu    0.00125   -0.00932   -0.02491
  7 Cu    0.01049    0.02383   -0.01633
  8 Cu    0.00594    0.00309    0.00306
  9 Cu   -0.00035   -0.00104   -0.00039
 10 Cu   -0.00104   -0.00184   -0.00719
 11 Cu    0.00116    0.00237   -0.00798
 12 Cu    0.00893    0.00394   -0.00783
 13 Cu    0.01294   -0.00616   -0.02084
 14 Cu    0.00177    0.02650   -0.00793
 15 Cu    0.01290    0.00675    0.01311
 16 Cu   -0.00039    0.00417    0.04942
 17 Cu    0.00579    0.00558    0.04416
 18 Cu   -0.00146    0.00500    0.04911
 19 Cu    0.00707   -0.00295    0.04205
 20 Cu   -0.00402   -0.00061   -0.01332
 21 Cu   -0.01156    0.03291   -0.02177
 22 Cu   -0.01184    0.02309   -0.00900
 23 Cu    0.00117    0.00076    0.00181
 24 Cu    0.00130    0.00344   -0.00334
 25 Cu   -0.00007    0.00232   -0.00171
 26 Cu    0.00088    0.00153   -0.00386
 27 Cu    0.00038    0.00610   -0.00067
 28 Cu    0.00314    0.00101   -0.00613
 29 Cu    0.00434    0.00677   -0.00242
 30 Cu    0.00716    0.00225    0.04546
 31 Cu   -0.00453   -0.00595    0.03306
 32 Cu   -0.01761    0.03772    0.06752
 33 Cu   -0.00582    0.01786   -0.02908
 34 Cu   -0.00048    0.00094   -0.00028
 35 Cu    0.00054   -0.00137   -0.00354
 36 Cu   -0.00323    0.00264   -0.00637
 37 Cu    0.01240    0.00097   -0.00760
 38 Cu    0.00394    0.01109    0.04087
 39 Cu   -0.01106   -0.00023    0.04253
 40 Cu   -0.00714    0.01271   -0.03443
 41 Cu    0.00292   -0.02545    0.01118
 42 Cu    0.01803    0.02128   -0.02767
 43 Cu    0.00001    0.00043   -0.00323
 44 Cu    0.00050    0.00268   -0.00401
 45 Cu    0.00091   -0.00401   -0.01114
 46 Cu   -0.00048    0.00418   -0.00364
 47 Cu    0.00423    0.00529   -0.00197
 48 H    -0.00797    0.01684   -0.00624
 49 H    -0.04223   -0.01064   -0.07131
 50 H     0.02158   -0.01691    0.01628
 51 H     0.03240    0.03279    0.05441
 52 H     0.00032   -0.26411   -0.34734
 53 H    -0.00381    0.00563    0.00369
 54 H    -0.00897    0.00146   -0.00748
 55 H     0.01692    0.00103    0.01436
 56 H    -0.00214    0.07041    0.02106
 57 H     0.01085   -0.02209   -0.00598
 58 H     0.00929   -0.00679    0.00036
 59 H     0.01522   -0.00643    0.00100
 60 H     0.01326    0.00419   -0.08739
 61 H    -0.00736   -0.02502    0.01096
 62 H    -0.00263   -0.01543    0.01609
 63 H    -0.04550   -0.12003   -0.04254
 64 H     0.06639   -0.12266    0.04166
 65 O     0.05914   -0.03333    0.08783
 66 O    -0.01304    0.05506    0.04925
 67 O     0.00151   -0.01667   -0.00912
 68 O    -0.00126   -0.03687    0.02094
 69 O    -0.02653    0.01610    0.00401
 70 O    -0.03412   -0.02924    0.10301
 71 O    -0.01022   -0.00889    0.02173
 72 O     0.00305    0.18551    0.03347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173394    1.506281   14.204809    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448119    3.721475   14.196373    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733375    1.502238   14.204789    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017769    3.720943   14.197038    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314094    4.484704   16.293111    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989486    2.288533   16.408336    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730554    4.474382   16.350507    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450720    2.261669   16.343110    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731414    5.932833   14.218505    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017131    8.176705   14.190954    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298855    5.946383   14.202442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583539    8.178601   14.191176    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586278    6.715459   16.288734    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290918    8.946795   16.293805    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017276    6.715372   16.283462    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280266    1.508010   14.221559    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580327    3.719468   14.190362    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144388    4.483690   16.264467    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586649    2.250477   16.281925    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162189    5.950356   14.189712    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445080    8.176189   14.185209    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726777    8.923028   16.271261    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438887    6.703501   16.281004    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160009    8.933865   16.275513    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300561    1.227004   20.077910    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189281    2.102811   19.058327    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883096    2.065966   20.854640    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050087    4.098647   19.604443    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080723    3.316369   17.529921    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798641    3.543812   20.056776    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011163    4.714614   19.043395    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535780    1.245474   20.754333    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357180    3.260584   19.997829    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436234    5.782377   20.825837    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688438    6.473223   20.950959    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816165    8.657348   20.064555    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997543    8.740331   19.025324    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603492    7.810806   20.438516    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964935    8.442779   18.999676    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664508    5.496188   20.257481    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532157    7.063027   20.538651    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514123    2.118594   19.991191    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027316    4.024327   19.380175    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089181    8.642058   19.961386    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905343    2.132197   21.036841    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020188    6.638115   21.056332    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831078    8.672599   19.995300    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300465    4.419343   19.942397    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019924    6.238549   20.824475    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:59:49  -5.56   +inf  -266.171165    2             
iter:   2  13:00:54  -6.58  -4.31  -266.170907    2             
iter:   3  13:01:58  -7.04  -4.36  -266.170831    2             
iter:   4  13:03:03  -6.18  -4.63  -266.170741    2             
iter:   5  13:04:07  -7.49  -4.89  -266.170731    2             

Converged after 5 iterations.

Dipole moment: (35.577976, 24.690692, -0.955873) |e|*Ang

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

Kinetic:       -612.878618
Potential:     +459.646665
External:        +0.000000
XC:            -123.575391
Entropy (-ST):   -0.545538
Local:          +10.909382
--------------------------
Free energy:   -266.443500
Extrapolated:  -266.170731

Fermi level: -3.10592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38393    0.23540
  0   295     -3.28266    0.21353
  0   296     -3.23977    0.19806
  0   297     -3.13090    0.14054

  1   294     -3.49808    0.24514
  1   295     -3.37981    0.23482
  1   296     -3.33707    0.22746
  1   297     -3.22265    0.19067



Forces in eV/Ang:
  0 Cu   -0.00362    0.00564    0.04657
  1 Cu    0.00575   -0.00464    0.04796
  2 Cu   -0.00181   -0.00562    0.04134
  3 Cu    0.00045   -0.00444    0.05244
  4 Cu   -0.00401    0.00442   -0.00683
  5 Cu   -0.00004    0.02359   -0.03731
  6 Cu    0.00107   -0.00852   -0.02489
  7 Cu    0.01052    0.02322   -0.01637
  8 Cu    0.00573    0.00252    0.00372
  9 Cu   -0.00021    0.00018    0.00033
 10 Cu   -0.00082   -0.00193   -0.00652
 11 Cu    0.00122    0.00332   -0.00693
 12 Cu    0.00833    0.00482   -0.00542
 13 Cu    0.01373   -0.00569   -0.01793
 14 Cu    0.00259    0.02771   -0.00758
 15 Cu    0.01325    0.00683    0.01385
 16 Cu   -0.00071    0.00499    0.04824
 17 Cu    0.00549    0.00527    0.04303
 18 Cu   -0.00121    0.00579    0.04784
 19 Cu    0.00703   -0.00328    0.04087
 20 Cu   -0.00416   -0.00133   -0.01318
 21 Cu   -0.01149    0.03352   -0.02180
 22 Cu   -0.01209    0.02370   -0.00880
 23 Cu    0.00113    0.00090    0.00266
 24 Cu    0.00153    0.00234   -0.00263
 25 Cu    0.00015    0.00255   -0.00070
 26 Cu    0.00106    0.00030   -0.00234
 27 Cu    0.00075    0.00563    0.00000
 28 Cu    0.00319    0.00014   -0.00365
 29 Cu    0.00424    0.00628   -0.00026
 30 Cu    0.00690    0.00142    0.04426
 31 Cu   -0.00470   -0.00563    0.03175
 32 Cu   -0.01776    0.03712    0.06776
 33 Cu   -0.00587    0.01857   -0.02898
 34 Cu   -0.00046    0.00072    0.00027
 35 Cu    0.00034   -0.00017   -0.00303
 36 Cu   -0.00353    0.00443   -0.00489
 37 Cu    0.01133    0.00137   -0.00354
 38 Cu    0.00400    0.01186    0.03964
 39 Cu   -0.01072   -0.00050    0.04135
 40 Cu   -0.00719    0.01196   -0.03407
 41 Cu    0.00311   -0.02617    0.01111
 42 Cu    0.01821    0.02192   -0.02750
 43 Cu   -0.00017    0.00093   -0.00173
 44 Cu    0.00006    0.00143   -0.00284
 45 Cu    0.00096   -0.00550   -0.00664
 46 Cu   -0.00078    0.00402   -0.00208
 47 Cu    0.00412    0.00362   -0.00083
 48 H    -0.00480    0.01179   -0.00475
 49 H    -0.03613   -0.01092   -0.05457
 50 H     0.01888   -0.01681    0.01645
 51 H     0.02997    0.03335    0.05526
 52 H     0.00063   -0.26422   -0.34698
 53 H    -0.00453    0.00524    0.00429
 54 H    -0.00884    0.00069   -0.00449
 55 H     0.01598   -0.00125    0.01352
 56 H    -0.00210    0.07058    0.02123
 57 H     0.00842   -0.01812   -0.00495
 58 H     0.00663   -0.00666    0.00003
 59 H     0.01089   -0.00635    0.00176
 60 H     0.00849    0.00305   -0.06744
 61 H    -0.00692   -0.02421    0.01036
 62 H    -0.00251   -0.01538    0.01460
 63 H    -0.03827   -0.10158   -0.03022
 64 H     0.05551   -0.10227    0.03623
 65 O     0.05639   -0.03252    0.08424
 66 O    -0.00819    0.06093    0.05258
 67 O     0.00225   -0.01819   -0.01160
 68 O     0.00099   -0.03364    0.01902
 69 O    -0.02453    0.01364    0.00278
 70 O    -0.03562   -0.02335    0.09419
 71 O    -0.01330   -0.00742    0.02169
 72 O     0.00263    0.17995    0.03154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173390    1.506280   14.204807    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448116    3.721472   14.196373    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733373    1.502233   14.204783    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017768    3.720943   14.197028    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314082    4.484694   16.293128    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989505    2.288528   16.408312    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730569    4.474381   16.350500    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450708    2.261657   16.343090    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731413    5.932836   14.218499    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017131    8.176704   14.190951    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298853    5.946384   14.202438    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583533    8.178601   14.191170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586273    6.715457   16.288742    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290916    8.946788   16.293807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017276    6.715375   16.283467    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280266    1.508004   14.221551    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580327    3.719465   14.190358    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144382    4.483685   16.264466    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586659    2.250475   16.281925    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162188    5.950353   14.189707    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445082    8.176189   14.185205    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726776    8.923021   16.271253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438886    6.703499   16.281011    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160005    8.933864   16.275518    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300501    1.227088   20.077896    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189169    2.102780   19.057976    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883163    2.065941   20.854641    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050171    4.098625   19.604446    ( 0.0000,  0.0000,  0.0000)
  52 H      4.080831    3.316327   17.529847    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798672    3.543807   20.056747    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011179    4.714591   19.043312    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535818    1.245504   20.754356    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357205    3.260599   19.997832    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436286    5.782220   20.825787    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688498    6.473131   20.950964    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816244    8.657320   20.064555    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997611    8.740333   19.024938    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603498    7.810737   20.438536    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964938    8.442744   18.999735    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664340    5.495748   20.257184    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532440    7.062514   20.538816    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514360    2.118442   19.991609    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027254    4.024299   19.380186    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089200    8.642001   19.961335    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905291    2.132093   21.036849    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020312    6.638115   21.056361    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830923    8.672498   19.995788    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300519    4.419237   19.942426    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019849    6.239444   20.824658    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:09:10  -5.69   +inf  -266.171478    3             
iter:   2  13:10:15  -6.35  -4.05  -266.171276    2             
iter:   3  13:11:19  -6.84  -4.21  -266.171151    2             
iter:   4  13:12:24  -6.63  -4.44  -266.171090    2             
iter:   5  13:13:28  -6.68  -4.74  -266.171117    2             
iter:   6  13:14:32  -7.38  -4.73  -266.171101    2             
iter:   7  13:15:37  -7.29  -5.02  -266.171097    2             
iter:   8  13:16:41  -8.09  -5.24  -266.171096    2             

Converged after 8 iterations.

Dipole moment: (35.585374, 24.690497, -0.956384) |e|*Ang

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

Kinetic:       -612.884765
Potential:     +459.643642
External:        +0.000000
XC:            -123.567560
Entropy (-ST):   -0.545515
Local:          +10.910345
--------------------------
Free energy:   -266.443854
Extrapolated:  -266.171096

Fermi level: -3.10652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38446    0.23539
  0   295     -3.28328    0.21354
  0   296     -3.24045    0.19809
  0   297     -3.13154    0.14056

  1   294     -3.49870    0.24514
  1   295     -3.38041    0.23482
  1   296     -3.33765    0.22745
  1   297     -3.22329    0.19068



Forces in eV/Ang:
  0 Cu   -0.00350    0.00604    0.04617
  1 Cu    0.00582   -0.00499    0.04739
  2 Cu   -0.00168   -0.00496    0.04085
  3 Cu    0.00039   -0.00469    0.05196
  4 Cu   -0.00441    0.00371   -0.00633
  5 Cu   -0.00017    0.02426   -0.03670
  6 Cu    0.00133   -0.00909   -0.02465
  7 Cu    0.01027    0.02353   -0.01632
  8 Cu    0.00610    0.00230    0.00293
  9 Cu   -0.00008   -0.00058   -0.00018
 10 Cu   -0.00114   -0.00132   -0.00672
 11 Cu    0.00094    0.00218   -0.00665
 12 Cu    0.00765    0.00404   -0.00773
 13 Cu    0.01377   -0.00556   -0.01964
 14 Cu    0.00319    0.02642   -0.00922
 15 Cu    0.01436    0.00662    0.01067
 16 Cu   -0.00076    0.00450    0.04755
 17 Cu    0.00524    0.00547    0.04217
 18 Cu   -0.00115    0.00539    0.04707
 19 Cu    0.00698   -0.00304    0.03996
 20 Cu   -0.00435   -0.00070   -0.01324
 21 Cu   -0.01157    0.03311   -0.02182
 22 Cu   -0.01205    0.02299   -0.00838
 23 Cu    0.00060    0.00039    0.00256
 24 Cu    0.00129    0.00324   -0.00322
 25 Cu    0.00055    0.00216   -0.00088
 26 Cu    0.00219    0.00094   -0.00246
 27 Cu    0.00189    0.00597   -0.00224
 28 Cu    0.00383    0.00106   -0.00593
 29 Cu    0.00420    0.00586   -0.00237
 30 Cu    0.00663    0.00186    0.04371
 31 Cu   -0.00469   -0.00578    0.03132
 32 Cu   -0.01737    0.03775    0.06807
 33 Cu   -0.00572    0.01777   -0.02826
 34 Cu   -0.00046    0.00131   -0.00006
 35 Cu    0.00045   -0.00084   -0.00346
 36 Cu   -0.00354    0.00474   -0.00761
 37 Cu    0.00989    0.00111   -0.00578
 38 Cu    0.00400    0.01124    0.03894
 39 Cu   -0.01042   -0.00025    0.04059
 40 Cu   -0.00704    0.01282   -0.03351
 41 Cu    0.00314   -0.02548    0.01118
 42 Cu    0.01824    0.02124   -0.02692
 43 Cu   -0.00003    0.00113   -0.00155
 44 Cu   -0.00083    0.00230   -0.00311
 45 Cu    0.00026   -0.00457   -0.00857
 46 Cu   -0.00189    0.00430   -0.00457
 47 Cu    0.00415    0.00332   -0.00358
 48 H     0.00148    0.00074   -0.00335
 49 H    -0.02417   -0.00996   -0.01928
 50 H     0.01450   -0.01671    0.01730
 51 H     0.02436    0.03383    0.05687
 52 H     0.00118   -0.26461   -0.34793
 53 H    -0.00599    0.00222    0.00500
 54 H    -0.00710   -0.00091    0.00124
 55 H     0.01329   -0.00757    0.01141
 56 H    -0.00173    0.06956    0.02215
 57 H     0.00437   -0.00981   -0.00257
 58 H     0.00099   -0.00631   -0.00035
 59 H     0.00225   -0.00624    0.00257
 60 H     0.00209    0.00052   -0.02720
 61 H    -0.00641   -0.02271    0.00935
 62 H    -0.00309   -0.01648    0.01048
 63 H    -0.02006   -0.06426   -0.00037
 64 H     0.02897   -0.05826    0.02054
 65 O     0.03057   -0.01727    0.03481
 66 O     0.00042    0.06323    0.05246
 67 O     0.00071   -0.01928   -0.00515
 68 O     0.01020   -0.02459    0.01973
 69 O    -0.01039    0.00288    0.00029
 70 O    -0.01469   -0.01745    0.03765
 71 O    -0.01404   -0.00050    0.01392
 72 O     0.01278    0.06759    0.01110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173385    1.506276   14.204802    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448111    3.721467   14.196372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733368    1.502228   14.204775    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017764    3.720941   14.197014    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314060    4.484677   16.293151    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989537    2.288522   16.408273    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730594    4.474377   16.350484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450692    2.261637   16.343048    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731411    5.932838   14.218491    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017131    8.176705   14.190946    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298852    5.946384   14.202434    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583528    8.178601   14.191162    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586269    6.715454   16.288750    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290916    8.946779   16.293807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017275    6.715378   16.283472    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280266    1.507995   14.221538    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580326    3.719460   14.190352    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144371    4.483679   16.264457    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586669    2.250470   16.281925    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162186    5.950349   14.189701    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445081    8.176190   14.185200    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726772    8.923011   16.271241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438881    6.703497   16.281016    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159999    8.933859   16.275518    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300431    1.227175   20.077881    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189041    2.102733   19.057561    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883250    2.065902   20.854645    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050281    4.098591   19.604455    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081003    3.316270   17.529740    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798715    3.543789   20.056704    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011210    4.714547   19.043204    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535869    1.245529   20.754382    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357247    3.260616   19.997838    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436351    5.782006   20.825718    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688569    6.472986   20.950970    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816332    8.657277   20.064558    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997689    8.740326   19.024493    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603510    7.810634   20.438563    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964942    8.442686   18.999814    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664147    5.495207   20.256834    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532783    7.061882   20.539015    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514644    2.118255   19.992101    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027189    4.024269   19.380205    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089228    8.641905   19.961271    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905242    2.131965   21.036861    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020456    6.638073   21.056396    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830746    8.672368   19.996357    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300599    4.419094   19.942446    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019762    6.240474   20.824874    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:18:24  -5.79   +inf  -266.171402    2             
iter:   2  13:19:28  -6.75  -4.20  -266.171303    2             
iter:   3  13:20:32  -7.21  -4.29  -266.171276    2             
iter:   4  13:21:37  -6.11  -4.45  -266.171292    2             
iter:   5  13:22:41  -7.18  -4.57  -266.171268    2             
iter:   6  13:23:46  -6.98  -4.90  -266.171247    2             
iter:   7  13:24:50  -7.34  -4.94  -266.171236    2             
iter:   8  13:25:55  -8.56  -5.15  -266.171236    2             

Converged after 8 iterations.

Dipole moment: (35.593659, 24.689298, -0.957899) |e|*Ang

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

Kinetic:       -612.929767
Potential:     +459.675578
External:        +0.000000
XC:            -123.554704
Entropy (-ST):   -0.545526
Local:          +10.910421
--------------------------
Free energy:   -266.443999
Extrapolated:  -266.171236

Fermi level: -3.10740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38538    0.23539
  0   295     -3.28413    0.21353
  0   296     -3.24127    0.19807
  0   297     -3.13241    0.14055

  1   294     -3.49964    0.24515
  1   295     -3.38128    0.23482
  1   296     -3.33854    0.22745
  1   297     -3.22416    0.19068



Forces in eV/Ang:
  0 Cu   -0.00372    0.00627    0.04717
  1 Cu    0.00574   -0.00486    0.04854
  2 Cu   -0.00177   -0.00502    0.04190
  3 Cu    0.00039   -0.00468    0.05304
  4 Cu   -0.00412    0.00381   -0.00649
  5 Cu   -0.00009    0.02408   -0.03695
  6 Cu    0.00110   -0.00915   -0.02454
  7 Cu    0.01047    0.02372   -0.01603
  8 Cu    0.00578    0.00268    0.00354
  9 Cu   -0.00018   -0.00052    0.00030
 10 Cu   -0.00089   -0.00175   -0.00663
 11 Cu    0.00118    0.00262   -0.00711
 12 Cu    0.00866    0.00451   -0.00663
 13 Cu    0.01340   -0.00604   -0.01889
 14 Cu    0.00202    0.02696   -0.00832
 15 Cu    0.01349    0.00707    0.01292
 16 Cu   -0.00064    0.00436    0.04879
 17 Cu    0.00560    0.00553    0.04348
 18 Cu   -0.00130    0.00516    0.04842
 19 Cu    0.00700   -0.00305    0.04137
 20 Cu   -0.00413   -0.00076   -0.01283
 21 Cu   -0.01155    0.03304   -0.02146
 22 Cu   -0.01201    0.02319   -0.00846
 23 Cu    0.00107    0.00069    0.00280
 24 Cu    0.00144    0.00301   -0.00269
 25 Cu    0.00011    0.00232   -0.00057
 26 Cu    0.00118    0.00102   -0.00238
 27 Cu    0.00078    0.00555   -0.00149
 28 Cu    0.00315    0.00077   -0.00492
 29 Cu    0.00413    0.00625   -0.00132
 30 Cu    0.00695    0.00205    0.04480
 31 Cu   -0.00463   -0.00588    0.03240
 32 Cu   -0.01767    0.03759    0.06807
 33 Cu   -0.00580    0.01797   -0.02860
 34 Cu   -0.00041    0.00091    0.00015
 35 Cu    0.00035   -0.00089   -0.00299
 36 Cu   -0.00316    0.00380   -0.00579
 37 Cu    0.01144    0.00127   -0.00402
 38 Cu    0.00403    0.01124    0.04018
 39 Cu   -0.01081   -0.00027    0.04181
 40 Cu   -0.00715    0.01259   -0.03372
 41 Cu    0.00304   -0.02563    0.01147
 42 Cu    0.01818    0.02139   -0.02715
 43 Cu   -0.00008    0.00077   -0.00168
 44 Cu    0.00003    0.00216   -0.00286
 45 Cu    0.00099   -0.00482   -0.00694
 46 Cu   -0.00069    0.00379   -0.00340
 47 Cu    0.00421    0.00427   -0.00252
 48 H     0.00921   -0.01215   -0.00089
 49 H    -0.01010   -0.00922    0.02075
 50 H     0.00945   -0.01686    0.01860
 51 H     0.01777    0.03421    0.05855
 52 H     0.00055   -0.26423   -0.34802
 53 H    -0.00716   -0.00119    0.00598
 54 H    -0.00492   -0.00294    0.00742
 55 H     0.01024   -0.01444    0.00954
 56 H    -0.00179    0.06845    0.02303
 57 H    -0.00031   -0.00056    0.00008
 58 H    -0.00575   -0.00533   -0.00066
 59 H    -0.00778   -0.00636    0.00452
 60 H    -0.00532   -0.00256    0.01780
 61 H    -0.00589   -0.02099    0.00807
 62 H    -0.00386   -0.01795    0.00523
 63 H    -0.00023   -0.02087    0.03298
 64 H    -0.00137   -0.00649    0.00335
 65 O     0.00740   -0.00384   -0.00937
 66 O     0.00890    0.06621    0.05210
 67 O    -0.00018   -0.02047    0.00070
 68 O     0.01842   -0.01670    0.01996
 69 O     0.00234   -0.00707   -0.00206
 70 O     0.00298   -0.01099   -0.01267
 71 O    -0.01527    0.00529    0.00677
 72 O     0.02223   -0.03205   -0.00681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173377    1.506271   14.204795    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448105    3.721459   14.196372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733363    1.502220   14.204764    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017760    3.720939   14.196995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314030    4.484653   16.293186    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989582    2.288511   16.408219    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730629    4.474371   16.350462    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450668    2.261609   16.342989    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731408    5.932841   14.218482    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017131    8.176706   14.190941    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298850    5.946384   14.202429    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583519    8.178602   14.191153    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586262    6.715448   16.288759    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290914    8.946766   16.293807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017274    6.715382   16.283481    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280267    1.507982   14.221519    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580324    3.719453   14.190343    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144357    4.483670   16.264448    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586684    2.250464   16.281930    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162183    5.950343   14.189695    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445081    8.176192   14.185194    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726767    8.922996   16.271230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438875    6.703493   16.281024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159989    8.933853   16.275517    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300380    1.227217   20.077875    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188951    2.102672   19.057230    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883340    2.065845   20.854658    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050397    4.098544   19.604476    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081252    3.316196   17.529593    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798769    3.543740   20.056648    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011268    4.714471   19.043088    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535921    1.245517   20.754407    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357308    3.260632   19.997854    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436412    5.781761   20.825636    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688626    6.472783   20.950976    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816392    8.657214   20.064574    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997750    8.740295   19.024159    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603532    7.810498   20.438594    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964942    8.442594   18.999895    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664004    5.494721   20.256555    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533074    7.061316   20.539185    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514893    2.118077   19.992505    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027155    4.024248   19.380232    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089260    8.641759   19.961215    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905232    2.131838   21.036879    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020573    6.637941   21.056430    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830615    8.672227   19.996819    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300706    4.418931   19.942427    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019699    6.241262   20.825058    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:27:44  -5.65   +inf  -266.171680    2             
iter:   2  13:28:48  -5.98  -3.93  -266.171512    2             
iter:   3  13:29:53  -6.73  -4.00  -266.171243    2             
iter:   4  13:30:57  -6.24  -4.55  -266.171175    2             
iter:   5  13:32:02  -7.05  -4.68  -266.171189    2             
iter:   6  13:33:06  -7.14  -4.78  -266.171175    2             
iter:   7  13:34:11  -7.26  -5.06  -266.171177    2             
iter:   8  13:35:15  -8.49  -5.23  -266.171177    2             

Converged after 8 iterations.

Dipole moment: (35.600589, 24.687064, -0.958522) |e|*Ang

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

Kinetic:       -612.971074
Potential:     +459.705947
External:        +0.000000
XC:            -123.544360
Entropy (-ST):   -0.545504
Local:          +10.911063
--------------------------
Free energy:   -266.443929
Extrapolated:  -266.171177

Fermi level: -3.10822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38619    0.23539
  0   295     -3.28497    0.21354
  0   296     -3.24213    0.19809
  0   297     -3.13322    0.14054

  1   294     -3.50049    0.24515
  1   295     -3.38212    0.23482
  1   296     -3.33935    0.22745
  1   297     -3.22499    0.19068



Forces in eV/Ang:
  0 Cu   -0.00346    0.00599    0.04611
  1 Cu    0.00585   -0.00498    0.04732
  2 Cu   -0.00171   -0.00499    0.04079
  3 Cu    0.00038   -0.00467    0.05193
  4 Cu   -0.00444    0.00376   -0.00644
  5 Cu   -0.00018    0.02422   -0.03675
  6 Cu    0.00135   -0.00904   -0.02477
  7 Cu    0.01026    0.02346   -0.01645
  8 Cu    0.00610    0.00224    0.00287
  9 Cu    0.00001   -0.00038   -0.00017
 10 Cu   -0.00104   -0.00129   -0.00669
 11 Cu    0.00103    0.00229   -0.00666
 12 Cu    0.00806    0.00429   -0.00770
 13 Cu    0.01368   -0.00600   -0.01919
 14 Cu    0.00273    0.02646   -0.00890
 15 Cu    0.01467    0.00676    0.01115
 16 Cu   -0.00075    0.00456    0.04748
 17 Cu    0.00520    0.00545    0.04207
 18 Cu   -0.00113    0.00545    0.04700
 19 Cu    0.00700   -0.00305    0.03990
 20 Cu   -0.00437   -0.00076   -0.01329
 21 Cu   -0.01154    0.03318   -0.02188
 22 Cu   -0.01210    0.02302   -0.00842
 23 Cu    0.00061    0.00035    0.00276
 24 Cu    0.00125    0.00310   -0.00307
 25 Cu    0.00056    0.00202   -0.00062
 26 Cu    0.00233    0.00073   -0.00226
 27 Cu    0.00188    0.00574   -0.00234
 28 Cu    0.00374    0.00122   -0.00559
 29 Cu    0.00415    0.00578   -0.00215
 30 Cu    0.00663    0.00181    0.04363
 31 Cu   -0.00472   -0.00577    0.03125
 32 Cu   -0.01738    0.03768    0.06793
 33 Cu   -0.00572    0.01782   -0.02833
 34 Cu   -0.00047    0.00141    0.00012
 35 Cu    0.00028   -0.00066   -0.00332
 36 Cu   -0.00343    0.00483   -0.00730
 37 Cu    0.00961    0.00114   -0.00507
 38 Cu    0.00397    0.01127    0.03886
 39 Cu   -0.01040   -0.00025    0.04051
 40 Cu   -0.00705    0.01278   -0.03353
 41 Cu    0.00316   -0.02551    0.01116
 42 Cu    0.01825    0.02125   -0.02693
 43 Cu   -0.00004    0.00123   -0.00134
 44 Cu   -0.00092    0.00211   -0.00296
 45 Cu    0.00038   -0.00448   -0.00771
 46 Cu   -0.00179    0.00410   -0.00455
 47 Cu    0.00422    0.00323   -0.00357
 48 H     0.01540   -0.02252    0.00117
 49 H     0.00116   -0.00863    0.05339
 50 H     0.00576   -0.01708    0.01960
 51 H     0.01213    0.03454    0.06003
 52 H     0.00117   -0.26451   -0.34871
 53 H    -0.00806   -0.00403    0.00685
 54 H    -0.00314   -0.00450    0.01242
 55 H     0.00802   -0.01961    0.00818
 56 H    -0.00181    0.06758    0.02364
 57 H    -0.00394    0.00648    0.00218
 58 H    -0.01127   -0.00459   -0.00085
 59 H    -0.01493   -0.00654    0.00608
 60 H    -0.01102   -0.00499    0.05325
 61 H    -0.00554   -0.01981    0.00702
 62 H    -0.00466   -0.01958   -0.00028
 63 H     0.01566    0.01396    0.05984
 64 H    -0.02649    0.03625   -0.01087
 65 O    -0.01174    0.00743   -0.04525
 66 O     0.01623    0.06826    0.05277
 67 O    -0.00092   -0.02132    0.00679
 68 O     0.02454   -0.01066    0.02003
 69 O     0.01273   -0.01481   -0.00390
 70 O     0.01693   -0.00599   -0.05208
 71 O    -0.01630    0.01001    0.00126
 72 O     0.03072   -0.11457   -0.02103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173376    1.506271   14.204795    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448105    3.721459   14.196372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733363    1.502220   14.204764    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017760    3.720938   14.196994    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314028    4.484651   16.293188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989584    2.288511   16.408216    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730631    4.474370   16.350460    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450667    2.261607   16.342986    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731407    5.932841   14.218481    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017131    8.176706   14.190940    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298850    5.946384   14.202429    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583519    8.178602   14.191153    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586263    6.715447   16.288759    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290914    8.946766   16.293807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017273    6.715382   16.283481    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280267    1.507982   14.221519    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580324    3.719453   14.190343    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144356    4.483670   16.264447    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586684    2.250464   16.281930    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162183    5.950343   14.189695    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445081    8.176193   14.185194    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726767    8.922996   16.271230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438874    6.703493   16.281024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159989    8.933852   16.275516    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300385    1.227205   20.077877    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188961    2.102669   19.057256    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883339    2.065842   20.854660    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050396    4.098542   19.604479    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081266    3.316192   17.529585    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798770    3.543734   20.056647    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011274    4.714465   19.043089    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535920    1.245509   20.754406    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357311    3.260631   19.997856    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436410    5.781758   20.825635    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688622    6.472773   20.950976    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816384    8.657211   20.064577    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997745    8.740290   19.024191    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603534    7.810492   20.438595    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964942    8.442587   18.999894    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664018    5.494742   20.256576    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533057    7.061342   20.539176    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514881    2.118083   19.992478    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027163    4.024251   19.380234    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089261    8.641749   19.961218    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905241    2.131840   21.036880    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020565    6.637923   21.056429    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830627    8.672227   19.996787    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300710    4.418929   19.942419    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019707    6.241192   20.825048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:37:04  -6.03   +inf  -266.171441    2             
iter:   2  13:38:08  -6.33  -4.15  -266.171302    2             
iter:   3  13:39:13  -7.04  -4.26  -266.171216    2             
iter:   4  13:40:17  -6.83  -4.97  -266.171198    2             
iter:   5  13:41:22  -8.21  -5.58  -266.171199    2             

Converged after 5 iterations.

Dipole moment: (35.600240, 24.687158, -0.958881) |e|*Ang

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

Kinetic:       -612.980075
Potential:     +459.712460
External:        +0.000000
XC:            -123.545020
Entropy (-ST):   -0.545505
Local:          +10.914188
--------------------------
Free energy:   -266.443951
Extrapolated:  -266.171199

Fermi level: -3.10834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38629    0.23539
  0   295     -3.28508    0.21354
  0   296     -3.24224    0.19808
  0   297     -3.13334    0.14055

  1   294     -3.50062    0.24515
  1   295     -3.38223    0.23482
  1   296     -3.33947    0.22745
  1   297     -3.22510    0.19068



Forces in eV/Ang:
  0 Cu   -0.00357    0.00608    0.04675
  1 Cu    0.00581   -0.00492    0.04802
  2 Cu   -0.00173   -0.00501    0.04141
  3 Cu    0.00037   -0.00468    0.05256
  4 Cu   -0.00432    0.00379   -0.00648
  5 Cu   -0.00013    0.02415   -0.03686
  6 Cu    0.00126   -0.00909   -0.02465
  7 Cu    0.01034    0.02354   -0.01622
  8 Cu    0.00593    0.00244    0.00325
  9 Cu   -0.00003   -0.00053    0.00001
 10 Cu   -0.00092   -0.00148   -0.00657
 11 Cu    0.00114    0.00232   -0.00673
 12 Cu    0.00818    0.00458   -0.00832
 13 Cu    0.01323   -0.00565   -0.02063
 14 Cu    0.00246    0.02644   -0.00871
 15 Cu    0.01422    0.00699    0.01124
 16 Cu   -0.00070    0.00449    0.04823
 17 Cu    0.00536    0.00548    0.04285
 18 Cu   -0.00120    0.00535    0.04778
 19 Cu    0.00700   -0.00306    0.04073
 20 Cu   -0.00428   -0.00078   -0.01313
 21 Cu   -0.01155    0.03313   -0.02174
 22 Cu   -0.01206    0.02311   -0.00845
 23 Cu    0.00086    0.00049    0.00274
 24 Cu    0.00133    0.00315   -0.00288
 25 Cu    0.00032    0.00211   -0.00058
 26 Cu    0.00182    0.00092   -0.00228
 27 Cu    0.00144    0.00598   -0.00186
 28 Cu    0.00399    0.00062   -0.00650
 29 Cu    0.00442    0.00583   -0.00257
 30 Cu    0.00676    0.00189    0.04431
 31 Cu   -0.00468   -0.00580    0.03194
 32 Cu   -0.01752    0.03765    0.06800
 33 Cu   -0.00576    0.01790   -0.02844
 34 Cu   -0.00047    0.00125    0.00030
 35 Cu    0.00021   -0.00088   -0.00306
 36 Cu   -0.00320    0.00449   -0.00711
 37 Cu    0.01060    0.00097   -0.00655
 38 Cu    0.00399    0.01127    0.03961
 39 Cu   -0.01056   -0.00028    0.04126
 40 Cu   -0.00709    0.01268   -0.03367
 41 Cu    0.00311   -0.02557    0.01131
 42 Cu    0.01823    0.02132   -0.02703
 43 Cu   -0.00008    0.00105   -0.00160
 44 Cu   -0.00050    0.00221   -0.00291
 45 Cu    0.00041   -0.00459   -0.00941
 46 Cu   -0.00163    0.00394   -0.00436
 47 Cu    0.00396    0.00345   -0.00347
 48 H     0.01525   -0.02224    0.00094
 49 H     0.00036   -0.00835    0.05144
 50 H     0.00592   -0.01705    0.01974
 51 H     0.01230    0.03453    0.05977
 52 H     0.00060   -0.26420   -0.34852
 53 H    -0.00792   -0.00389    0.00690
 54 H    -0.00318   -0.00411    0.01227
 55 H     0.00805   -0.01927    0.00842
 56 H    -0.00212    0.06761    0.02353
 57 H    -0.00354    0.00645    0.00230
 58 H    -0.01110   -0.00400   -0.00076
 59 H    -0.01479   -0.00647    0.00598
 60 H    -0.01015   -0.00478    0.05058
 61 H    -0.00562   -0.01950    0.00704
 62 H    -0.00472   -0.01944   -0.00005
 63 H     0.01510    0.01227    0.05904
 64 H    -0.02556    0.03422   -0.01054
 65 O    -0.01325    0.00845   -0.04910
 66 O     0.01496    0.06656    0.05032
 67 O    -0.00092   -0.02002    0.00895
 68 O     0.02458   -0.01122    0.02117
 69 O     0.01375   -0.01447   -0.00360
 70 O     0.01919   -0.00758   -0.05462
 71 O    -0.01558    0.01020    0.00083
 72 O     0.03186   -0.12363   -0.02219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173376    1.506270   14.204794    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448104    3.721458   14.196372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733362    1.502220   14.204763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017759    3.720938   14.196993    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314024    4.484649   16.293190    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989589    2.288510   16.408210    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730635    4.474369   16.350458    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450665    2.261604   16.342978    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731407    5.932841   14.218480    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017131    8.176706   14.190940    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298850    5.946384   14.202429    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583518    8.178602   14.191152    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586262    6.715447   16.288759    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290915    8.946765   16.293806    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017273    6.715382   16.283481    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280267    1.507981   14.221517    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580324    3.719452   14.190342    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144355    4.483670   16.264444    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586685    2.250463   16.281930    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162182    5.950343   14.189695    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445080    8.176193   14.185193    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726766    8.922994   16.271228    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438872    6.703492   16.281024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159988    8.933850   16.275515    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300396    1.227182   20.077882    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188981    2.102664   19.057307    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883338    2.065836   20.854664    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050394    4.098538   19.604485    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081293    3.316184   17.529568    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798773    3.543721   20.056643    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011284    4.714453   19.043090    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535920    1.245493   20.754404    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357318    3.260630   19.997859    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436406    5.781752   20.825632    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688613    6.472753   20.950976    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816370    8.657204   20.064583    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997736    8.740281   19.024252    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603537    7.810481   20.438595    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964940    8.442574   18.999890    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664047    5.494784   20.256619    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533022    7.061394   20.539156    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514855    2.118094   19.992422    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027178    4.024254   19.380236    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089262    8.641732   19.961227    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905258    2.131844   21.036883    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020547    6.637886   21.056428    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830654    8.672225   19.996723    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300719    4.418925   19.942401    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019722    6.241045   20.825026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:08  -6.95   +inf  -266.171322    2             
iter:   2  13:44:13  -6.66  -4.31  -266.171277    2             
iter:   3  13:45:17  -7.54  -4.39  -266.171245    2             

Converged after 3 iterations.

Dipole moment: (35.598918, 24.687232, -0.959013) |e|*Ang

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

Kinetic:       -612.964451
Potential:     +459.698930
External:        +0.000000
XC:            -123.547805
Entropy (-ST):   -0.545508
Local:          +10.914834
--------------------------
Free energy:   -266.443999
Extrapolated:  -266.171245

Fermi level: -3.10835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38634    0.23540
  0   295     -3.28507    0.21353
  0   296     -3.24221    0.19806
  0   297     -3.13335    0.14055

  1   294     -3.50062    0.24515
  1   295     -3.38225    0.23482
  1   296     -3.33948    0.22745
  1   297     -3.22511    0.19068



Forces in eV/Ang:
  0 Cu   -0.00366    0.00617    0.04710
  1 Cu    0.00578   -0.00490    0.04838
  2 Cu   -0.00173   -0.00502    0.04175
  3 Cu    0.00038   -0.00468    0.05290
  4 Cu   -0.00426    0.00382   -0.00645
  5 Cu   -0.00013    0.02411   -0.03690
  6 Cu    0.00122   -0.00908   -0.02464
  7 Cu    0.01040    0.02356   -0.01618
  8 Cu    0.00588    0.00256    0.00335
  9 Cu   -0.00018   -0.00039    0.00013
 10 Cu   -0.00091   -0.00161   -0.00658
 11 Cu    0.00117    0.00255   -0.00687
 12 Cu    0.00861    0.00428   -0.00634
 13 Cu    0.01371   -0.00627   -0.01841
 14 Cu    0.00232    0.02680   -0.00775
 15 Cu    0.01392    0.00683    0.01292
 16 Cu   -0.00066    0.00442    0.04864
 17 Cu    0.00551    0.00550    0.04328
 18 Cu   -0.00128    0.00526    0.04821
 19 Cu    0.00698   -0.00304    0.04120
 20 Cu   -0.00423   -0.00077   -0.01293
 21 Cu   -0.01154    0.03314   -0.02155
 22 Cu   -0.01203    0.02314   -0.00836
 23 Cu    0.00095    0.00061    0.00277
 24 Cu    0.00135    0.00296   -0.00278
 25 Cu    0.00024    0.00220   -0.00059
 26 Cu    0.00156    0.00085   -0.00239
 27 Cu    0.00100    0.00556   -0.00104
 28 Cu    0.00321    0.00115   -0.00457
 29 Cu    0.00416    0.00614   -0.00106
 30 Cu    0.00685    0.00199    0.04469
 31 Cu   -0.00465   -0.00583    0.03228
 32 Cu   -0.01757    0.03759    0.06799
 33 Cu   -0.00578    0.01794   -0.02848
 34 Cu   -0.00042    0.00110    0.00028
 35 Cu    0.00035   -0.00078   -0.00295
 36 Cu   -0.00343    0.00399   -0.00558
 37 Cu    0.01055    0.00124   -0.00387
 38 Cu    0.00403    0.01125    0.03997
 39 Cu   -0.01070   -0.00027    0.04164
 40 Cu   -0.00712    0.01263   -0.03360
 41 Cu    0.00310   -0.02560    0.01142
 42 Cu    0.01819    0.02135   -0.02697
 43 Cu   -0.00008    0.00089   -0.00162
 44 Cu   -0.00025    0.00208   -0.00288
 45 Cu    0.00098   -0.00453   -0.00709
 46 Cu   -0.00094    0.00394   -0.00334
 47 Cu    0.00420    0.00405   -0.00225
 48 H     0.01394   -0.02011    0.00036
 49 H    -0.00118   -0.00823    0.04728
 50 H     0.00685   -0.01691    0.01935
 51 H     0.01274    0.03452    0.05969
 52 H     0.00066   -0.26421   -0.34826
 53 H    -0.00796   -0.00369    0.00660
 54 H    -0.00346   -0.00401    0.01143
 55 H     0.00851   -0.01852    0.00839
 56 H    -0.00185    0.06766    0.02352
 57 H    -0.00304    0.00509    0.00189
 58 H    -0.01026   -0.00452   -0.00083
 59 H    -0.01256   -0.00645    0.00540
 60 H    -0.00918   -0.00442    0.04568
 61 H    -0.00573   -0.02000    0.00712
 62 H    -0.00470   -0.01947    0.00009
 63 H     0.01301    0.00683    0.05521
 64 H    -0.02221    0.02812   -0.00891
 65 O    -0.01243    0.00855   -0.04675
 66 O     0.01534    0.06598    0.05068
 67 O    -0.00081   -0.02088    0.00755
 68 O     0.02451   -0.01107    0.02060
 69 O     0.01286   -0.01477   -0.00384
 70 O     0.01897   -0.00797   -0.05183
 71 O    -0.01547    0.00981    0.00054
 72 O     0.03126   -0.11897   -0.02172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173374    1.506269   14.204793    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448103    3.721457   14.196372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733361    1.502219   14.204761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017758    3.720937   14.196990    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314019    4.484645   16.293195    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989596    2.288508   16.408201    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730640    4.474368   16.350454    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450663    2.261600   16.342967    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731406    5.932841   14.218479    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017131    8.176706   14.190939    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298850    5.946384   14.202428    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583518    8.178602   14.191151    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586262    6.715446   16.288760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290915    8.946763   16.293806    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017273    6.715382   16.283482    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280267    1.507979   14.221514    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580324    3.719451   14.190341    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144353    4.483669   16.264442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586686    2.250462   16.281931    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162182    5.950342   14.189694    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445079    8.176193   14.185193    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726765    8.922992   16.271226    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438871    6.703491   16.281024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159986    8.933849   16.275513    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300411    1.227149   20.077888    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189010    2.102657   19.057379    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883337    2.065826   20.854670    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050393    4.098532   19.604494    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081333    3.316171   17.529542    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798778    3.543702   20.056637    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011300    4.714435   19.043090    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535919    1.245470   20.754402    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357328    3.260629   19.997865    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436401    5.781742   20.825627    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688601    6.472723   20.950976    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816350    8.657193   20.064591    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997724    8.740266   19.024339    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603542    7.810464   20.438596    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964937    8.442554   18.999886    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664087    5.494842   20.256681    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532972    7.061466   20.539128    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514816    2.118112   19.992337    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027200    4.024259   19.380239    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089265    8.641705   19.961240    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905284    2.131850   21.036888    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020522    6.637831   21.056425    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830694    8.672222   19.996628    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300734    4.418918   19.942375    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019746    6.240824   20.824994    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:17  -6.62   +inf  -266.171359    2             
iter:   2  13:51:21  -7.47  -4.63  -266.171336    2             
iter:   3  13:52:25  -7.81  -4.83  -266.171317    2             

Converged after 3 iterations.

Dipole moment: (35.597779, 24.686519, -0.958083) |e|*Ang

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

Kinetic:       -612.959839
Potential:     +459.696370
External:        +0.000000
XC:            -123.550366
Entropy (-ST):   -0.545496
Local:          +10.915266
--------------------------
Free energy:   -266.444065
Extrapolated:  -266.171317

Fermi level: -3.10800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38590    0.23538
  0   295     -3.28476    0.21354
  0   296     -3.24195    0.19810
  0   297     -3.13301    0.14055

  1   294     -3.50027    0.24515
  1   295     -3.38188    0.23482
  1   296     -3.33912    0.22745
  1   297     -3.22476    0.19068



Forces in eV/Ang:
  0 Cu   -0.00337    0.00589    0.04577
  1 Cu    0.00587   -0.00498    0.04701
  2 Cu   -0.00172   -0.00499    0.04052
  3 Cu    0.00040   -0.00466    0.05165
  4 Cu   -0.00442    0.00372   -0.00629
  5 Cu   -0.00015    0.02425   -0.03657
  6 Cu    0.00131   -0.00908   -0.02460
  7 Cu    0.01020    0.02352   -0.01632
  8 Cu    0.00619    0.00211    0.00283
  9 Cu    0.00024   -0.00055   -0.00025
 10 Cu   -0.00105   -0.00116   -0.00685
 11 Cu    0.00102    0.00209   -0.00660
 12 Cu    0.00763    0.00482   -0.01051
 13 Cu    0.01264   -0.00480   -0.02257
 14 Cu    0.00283    0.02601   -0.01027
 15 Cu    0.01510    0.00702    0.00867
 16 Cu   -0.00083    0.00465    0.04710
 17 Cu    0.00503    0.00542    0.04169
 18 Cu   -0.00101    0.00553    0.04663
 19 Cu    0.00702   -0.00309    0.03943
 20 Cu   -0.00438   -0.00075   -0.01340
 21 Cu   -0.01156    0.03310   -0.02195
 22 Cu   -0.01212    0.02300   -0.00838
 23 Cu    0.00053    0.00020    0.00273
 24 Cu    0.00126    0.00335   -0.00325
 25 Cu    0.00063    0.00194   -0.00058
 26 Cu    0.00258    0.00080   -0.00217
 27 Cu    0.00232    0.00628   -0.00388
 28 Cu    0.00477    0.00036   -0.00885
 29 Cu    0.00447    0.00538   -0.00465
 30 Cu    0.00655    0.00170    0.04326
 31 Cu   -0.00476   -0.00574    0.03097
 32 Cu   -0.01735    0.03776    0.06813
 33 Cu   -0.00571    0.01776   -0.02817
 34 Cu   -0.00054    0.00157    0.00004
 35 Cu    0.00004   -0.00081   -0.00341
 36 Cu   -0.00307    0.00547   -0.00964
 37 Cu    0.01008    0.00072   -0.00939
 38 Cu    0.00392    0.01131    0.03855
 39 Cu   -0.01025   -0.00026    0.04017
 40 Cu   -0.00702    0.01283   -0.03344
 41 Cu    0.00314   -0.02546    0.01117
 42 Cu    0.01829    0.02122   -0.02687
 43 Cu   -0.00002    0.00146   -0.00131
 44 Cu   -0.00118    0.00227   -0.00296
 45 Cu   -0.00037   -0.00468   -0.01182
 46 Cu   -0.00255    0.00408   -0.00639
 47 Cu    0.00395    0.00241   -0.00592
 48 H     0.01313   -0.01888    0.00002
 49 H    -0.00379   -0.00846    0.03991
 50 H     0.00739   -0.01698    0.01937
 51 H     0.01394    0.03451    0.05938
 52 H     0.00092   -0.26422   -0.34869
 53 H    -0.00741   -0.00284    0.00644
 54 H    -0.00362   -0.00361    0.01048
 55 H     0.00930   -0.01674    0.00907
 56 H    -0.00201    0.06813    0.02324
 57 H    -0.00211    0.00341    0.00145
 58 H    -0.00910   -0.00476   -0.00069
 59 H    -0.01159   -0.00655    0.00509
 60 H    -0.00771   -0.00391    0.03688
 61 H    -0.00556   -0.02002    0.00721
 62 H    -0.00455   -0.01937    0.00114
 63 H     0.00979   -0.00052    0.04985
 64 H    -0.01681    0.01862   -0.00582
 65 O    -0.00911    0.00572   -0.04128
 66 O     0.01361    0.06584    0.05125
 67 O     0.00003   -0.01937    0.00892
 68 O     0.02283   -0.01321    0.02138
 69 O     0.01119   -0.01289   -0.00276
 70 O     0.01556   -0.00938   -0.04518
 71 O    -0.01495    0.00870    0.00207
 72 O     0.03001   -0.10511   -0.01882

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173373    1.506267   14.204791    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448102    3.721455   14.196371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733360    1.502218   14.204759    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017757    3.720935   14.196987    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314012    4.484640   16.293199    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989606    2.288506   16.408186    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730648    4.474365   16.350448    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450659    2.261594   16.342950    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731405    5.932841   14.218478    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017131    8.176707   14.190938    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298851    5.946383   14.202428    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583518    8.178602   14.191150    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586262    6.715445   16.288760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290916    8.946760   16.293802    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017273    6.715382   16.283481    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280267    1.507977   14.221511    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580323    3.719449   14.190339    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144350    4.483669   16.264437    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586687    2.250460   16.281928    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162181    5.950342   14.189694    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445077    8.176194   14.185192    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726762    8.922989   16.271221    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438868    6.703490   16.281023    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159984    8.933845   16.275509    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300431    1.227107   20.077895    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189045    2.102647   19.057468    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883337    2.065813   20.854678    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050392    4.098523   19.604505    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081388    3.316155   17.529508    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798784    3.543678   20.056629    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011322    4.714411   19.043090    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535918    1.245441   20.754400    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357342    3.260628   19.997872    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436396    5.781726   20.825621    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688586    6.472682   20.950976    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816325    8.657179   20.064601    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997708    8.740247   19.024446    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603548    7.810441   20.438598    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964934    8.442527   18.999880    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664138    5.494912   20.256757    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532911    7.061552   20.539094    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514767    2.118135   19.992227    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027228    4.024264   19.380243    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089268    8.641670   19.961259    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905318    2.131856   21.036894    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020489    6.637758   21.056422    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830746    8.672216   19.996506    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300753    4.418908   19.942340    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019776    6.240539   20.824953    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:56:20  -5.50   +inf  -266.172746    2             
iter:   2  13:57:24  -5.41  -3.69  -266.172176    2             
iter:   3  13:58:28  -6.19  -3.79  -266.171412    2             
iter:   4  13:59:33  -6.54  -4.61  -266.171378    2             
iter:   5  14:00:37  -7.27  -5.09  -266.171375    2             
iter:   6  14:01:41  -8.36  -5.11  -266.171372    2             

Converged after 6 iterations.

Dipole moment: (35.595636, 24.686403, -0.958373) |e|*Ang

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

Kinetic:       -612.948965
Potential:     +459.688784
External:        +0.000000
XC:            -123.553271
Entropy (-ST):   -0.545507
Local:          +10.914833
--------------------------
Free energy:   -266.444125
Extrapolated:  -266.171372

Fermi level: -3.10801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38601    0.23540
  0   295     -3.28476    0.21354
  0   296     -3.24189    0.19807
  0   297     -3.13302    0.14055

  1   294     -3.50027    0.24515
  1   295     -3.38192    0.23482
  1   296     -3.33915    0.22745
  1   297     -3.22478    0.19069



Forces in eV/Ang:
  0 Cu   -0.00348    0.00605    0.04627
  1 Cu    0.00586   -0.00497    0.04750
  2 Cu   -0.00174   -0.00496    0.04092
  3 Cu    0.00037   -0.00468    0.05206
  4 Cu   -0.00436    0.00374   -0.00639
  5 Cu   -0.00015    0.02421   -0.03674
  6 Cu    0.00128   -0.00909   -0.02464
  7 Cu    0.01031    0.02352   -0.01628
  8 Cu    0.00602    0.00229    0.00337
  9 Cu    0.00009   -0.00048    0.00035
 10 Cu   -0.00097   -0.00134   -0.00623
 11 Cu    0.00105    0.00229   -0.00622
 12 Cu    0.00813    0.00448   -0.00795
 13 Cu    0.01339   -0.00594   -0.02012
 14 Cu    0.00250    0.02658   -0.00852
 15 Cu    0.01448    0.00681    0.01136
 16 Cu   -0.00073    0.00452    0.04767
 17 Cu    0.00523    0.00547    0.04225
 18 Cu   -0.00114    0.00540    0.04719
 19 Cu    0.00702   -0.00304    0.04013
 20 Cu   -0.00433   -0.00073   -0.01321
 21 Cu   -0.01152    0.03313   -0.02175
 22 Cu   -0.01212    0.02304   -0.00840
 23 Cu    0.00075    0.00041    0.00312
 24 Cu    0.00129    0.00312   -0.00261
 25 Cu    0.00046    0.00205   -0.00022
 26 Cu    0.00208    0.00082   -0.00192
 27 Cu    0.00161    0.00588   -0.00180
 28 Cu    0.00388    0.00088   -0.00606
 29 Cu    0.00429    0.00579   -0.00226
 30 Cu    0.00668    0.00187    0.04380
 31 Cu   -0.00472   -0.00578    0.03145
 32 Cu   -0.01746    0.03767    0.06797
 33 Cu   -0.00575    0.01782   -0.02835
 34 Cu   -0.00046    0.00131    0.00053
 35 Cu    0.00020   -0.00078   -0.00278
 36 Cu   -0.00325    0.00465   -0.00705
 37 Cu    0.01014    0.00102   -0.00616
 38 Cu    0.00395    0.01125    0.03903
 39 Cu   -0.01045   -0.00026    0.04068
 40 Cu   -0.00711    0.01278   -0.03353
 41 Cu    0.00318   -0.02549    0.01124
 42 Cu    0.01825    0.02124   -0.02689
 43 Cu   -0.00009    0.00118   -0.00108
 44 Cu   -0.00072    0.00215   -0.00254
 45 Cu    0.00037   -0.00443   -0.00904
 46 Cu   -0.00166    0.00403   -0.00426
 47 Cu    0.00412    0.00330   -0.00333
 48 H     0.01118   -0.01537   -0.00038
 49 H    -0.00672   -0.00869    0.03129
 50 H     0.00884   -0.01706    0.01897
 51 H     0.01495    0.03436    0.05897
 52 H     0.00075   -0.26413   -0.34821
 53 H    -0.00715   -0.00220    0.00626
 54 H    -0.00418   -0.00321    0.00894
 55 H     0.01001   -0.01517    0.00951
 56 H    -0.00206    0.06825    0.02292
 57 H    -0.00100    0.00103    0.00078
 58 H    -0.00769   -0.00481   -0.00063
 59 H    -0.00803   -0.00656    0.00484
 60 H    -0.00611   -0.00322    0.02687
 61 H    -0.00589   -0.02069    0.00760
 62 H    -0.00446   -0.01912    0.00170
 63 H     0.00499   -0.01017    0.04197
 64 H    -0.00972    0.00716   -0.00160
 65 O    -0.00176    0.00170   -0.02729
 66 O     0.01192    0.06443    0.05015
 67 O    -0.00020   -0.01926    0.00655
 68 O     0.01984   -0.01537    0.02062
 69 O     0.00718   -0.00928   -0.00251
 70 O     0.00903   -0.01067   -0.02859
 71 O    -0.01530    0.00723    0.00423
 72 O     0.02669   -0.07306   -0.01353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173371    1.506265   14.204788    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448101    3.721453   14.196371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733358    1.502217   14.204757    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017756    3.720934   14.196983    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314002    4.484634   16.293205    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989617    2.288504   16.408168    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730659    4.474362   16.350440    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450655    2.261586   16.342929    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731403    5.932841   14.218476    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017131    8.176707   14.190936    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298851    5.946382   14.202428    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583517    8.178602   14.191149    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586262    6.715444   16.288759    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290917    8.946757   16.293799    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017273    6.715382   16.283480    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280267    1.507975   14.221506    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580322    3.719447   14.190337    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144346    4.483669   16.264431    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586688    2.250457   16.281926    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162181    5.950341   14.189694    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445075    8.176195   14.185192    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726760    8.922986   16.271214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438864    6.703489   16.281021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159981    8.933841   16.275505    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300453    1.227057   20.077904    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189086    2.102634   19.057567    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883338    2.065797   20.854687    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050392    4.098512   19.604519    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081459    3.316135   17.529465    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798793    3.543647   20.056618    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011348    4.714381   19.043086    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535920    1.245407   20.754398    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357359    3.260626   19.997880    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436391    5.781702   20.825611    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688569    6.472630   20.950976    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816298    8.657161   20.064613    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997692    8.740225   19.024567    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603557    7.810411   20.438600    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964930    8.442493   18.999874    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664195    5.494985   20.256843    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532844    7.061644   20.539057    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514712    2.118158   19.992103    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027261    4.024268   19.380247    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089273    8.641626   19.961281    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905357    2.131860   21.036902    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020452    6.637669   21.056420    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830805    8.672205   19.996370    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300779    4.418894   19.942298    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019811    6.240213   20.824907    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:03:29  -6.38   +inf  -266.171498    2             
iter:   2  14:04:33  -7.57  -4.65  -266.171452    2             
iter:   3  14:05:38  -7.20  -4.88  -266.171433    2             
iter:   4  14:06:42  -7.63  -5.04  -266.171429    2             

Converged after 4 iterations.

Dipole moment: (35.593238, 24.686179, -0.957925) |e|*Ang

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

Kinetic:       -612.934914
Potential:     +459.677952
External:        +0.000000
XC:            -123.557154
Entropy (-ST):   -0.545508
Local:          +10.915442
--------------------------
Free energy:   -266.444183
Extrapolated:  -266.171429

Fermi level: -3.10794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38597    0.23540
  0   295     -3.28468    0.21353
  0   296     -3.24180    0.19806
  0   297     -3.13295    0.14055

  1   294     -3.50021    0.24515
  1   295     -3.38186    0.23482
  1   296     -3.33908    0.22745
  1   297     -3.22468    0.19067



Forces in eV/Ang:
  0 Cu   -0.00353    0.00605    0.04565
  1 Cu    0.00582   -0.00493    0.04692
  2 Cu   -0.00174   -0.00502    0.04037
  3 Cu    0.00041   -0.00468    0.05152
  4 Cu   -0.00429    0.00379   -0.00708
  5 Cu   -0.00013    0.02417   -0.03747
  6 Cu    0.00125   -0.00909   -0.02531
  7 Cu    0.01033    0.02358   -0.01693
  8 Cu    0.00598    0.00244    0.00300
  9 Cu   -0.00001   -0.00045   -0.00025
 10 Cu   -0.00091   -0.00147   -0.00689
 11 Cu    0.00118    0.00237   -0.00698
 12 Cu    0.00834    0.00453   -0.00786
 13 Cu    0.01321   -0.00573   -0.01991
 14 Cu    0.00246    0.02638   -0.00855
 15 Cu    0.01440    0.00694    0.01147
 16 Cu   -0.00073    0.00450    0.04711
 17 Cu    0.00530    0.00547    0.04177
 18 Cu   -0.00115    0.00535    0.04668
 19 Cu    0.00700   -0.00307    0.03959
 20 Cu   -0.00429   -0.00076   -0.01377
 21 Cu   -0.01154    0.03312   -0.02238
 22 Cu   -0.01207    0.02310   -0.00904
 23 Cu    0.00083    0.00044    0.00266
 24 Cu    0.00132    0.00313   -0.00313
 25 Cu    0.00036    0.00206   -0.00065
 26 Cu    0.00191    0.00083   -0.00253
 27 Cu    0.00143    0.00587   -0.00194
 28 Cu    0.00384    0.00082   -0.00619
 29 Cu    0.00433    0.00585   -0.00241
 30 Cu    0.00674    0.00186    0.04319
 31 Cu   -0.00472   -0.00581    0.03083
 32 Cu   -0.01751    0.03767    0.06739
 33 Cu   -0.00577    0.01788   -0.02903
 34 Cu   -0.00047    0.00132    0.00013
 35 Cu    0.00014   -0.00081   -0.00324
 36 Cu   -0.00332    0.00449   -0.00701
 37 Cu    0.01046    0.00101   -0.00597
 38 Cu    0.00397    0.01128    0.03849
 39 Cu   -0.01051   -0.00026    0.04016
 40 Cu   -0.00708    0.01268   -0.03425
 41 Cu    0.00310   -0.02554    0.01069
 42 Cu    0.01822    0.02132   -0.02764
 43 Cu   -0.00007    0.00113   -0.00180
 44 Cu   -0.00056    0.00216   -0.00318
 45 Cu    0.00049   -0.00460   -0.00890
 46 Cu   -0.00151    0.00399   -0.00438
 47 Cu    0.00408    0.00346   -0.00350
 48 H     0.00904   -0.01208   -0.00142
 49 H    -0.01005   -0.00870    0.02211
 50 H     0.01031   -0.01697    0.01850
 51 H     0.01608    0.03439    0.05875
 52 H     0.00076   -0.26402   -0.34797
 53 H    -0.00693   -0.00148    0.00575
 54 H    -0.00462   -0.00288    0.00742
 55 H     0.01105   -0.01336    0.00982
 56 H    -0.00178    0.06860    0.02282
 57 H     0.00014   -0.00152    0.00009
 58 H    -0.00590   -0.00572   -0.00062
 59 H    -0.00477   -0.00658    0.00379
 60 H    -0.00414   -0.00250    0.01607
 61 H    -0.00592   -0.02136    0.00788
 62 H    -0.00433   -0.01906    0.00265
 63 H     0.00071   -0.02121    0.03430
 64 H    -0.00271   -0.00572    0.00196
 65 O     0.00022    0.00059   -0.02334
 66 O     0.01123    0.06365    0.05086
 67 O     0.00022   -0.01953    0.00626
 68 O     0.01906   -0.01652    0.02089
 69 O     0.00569   -0.00863   -0.00201
 70 O     0.00759   -0.01212   -0.02361
 71 O    -0.01450    0.00628    0.00447
 72 O     0.02578   -0.06419   -0.01174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173369    1.506262   14.204785    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448100    3.721451   14.196371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733356    1.502215   14.204754    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017754    3.720932   14.196978    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313991    4.484626   16.293212    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989632    2.288501   16.408147    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730671    4.474358   16.350432    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450650    2.261577   16.342904    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731401    5.932842   14.218473    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017130    8.176708   14.190935    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298851    5.946381   14.202427    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583516    8.178602   14.191147    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586262    6.715442   16.288759    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290919    8.946752   16.293794    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017272    6.715381   16.283480    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280268    1.507972   14.221501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580320    3.719445   14.190335    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144342    4.483668   16.264423    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586690    2.250454   16.281923    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162180    5.950340   14.189694    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445073    8.176195   14.185191    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726757    8.922982   16.271206    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438859    6.703487   16.281020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159977    8.933836   16.275499    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300475    1.227003   20.077914    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189129    2.102618   19.057669    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883344    2.065777   20.854698    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050395    4.098498   19.604535    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081546    3.316111   17.529414    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798805    3.543611   20.056603    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011380    4.714345   19.043079    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535923    1.245368   20.754397    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357380    3.260625   19.997889    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436388    5.781667   20.825597    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688552    6.472564   20.950977    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816272    8.657139   20.064627    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997676    8.740198   19.024690    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603567    7.810372   20.438604    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964926    8.442451   18.999869    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664256    5.495050   20.256930    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532779    7.061728   20.539020    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514654    2.118181   19.991967    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027300    4.024271   19.380252    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089280    8.641572   19.961307    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905402    2.131861   21.036912    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020412    6.637564   21.056418    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830869    8.672189   19.996223    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300812    4.418873   19.942249    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019849    6.239850   20.824857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:08:27  -5.85   +inf  -266.172575    2             
iter:   2  14:09:31  -5.48  -3.73  -266.172144    2             
iter:   3  14:10:36  -6.39  -3.81  -266.171480    2             
iter:   4  14:11:40  -7.64  -5.06  -266.171473    2             

Converged after 4 iterations.

Dipole moment: (35.590950, 24.685710, -0.958222) |e|*Ang

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

Kinetic:       -612.927227
Potential:     +459.673511
External:        +0.000000
XC:            -123.560559
Entropy (-ST):   -0.545506
Local:          +10.915556
--------------------------
Free energy:   -266.444226
Extrapolated:  -266.171473

Fermi level: -3.10771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38571    0.23540
  0   295     -3.28444    0.21353
  0   296     -3.24157    0.19806
  0   297     -3.13273    0.14056

  1   294     -3.49997    0.24515
  1   295     -3.38163    0.23482
  1   296     -3.33885    0.22745
  1   297     -3.22449    0.19069



Forces in eV/Ang:
  0 Cu   -0.00366    0.00615    0.04698
  1 Cu    0.00579   -0.00492    0.04823
  2 Cu   -0.00171   -0.00499    0.04161
  3 Cu    0.00036   -0.00468    0.05279
  4 Cu   -0.00432    0.00380   -0.00654
  5 Cu   -0.00014    0.02413   -0.03692
  6 Cu    0.00125   -0.00910   -0.02471
  7 Cu    0.01036    0.02353   -0.01627
  8 Cu    0.00590    0.00250    0.00337
  9 Cu   -0.00007   -0.00037    0.00023
 10 Cu   -0.00089   -0.00157   -0.00645
 11 Cu    0.00114    0.00251   -0.00661
 12 Cu    0.00855    0.00470   -0.00758
 13 Cu    0.01312   -0.00606   -0.01983
 14 Cu    0.00202    0.02670   -0.00799
 15 Cu    0.01415    0.00700    0.01213
 16 Cu   -0.00066    0.00444    0.04850
 17 Cu    0.00547    0.00549    0.04309
 18 Cu   -0.00127    0.00529    0.04802
 19 Cu    0.00697   -0.00305    0.04105
 20 Cu   -0.00427   -0.00076   -0.01307
 21 Cu   -0.01156    0.03315   -0.02168
 22 Cu   -0.01203    0.02311   -0.00846
 23 Cu    0.00093    0.00059    0.00290
 24 Cu    0.00132    0.00298   -0.00264
 25 Cu    0.00025    0.00218   -0.00045
 26 Cu    0.00168    0.00083   -0.00223
 27 Cu    0.00122    0.00578   -0.00148
 28 Cu    0.00367    0.00071   -0.00581
 29 Cu    0.00427    0.00596   -0.00196
 30 Cu    0.00683    0.00197    0.04456
 31 Cu   -0.00463   -0.00582    0.03216
 32 Cu   -0.01754    0.03761    0.06789
 33 Cu   -0.00576    0.01792   -0.02850
 34 Cu   -0.00037    0.00114    0.00042
 35 Cu    0.00029   -0.00079   -0.00282
 36 Cu   -0.00307    0.00427   -0.00639
 37 Cu    0.01079    0.00107   -0.00574
 38 Cu    0.00403    0.01124    0.03980
 39 Cu   -0.01065   -0.00027    0.04148
 40 Cu   -0.00710    0.01266   -0.03366
 41 Cu    0.00311   -0.02557    0.01131
 42 Cu    0.01821    0.02131   -0.02702
 43 Cu   -0.00007    0.00099   -0.00147
 44 Cu   -0.00032    0.00206   -0.00278
 45 Cu    0.00064   -0.00452   -0.00867
 46 Cu   -0.00122    0.00383   -0.00388
 47 Cu    0.00413    0.00368   -0.00286
 48 H     0.00710   -0.00876   -0.00200
 49 H    -0.01366   -0.00900    0.01155
 50 H     0.01167   -0.01711    0.01823
 51 H     0.01753    0.03423    0.05823
 52 H     0.00065   -0.26388   -0.34772
 53 H    -0.00639   -0.00062    0.00541
 54 H    -0.00502   -0.00247    0.00566
 55 H     0.01201   -0.01133    0.01049
 56 H    -0.00190    0.06892    0.02242
 57 H     0.00145   -0.00428   -0.00067
 58 H    -0.00420   -0.00605   -0.00050
 59 H    -0.00153   -0.00670    0.00338
 60 H    -0.00210   -0.00177    0.00390
 61 H    -0.00605   -0.02192    0.00821
 62 H    -0.00417   -0.01887    0.00382
 63 H    -0.00464   -0.03275    0.02541
 64 H     0.00543   -0.01950    0.00666
 65 O     0.00709   -0.00363   -0.01102
 66 O     0.00902    0.06205    0.04928
 67 O     0.00055   -0.01888    0.00505
 68 O     0.01605   -0.01924    0.02078
 69 O     0.00187   -0.00542   -0.00129
 70 O     0.00167   -0.01418   -0.00870
 71 O    -0.01414    0.00439    0.00624
 72 O     0.02295   -0.03479   -0.00655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173365    1.506259   14.204782    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448098    3.721448   14.196371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733354    1.502213   14.204750    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017752    3.720929   14.196972    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313978    4.484617   16.293222    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989649    2.288498   16.408121    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730686    4.474354   16.350422    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450644    2.261565   16.342874    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731399    5.932842   14.218471    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017130    8.176709   14.190933    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298851    5.946380   14.202427    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583515    8.178602   14.191145    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586261    6.715440   16.288760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290921    8.946747   16.293790    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017272    6.715381   16.283479    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280268    1.507968   14.221494    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580319    3.719442   14.190332    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144337    4.483667   16.264416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586692    2.250451   16.281920    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162178    5.950339   14.189693    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445071    8.176196   14.185189    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726753    8.922976   16.271197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438854    6.703485   16.281020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159973    8.933830   16.275494    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300497    1.226947   20.077923    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189170    2.102598   19.057762    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883354    2.065752   20.854710    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050402    4.098480   19.604554    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081652    3.316083   17.529352    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798821    3.543570   20.056584    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011417    4.714303   19.043065    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535930    1.245328   20.754397    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357406    3.260625   19.997900    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436387    5.781615   20.825579    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688536    6.472482   20.950978    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816250    8.657111   20.064642    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997662    8.740168   19.024804    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603579    7.810324   20.438609    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964920    8.442401   18.999866    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664314    5.495095   20.257010    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532723    7.061788   20.538988    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514600    2.118200   19.991832    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027342    4.024271   19.380256    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089290    8.641508   19.961337    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905449    2.131855   21.036923    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020372    6.637444   21.056418    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830934    8.672164   19.996082    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300853    4.418842   19.942193    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019890    6.239481   20.824810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:14:30  -6.89   +inf  -266.171552    2             
iter:   2  14:15:35  -6.88  -4.42  -266.171551    2             
iter:   3  14:16:39  -7.78  -4.47  -266.171511    2             

Converged after 3 iterations.

Dipole moment: (35.588352, 24.685000, -0.957896) |e|*Ang

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

Kinetic:       -612.897930
Potential:     +459.649531
External:        +0.000000
XC:            -123.565800
Entropy (-ST):   -0.545491
Local:          +10.915433
--------------------------
Free energy:   -266.444257
Extrapolated:  -266.171511

Fermi level: -3.10744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38537    0.23539
  0   295     -3.28417    0.21353
  0   296     -3.24132    0.19807
  0   297     -3.13246    0.14055

  1   294     -3.49970    0.24515
  1   295     -3.38134    0.23482
  1   296     -3.33856    0.22745
  1   297     -3.22424    0.19070



Forces in eV/Ang:
  0 Cu   -0.00342    0.00599    0.04671
  1 Cu    0.00585   -0.00492    0.04800
  2 Cu   -0.00176   -0.00505    0.04149
  3 Cu    0.00047   -0.00466    0.05264
  4 Cu   -0.00428    0.00375   -0.00591
  5 Cu   -0.00015    0.02419   -0.03623
  6 Cu    0.00118   -0.00909   -0.02423
  7 Cu    0.01028    0.02363   -0.01590
  8 Cu    0.00601    0.00229    0.00301
  9 Cu    0.00018   -0.00050   -0.00028
 10 Cu   -0.00089   -0.00132   -0.00680
 11 Cu    0.00118    0.00222   -0.00662
 12 Cu    0.00834    0.00443   -0.00794
 13 Cu    0.01340   -0.00582   -0.02017
 14 Cu    0.00262    0.02646   -0.00877
 15 Cu    0.01462    0.00673    0.01115
 16 Cu   -0.00081    0.00459    0.04810
 17 Cu    0.00515    0.00544    0.04278
 18 Cu   -0.00103    0.00545    0.04772
 19 Cu    0.00705   -0.00309    0.04048
 20 Cu   -0.00426   -0.00076   -0.01289
 21 Cu   -0.01153    0.03304   -0.02144
 22 Cu   -0.01211    0.02305   -0.00807
 23 Cu    0.00076    0.00034    0.00275
 24 Cu    0.00129    0.00326   -0.00289
 25 Cu    0.00047    0.00191   -0.00048
 26 Cu    0.00218    0.00085   -0.00228
 27 Cu    0.00153    0.00591   -0.00202
 28 Cu    0.00396    0.00101   -0.00616
 29 Cu    0.00441    0.00577   -0.00244
 30 Cu    0.00663    0.00180    0.04421
 31 Cu   -0.00481   -0.00577    0.03195
 32 Cu   -0.01745    0.03767    0.06846
 33 Cu   -0.00574    0.01782   -0.02788
 34 Cu   -0.00046    0.00145    0.00032
 35 Cu   -0.00001   -0.00086   -0.00305
 36 Cu   -0.00351    0.00467   -0.00719
 37 Cu    0.01000    0.00097   -0.00613
 38 Cu    0.00392    0.01135    0.03959
 39 Cu   -0.01040   -0.00027    0.04124
 40 Cu   -0.00708    0.01275   -0.03309
 41 Cu    0.00307   -0.02551    0.01157
 42 Cu    0.01825    0.02125   -0.02658
 43 Cu   -0.00008    0.00129   -0.00157
 44 Cu   -0.00079    0.00223   -0.00296
 45 Cu    0.00046   -0.00445   -0.00906
 46 Cu   -0.00167    0.00418   -0.00455
 47 Cu    0.00403    0.00327   -0.00366
 48 H     0.00489   -0.00519   -0.00282
 49 H    -0.01712   -0.00918    0.00181
 50 H     0.01311   -0.01711    0.01777
 51 H     0.01873    0.03420    0.05793
 52 H     0.00092   -0.26386   -0.34761
 53 H    -0.00606    0.00017    0.00498
 54 H    -0.00552   -0.00210    0.00402
 55 H     0.01301   -0.00953    0.01089
 56 H    -0.00167    0.06914    0.02226
 57 H     0.00257   -0.00691   -0.00142
 58 H    -0.00240   -0.00676   -0.00046
 59 H     0.00193   -0.00681    0.00263
 60 H    -0.00023   -0.00106   -0.00724
 61 H    -0.00617   -0.02268    0.00852
 62 H    -0.00401   -0.01877    0.00485
 63 H    -0.00955   -0.04412    0.01692
 64 H     0.01303   -0.03276    0.01083
 65 O     0.01191   -0.00646   -0.00131
 66 O     0.00802    0.06144    0.05064
 67 O     0.00090   -0.01916    0.00359
 68 O     0.01429   -0.02101    0.02064
 69 O    -0.00112   -0.00353   -0.00076
 70 O    -0.00275   -0.01566    0.00245
 71 O    -0.01373    0.00295    0.00753
 72 O     0.02077   -0.01274   -0.00253

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173361    1.506255   14.204777    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448096    3.721444   14.196371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733351    1.502210   14.204745    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017750    3.720926   14.196965    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313960    4.484604   16.293235    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989671    2.288493   16.408087    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730705    4.474348   16.350409    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450635    2.261550   16.342835    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731396    5.932842   14.218467    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017129    8.176710   14.190930    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298851    5.946379   14.202427    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583514    8.178602   14.191143    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586260    6.715437   16.288761    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290923    8.946741   16.293784    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017272    6.715381   16.283479    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280268    1.507963   14.221486    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580316    3.719438   14.190329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144330    4.483665   16.264406    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586695    2.250446   16.281916    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162177    5.950337   14.189692    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445068    8.176198   14.185188    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726748    8.922970   16.271185    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438847    6.703482   16.281019    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159967    8.933823   16.275487    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300516    1.226890   20.077932    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189210    2.102572   19.057842    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883374    2.065720   20.854724    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050417    4.098457   19.604576    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081789    3.316046   17.529274    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798843    3.543520   20.056559    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011463    4.714249   19.043041    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535944    1.245284   20.754399    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357440    3.260625   19.997913    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436392    5.781537   20.825551    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688524    6.472374   20.950979    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816236    8.657075   20.064658    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997653    8.740132   19.024903    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603594    7.810258   20.438617    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964914    8.442336   18.999865    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664369    5.495106   20.257078    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532683    7.061811   20.538965    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514550    2.118211   19.991697    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027390    4.024266   19.380262    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089304    8.641425   19.961370    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905501    2.131840   21.036938    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020334    6.637298   21.056420    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830998    8.672124   19.995947    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300907    4.418797   19.942126    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019933    6.239097   20.824767    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:29  -6.38   +inf  -266.171543    2             
iter:   2  14:20:33  -7.38  -4.65  -266.171522    2             
iter:   3  14:21:38  -7.61  -4.81  -266.171525    2             

Converged after 3 iterations.

Dipole moment: (35.586524, 24.684372, -0.958138) |e|*Ang

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

Kinetic:       -612.911266
Potential:     +459.664569
External:        +0.000000
XC:            -123.566991
Entropy (-ST):   -0.545522
Local:          +10.914925
--------------------------
Free energy:   -266.444286
Extrapolated:  -266.171525

Fermi level: -3.10741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38548    0.23541
  0   295     -3.28413    0.21353
  0   296     -3.24123    0.19805
  0   297     -3.13245    0.14056

  1   294     -3.49965    0.24515
  1   295     -3.38135    0.23483
  1   296     -3.33858    0.22746
  1   297     -3.22419    0.19069



Forces in eV/Ang:
  0 Cu   -0.00404    0.00641    0.04792
  1 Cu    0.00566   -0.00488    0.04912
  2 Cu   -0.00164   -0.00494    0.04235
  3 Cu    0.00024   -0.00472    0.05348
  4 Cu   -0.00438    0.00391   -0.00711
  5 Cu   -0.00010    0.02399   -0.03761
  6 Cu    0.00135   -0.00912   -0.02508
  7 Cu    0.01047    0.02337   -0.01641
  8 Cu    0.00570    0.00291    0.00365
  9 Cu   -0.00045   -0.00017    0.00066
 10 Cu   -0.00088   -0.00192   -0.00629
 11 Cu    0.00110    0.00300   -0.00685
 12 Cu    0.00913    0.00517   -0.00691
 13 Cu    0.01265   -0.00653   -0.01910
 14 Cu    0.00104    0.02711   -0.00702
 15 Cu    0.01350    0.00738    0.01357
 16 Cu   -0.00043    0.00421    0.04965
 17 Cu    0.00603    0.00556    0.04419
 18 Cu   -0.00169    0.00505    0.04908
 19 Cu    0.00685   -0.00301    0.04242
 20 Cu   -0.00429   -0.00077   -0.01290
 21 Cu   -0.01162    0.03335   -0.02163
 22 Cu   -0.01189    0.02320   -0.00871
 23 Cu    0.00126    0.00095    0.00299
 24 Cu    0.00137    0.00249   -0.00247
 25 Cu   -0.00013    0.00253   -0.00045
 26 Cu    0.00084    0.00080   -0.00241
 27 Cu    0.00057    0.00556   -0.00070
 28 Cu    0.00324    0.00034   -0.00523
 29 Cu    0.00408    0.00623   -0.00124
 30 Cu    0.00714    0.00227    0.04564
 31 Cu   -0.00440   -0.00588    0.03308
 32 Cu   -0.01770    0.03751    0.06742
 33 Cu   -0.00580    0.01811   -0.02904
 34 Cu   -0.00015    0.00071    0.00036
 35 Cu    0.00073   -0.00074   -0.00262
 36 Cu   -0.00252    0.00360   -0.00517
 37 Cu    0.01194    0.00122   -0.00495
 38 Cu    0.00420    0.01115    0.04074
 39 Cu   -0.01108   -0.00030    0.04253
 40 Cu   -0.00712    0.01246   -0.03422
 41 Cu    0.00313   -0.02568    0.01134
 42 Cu    0.01811    0.02141   -0.02738
 43 Cu   -0.00003    0.00055   -0.00177
 44 Cu    0.00047    0.00182   -0.00288
 45 Cu    0.00104   -0.00467   -0.00788
 46 Cu   -0.00037    0.00340   -0.00290
 47 Cu    0.00427    0.00437   -0.00167
 48 H     0.00335   -0.00251   -0.00326
 49 H    -0.02040   -0.00960   -0.00817
 50 H     0.01397   -0.01730    0.01767
 51 H     0.02028    0.03400    0.05736
 52 H     0.00047   -0.26355   -0.34722
 53 H    -0.00537    0.00103    0.00464
 54 H    -0.00577   -0.00182    0.00235
 55 H     0.01392   -0.00764    0.01162
 56 H    -0.00186    0.06950    0.02186
 57 H     0.00371   -0.00941   -0.00207
 58 H    -0.00092   -0.00716   -0.00030
 59 H     0.00449   -0.00700    0.00237
 60 H     0.00147   -0.00047   -0.01820
 61 H    -0.00614   -0.02309    0.00883
 62 H    -0.00376   -0.01854    0.00641
 63 H    -0.01455   -0.05465    0.00871
 64 H     0.02052   -0.04535    0.01529
 65 O     0.01916   -0.01134    0.01122
 66 O     0.00571    0.06018    0.04861
 67 O     0.00137   -0.01838    0.00269
 68 O     0.01133   -0.02383    0.02087
 69 O    -0.00501   -0.00047    0.00024
 70 O    -0.00923   -0.01760    0.01710
 71 O    -0.01329    0.00074    0.00947
 72 O     0.01799    0.01804    0.00327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173356    1.506250   14.204772    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448093    3.721439   14.196371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733348    1.502206   14.204739    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017747    3.720923   14.196955    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313940    4.484590   16.293253    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989698    2.288486   16.408047    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730726    4.474342   16.350395    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450624    2.261532   16.342790    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731394    5.932843   14.218463    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017129    8.176710   14.190928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298850    5.946378   14.202426    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583511    8.178601   14.191139    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586258    6.715433   16.288764    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290924    8.946732   16.293778    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017271    6.715381   16.283481    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280269    1.507955   14.221476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580314    3.719433   14.190325    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144322    4.483662   16.264396    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586702    2.250441   16.281913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162175    5.950335   14.189691    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445065    8.176199   14.185186    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726744    8.922961   16.271172    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438840    6.703478   16.281020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159960    8.933815   16.275481    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300530    1.226833   20.077940    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189242    2.102537   19.057892    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883406    2.065680   20.854740    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050442    4.098428   19.604601    ( 0.0000,  0.0000,  0.0000)
  52 H      4.081959    3.316001   17.529176    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798873    3.543462   20.056524    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011519    4.714184   19.043002    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535965    1.245238   20.754405    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357483    3.260627   19.997927    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436405    5.781427   20.825513    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688517    6.472237   20.950981    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816234    8.657030   20.064676    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997651    8.740091   19.024971    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603612    7.810173   20.438628    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964907    8.442256   18.999871    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664412    5.495063   20.257121    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532671    7.061773   20.538958    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514518    2.118208   19.991581    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027443    4.024254   19.380265    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089323    8.641324   19.961407    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905553    2.131809   21.036957    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020304    6.637129   21.056427    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831053    8.672066   19.995843    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300977    4.418732   19.942050    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019974    6.238744   20.824735    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:24:28  -5.49   +inf  -266.172765    2             
iter:   2  14:25:33  -5.52  -3.78  -266.172366    2             
iter:   3  14:26:37  -6.34  -3.82  -266.171660    2             
iter:   4  14:27:42  -6.64  -4.76  -266.171575    2             
iter:   5  14:28:46  -7.13  -4.98  -266.171562    2             
iter:   6  14:29:50  -8.18  -5.16  -266.171559    2             

Converged after 6 iterations.

Dipole moment: (35.584552, 24.682978, -0.957587) |e|*Ang

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

Kinetic:       -612.878534
Potential:     +459.637244
External:        +0.000000
XC:            -123.571380
Entropy (-ST):   -0.545505
Local:          +10.913864
--------------------------
Free energy:   -266.444312
Extrapolated:  -266.171559

Fermi level: -3.10718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38514    0.23539
  0   295     -3.28389    0.21352
  0   296     -3.24103    0.19806
  0   297     -3.13220    0.14056

  1   294     -3.49943    0.24515
  1   295     -3.38108    0.23482
  1   296     -3.33831    0.22745
  1   297     -3.22396    0.19069



Forces in eV/Ang:
  0 Cu   -0.00366    0.00614    0.04725
  1 Cu    0.00577   -0.00488    0.04850
  2 Cu   -0.00171   -0.00504    0.04190
  3 Cu    0.00040   -0.00466    0.05304
  4 Cu   -0.00434    0.00384   -0.00661
  5 Cu   -0.00012    0.02410   -0.03703
  6 Cu    0.00128   -0.00910   -0.02476
  7 Cu    0.01036    0.02351   -0.01632
  8 Cu    0.00586    0.00257    0.00295
  9 Cu   -0.00009   -0.00029   -0.00025
 10 Cu   -0.00083   -0.00158   -0.00696
 11 Cu    0.00127    0.00262   -0.00710
 12 Cu    0.00902    0.00481   -0.00779
 13 Cu    0.01309   -0.00643   -0.01991
 14 Cu    0.00173    0.02669   -0.00818
 15 Cu    0.01425    0.00700    0.01235
 16 Cu   -0.00065    0.00444    0.04880
 17 Cu    0.00553    0.00545    0.04342
 18 Cu   -0.00130    0.00530    0.04832
 19 Cu    0.00695   -0.00307    0.04134
 20 Cu   -0.00429   -0.00080   -0.01300
 21 Cu   -0.01158    0.03318   -0.02167
 22 Cu   -0.01202    0.02311   -0.00844
 23 Cu    0.00101    0.00059    0.00261
 24 Cu    0.00135    0.00288   -0.00301
 25 Cu    0.00020    0.00211   -0.00064
 26 Cu    0.00162    0.00074   -0.00260
 27 Cu    0.00103    0.00573   -0.00150
 28 Cu    0.00363    0.00082   -0.00575
 29 Cu    0.00432    0.00602   -0.00206
 30 Cu    0.00683    0.00198    0.04486
 31 Cu   -0.00467   -0.00580    0.03245
 32 Cu   -0.01758    0.03761    0.06785
 33 Cu   -0.00578    0.01798   -0.02855
 34 Cu   -0.00033    0.00121    0.00016
 35 Cu    0.00018   -0.00074   -0.00308
 36 Cu   -0.00319    0.00415   -0.00653
 37 Cu    0.01079    0.00105   -0.00596
 38 Cu    0.00404    0.01129    0.04010
 39 Cu   -0.01067   -0.00031    0.04180
 40 Cu   -0.00708    0.01259   -0.03370
 41 Cu    0.00310   -0.02560    0.01136
 42 Cu    0.01819    0.02132   -0.02705
 43 Cu   -0.00010    0.00098   -0.00193
 44 Cu   -0.00029    0.00200   -0.00323
 45 Cu    0.00077   -0.00450   -0.00872
 46 Cu   -0.00105    0.00386   -0.00394
 47 Cu    0.00411    0.00376   -0.00262
 48 H     0.00179    0.00025   -0.00356
 49 H    -0.02287   -0.00998   -0.01550
 50 H     0.01478   -0.01740    0.01738
 51 H     0.02125    0.03394    0.05696
 52 H     0.00055   -0.26351   -0.34699
 53 H    -0.00510    0.00170    0.00452
 54 H    -0.00631   -0.00141    0.00115
 55 H     0.01445   -0.00657    0.01194
 56 H    -0.00181    0.06940    0.02170
 57 H     0.00444   -0.01107   -0.00255
 58 H     0.00029   -0.00721   -0.00025
 59 H     0.00705   -0.00709    0.00217
 60 H     0.00250    0.00005   -0.02594
 61 H    -0.00643   -0.02369    0.00919
 62 H    -0.00360   -0.01823    0.00738
 63 H    -0.01865   -0.06256    0.00198
 64 H     0.02640   -0.05469    0.01889
 65 O     0.02620   -0.01541    0.02526
 66 O     0.00383    0.06019    0.05056
 67 O     0.00089   -0.01784    0.00001
 68 O     0.00889   -0.02552    0.01988
 69 O    -0.00831    0.00307    0.00031
 70 O    -0.01561   -0.01798    0.03193
 71 O    -0.01430   -0.00033    0.01227
 72 O     0.01492    0.04902    0.00851

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      H           |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.173349    1.506245   14.204765    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448088    3.721434   14.196371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733344    1.502201   14.204731    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017743    3.720920   14.196942    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313916    4.484573   16.293274    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989731    2.288476   16.407999    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730752    4.474335   16.350379    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450609    2.261510   16.342736    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731391    5.932845   14.218457    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017128    8.176711   14.190924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298849    5.946376   14.202425    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583506    8.178601   14.191135    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586254    6.715429   16.288769    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290926    8.946721   16.293771    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017269    6.715382   16.283483    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280270    1.507947   14.221463    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580312    3.719427   14.190320    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144313    4.483657   16.264385    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586710    2.250434   16.281910    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162173    5.950331   14.189688    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445062    8.176200   14.185183    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726738    8.922951   16.271156    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438833    6.703473   16.281021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159951    8.933806   16.275474    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300537    1.226783   20.077946    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189262    2.102493   19.057897    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883451    2.065630   20.854758    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050480    4.098392   19.604629    ( 0.0000,  0.0000,  0.0000)
  52 H      4.082166    3.315947   17.529060    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798912    3.543397   20.056481    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011585    4.714107   19.042946    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535996    1.245193   20.754415    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357535    3.260631   19.997943    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436426    5.781278   20.825464    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688517    6.472068   20.950984    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816249    8.656974   20.064695    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997659    8.740045   19.024990    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603634    7.810067   20.438644    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964900    8.442161   18.999884    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664436    5.494951   20.257125    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532699    7.061655   20.538974    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514514    2.118181   19.991510    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027496    4.024234   19.380271    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089347    8.641204   19.961443    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905603    2.131759   21.036978    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020287    6.636940   21.056438    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831086    8.671987   19.995796    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301062    4.418644   19.941969    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020009    6.238479   20.824727    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:31:36  -6.68   +inf  -266.171661    2             
iter:   2  14:32:41  -7.50  -4.76  -266.171636    2             
iter:   3  14:33:45  -8.18  -4.80  -266.171632    2             

Converged after 3 iterations.

Dipole moment: (35.583392, 24.681183, -0.957368) |e|*Ang

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

Kinetic:       -612.934636
Potential:     +459.689584
External:        +0.000000
XC:            -123.566579
Entropy (-ST):   -0.545491
Local:          +10.912746
--------------------------
Free energy:   -266.444377
Extrapolated:  -266.171632

Fermi level: -3.10737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38540    0.23540
  0   295     -3.28412    0.21353
  0   296     -3.24122    0.19806
  0   297     -3.13240    0.14056

  1   294     -3.49963    0.24515
  1   295     -3.38131    0.23483
  1   296     -3.33850    0.22745
  1   297     -3.22418    0.19070



Forces in eV/Ang:
  0 Cu   -0.00331    0.00591    0.04534
  1 Cu    0.00591   -0.00500    0.04666
  2 Cu   -0.00178   -0.00499    0.04010
  3 Cu    0.00044   -0.00473    0.05128
  4 Cu   -0.00431    0.00362   -0.00591
  5 Cu   -0.00020    0.02425   -0.03621
  6 Cu    0.00113   -0.00915   -0.02429
  7 Cu    0.01020    0.02368   -0.01601
  8 Cu    0.00617    0.00203    0.00339
  9 Cu    0.00053   -0.00052    0.00031
 10 Cu   -0.00083   -0.00113   -0.00616
 11 Cu    0.00109    0.00194   -0.00566
 12 Cu    0.00810    0.00449   -0.00847
 13 Cu    0.01291   -0.00556   -0.02075
 14 Cu    0.00264    0.02619   -0.00883
 15 Cu    0.01529    0.00676    0.01059
 16 Cu   -0.00088    0.00468    0.04661
 17 Cu    0.00488    0.00550    0.04126
 18 Cu   -0.00086    0.00552    0.04626
 19 Cu    0.00713   -0.00306    0.03884
 20 Cu   -0.00424   -0.00068   -0.01320
 21 Cu   -0.01150    0.03297   -0.02166
 22 Cu   -0.01221    0.02302   -0.00819
 23 Cu    0.00054    0.00018    0.00355
 24 Cu    0.00118    0.00349   -0.00235
 25 Cu    0.00065    0.00173    0.00027
 26 Cu    0.00265    0.00083   -0.00157
 27 Cu    0.00189    0.00593   -0.00228
 28 Cu    0.00418    0.00103   -0.00679
 29 Cu    0.00432    0.00551   -0.00282
 30 Cu    0.00655    0.00168    0.04276
 31 Cu   -0.00484   -0.00581    0.03060
 32 Cu   -0.01734    0.03766    0.06829
 33 Cu   -0.00568    0.01763   -0.02790
 34 Cu   -0.00055    0.00162    0.00097
 35 Cu   -0.00022   -0.00089   -0.00240
 36 Cu   -0.00330    0.00503   -0.00768
 37 Cu    0.00960    0.00093   -0.00722
 38 Cu    0.00383    0.01132    0.03812
 39 Cu   -0.01021   -0.00016    0.03978
 40 Cu   -0.00711    0.01295   -0.03306
 41 Cu    0.00307   -0.02537    0.01140
 42 Cu    0.01830    0.02117   -0.02651
 43 Cu   -0.00001    0.00160   -0.00075
 44 Cu   -0.00112    0.00228   -0.00229
 45 Cu    0.00021   -0.00426   -0.00992
 46 Cu   -0.00188    0.00415   -0.00484
 47 Cu    0.00416    0.00289   -0.00410
 48 H     0.00114    0.00114   -0.00378
 49 H    -0.02404   -0.01033   -0.01898
 50 H     0.01481   -0.01766    0.01747
 51 H     0.02210    0.03383    0.05683
 52 H     0.00119   -0.26352   -0.34721
 53 H    -0.00461    0.00182    0.00416
 54 H    -0.00608   -0.00168    0.00046
 55 H     0.01498   -0.00613    0.01228
 56 H    -0.00165    0.06958    0.02161
 57 H     0.00454   -0.01221   -0.00277
 58 H     0.00088   -0.00816   -0.00010
 59 H     0.00765   -0.00756    0.00210
 60 H     0.00290   -0.00006   -0.02904
 61 H    -0.00613   -0.02408    0.00924
 62 H    -0.00338   -0.01856    0.00852
 63 H    -0.02032   -0.06676   -0.00091
 64 H     0.02893   -0.05928    0.02048
 65 O     0.02846   -0.01759    0.02941
 66 O     0.00380    0.06030    0.05107
 67 O     0.00200   -0.01958   -0.00044
 68 O     0.00837   -0.02718    0.02089
 69 O    -0.01063    0.00235    0.00127
 70 O    -0.01805   -0.01997    0.03649
 71 O    -0.01212   -0.00255    0.01181
 72 O     0.01397    0.06075    0.01132

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      H           |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
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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     1.173342    1.506238   14.204758    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448085    3.721427   14.196372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733339    1.502196   14.204723    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017739    3.720915   14.196929    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313887    4.484553   16.293299    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989770    2.288466   16.407940    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730783    4.474325   16.350358    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450594    2.261483   16.342669    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731386    5.932846   14.218452    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017127    8.176712   14.190921    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298848    5.946374   14.202426    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583503    8.178601   14.191130    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586251    6.715423   16.288773    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290929    8.946709   16.293762    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017268    6.715381   16.283484    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280271    1.507937   14.221449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580308    3.719420   14.190316    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144301    4.483653   16.264369    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586717    2.250426   16.281904    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162170    5.950328   14.189686    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445058    8.176202   14.185181    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726731    8.922939   16.271135    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438823    6.703467   16.281022    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159941    8.933794   16.275464    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300534    1.226741   20.077950    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189267    2.102439   19.057848    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883512    2.065569   20.854778    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050534    4.098347   19.604660    ( 0.0000,  0.0000,  0.0000)
  52 H      4.082414    3.315883   17.528920    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798962    3.543322   20.056427    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011661    4.714017   19.042869    ( 0.0000,  0.0000,  0.0000)
  55 H      4.536040    1.245148   20.754430    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357597    3.260636   19.997960    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436458    5.781085   20.825400    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688527    6.471862   20.950989    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816284    8.656906   20.064715    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997678    8.739993   19.024950    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603659    7.809936   20.438665    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964892    8.442046   18.999907    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664435    5.494751   20.257080    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532777    7.061438   20.539019    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514549    2.118124   19.991496    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027551    4.024206   19.380279    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089379    8.641058   19.961478    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905648    2.131684   21.037004    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020290    6.636729   21.056456    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831091    8.671882   19.995823    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301169    4.418525   19.941881    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020035    6.238332   20.824748    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:37:40  -5.70   +inf  -266.171970    2             
iter:   2  14:38:45  -6.94  -4.41  -266.171800    2             
iter:   3  14:39:49  -6.68  -4.66  -266.171741    2             
iter:   4  14:40:53  -6.97  -4.74  -266.171722    2             
iter:   5  14:41:58  -7.88  -5.26  -266.171728    2             

Converged after 5 iterations.

Dipole moment: (35.583823, 24.679427, -0.957674) |e|*Ang

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

Kinetic:       -612.873435
Potential:     +459.634971
External:        +0.000000
XC:            -123.572189
Entropy (-ST):   -0.545500
Local:          +10.911675
--------------------------
Free energy:   -266.444478
Extrapolated:  -266.171728

Fermi level: -3.10730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38527    0.23539
  0   295     -3.28401    0.21352
  0   296     -3.24115    0.19806
  0   297     -3.13232    0.14056

  1   294     -3.49958    0.24515
  1   295     -3.38121    0.23482
  1   296     -3.33842    0.22745
  1   297     -3.22410    0.19069



Forces in eV/Ang:
  0 Cu   -0.00357    0.00604    0.04690
  1 Cu    0.00580   -0.00488    0.04814
  2 Cu   -0.00172   -0.00509    0.04158
  3 Cu    0.00045   -0.00464    0.05274
  4 Cu   -0.00433    0.00386   -0.00657
  5 Cu   -0.00012    0.02408   -0.03693
  6 Cu    0.00123   -0.00905   -0.02473
  7 Cu    0.01032    0.02352   -0.01634
  8 Cu    0.00591    0.00246    0.00312
  9 Cu    0.00004   -0.00012   -0.00007
 10 Cu   -0.00076   -0.00151   -0.00678
 11 Cu    0.00136    0.00264   -0.00693
 12 Cu    0.00932    0.00507   -0.00836
 13 Cu    0.01279   -0.00677   -0.02016
 14 Cu    0.00134    0.02663   -0.00828
 15 Cu    0.01453    0.00701    0.01235
 16 Cu   -0.00072    0.00452    0.04841
 17 Cu    0.00537    0.00544    0.04305
 18 Cu   -0.00118    0.00539    0.04797
 19 Cu    0.00698   -0.00310    0.04085
 20 Cu   -0.00429   -0.00086   -0.01302
 21 Cu   -0.01155    0.03317   -0.02166
 22 Cu   -0.01208    0.02312   -0.00834
 23 Cu    0.00092    0.00049    0.00296
 24 Cu    0.00132    0.00288   -0.00275
 25 Cu    0.00033    0.00194   -0.00025
 26 Cu    0.00188    0.00056   -0.00228
 27 Cu    0.00118    0.00568   -0.00167
 28 Cu    0.00371    0.00081   -0.00584
 29 Cu    0.00431    0.00602   -0.00229
 30 Cu    0.00675    0.00187    0.04446
 31 Cu   -0.00475   -0.00577    0.03211
 32 Cu   -0.01754    0.03758    0.06787
 33 Cu   -0.00577    0.01799   -0.02842
 34 Cu   -0.00036    0.00135    0.00049
 35 Cu   -0.00002   -0.00058   -0.00274
 36 Cu   -0.00309    0.00432   -0.00685
 37 Cu    0.01070    0.00099   -0.00649
 38 Cu    0.00399    0.01137    0.03972
 39 Cu   -0.01055   -0.00030    0.04141
 40 Cu   -0.00709    0.01257   -0.03360
 41 Cu    0.00308   -0.02561    0.01138
 42 Cu    0.01822    0.02131   -0.02694
 43 Cu   -0.00011    0.00113   -0.00159
 44 Cu   -0.00049    0.00187   -0.00297
 45 Cu    0.00070   -0.00442   -0.00870
 46 Cu   -0.00116    0.00382   -0.00412
 47 Cu    0.00419    0.00356   -0.00255
 48 H     0.00160    0.00057   -0.00342
 49 H    -0.02331   -0.01069   -0.01755
 50 H     0.01415   -0.01788    0.01759
 51 H     0.02207    0.03373    0.05656
 52 H     0.00066   -0.26324   -0.34681
 53 H    -0.00457    0.00159    0.00431
 54 H    -0.00608   -0.00171    0.00055
 55 H     0.01457   -0.00708    0.01210
 56 H    -0.00169    0.06897    0.02171
 57 H     0.00412   -0.01141   -0.00255
 58 H     0.00053   -0.00779   -0.00009
 59 H     0.00698   -0.00767    0.00248
 60 H     0.00211   -0.00027   -0.02616
 61 H    -0.00637   -0.02424    0.00939
 62 H    -0.00332   -0.01839    0.00887
 63 H    -0.01983   -0.06423    0.00020
 64 H     0.02783   -0.05651    0.02023
 65 O     0.03113   -0.01910    0.03482
 66 O     0.00246    0.06066    0.05171
 67 O     0.00056   -0.01849   -0.00246
 68 O     0.00780   -0.02677    0.01974
 69 O    -0.01070    0.00425    0.00058
 70 O    -0.01960   -0.01836    0.04039
 71 O    -0.01405   -0.00193    0.01353
 72 O     0.01281    0.07105    0.01265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173332    1.506230   14.204749    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448080    3.721420   14.196373    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733334    1.502189   14.204712    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017734    3.720910   14.196912    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313854    4.484529   16.293327    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989815    2.288452   16.407869    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730820    4.474315   16.350334    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450576    2.261451   16.342591    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731381    5.932848   14.218446    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017126    8.176713   14.190918    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298848    5.946370   14.202427    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583498    8.178599   14.191125    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586246    6.715416   16.288778    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290932    8.946694   16.293751    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017267    6.715382   16.283486    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280273    1.507926   14.221433    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580302    3.719412   14.190311    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144288    4.483647   16.264351    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586726    2.250416   16.281895    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162166    5.950325   14.189684    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445052    8.176204   14.185178    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726723    8.922925   16.271110    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438812    6.703460   16.281023    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159929    8.933779   16.275454    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300520    1.226709   20.077953    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189255    2.102370   19.057734    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883589    2.065495   20.854800    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050607    4.098293   19.604694    ( 0.0000,  0.0000,  0.0000)
  52 H      4.082713    3.315806   17.528754    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799026    3.543237   20.056360    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011751    4.713909   19.042767    ( 0.0000,  0.0000,  0.0000)
  55 H      4.536096    1.245103   20.754451    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357672    3.260643   19.997980    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436501    5.780840   20.825320    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688549    6.471612   20.950995    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816343    8.656822   20.064738    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997708    8.739934   19.024846    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603689    7.809774   20.438693    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964885    8.441910   18.999945    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664406    5.494453   20.256979    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532913    7.061109   20.539099    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514634    2.118028   19.991562    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027604    4.024168   19.380291    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089417    8.640885   19.961506    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905686    2.131580   21.037033    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020317    6.636495   21.056481    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831058    8.671747   19.995945    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301296    4.418372   19.941789    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020047    6.238351   20.824810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:43:45  -7.07   +inf  -266.171883    2             
iter:   2  14:44:49  -8.42  -5.03  -266.171882    2             
iter:   3  14:45:54  -8.35  -5.05  -266.171885    2             

Converged after 3 iterations.

Dipole moment: (35.585591, 24.676952, -0.958538) |e|*Ang

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

Kinetic:       -612.941863
Potential:     +459.696711
External:        +0.000000
XC:            -123.563850
Entropy (-ST):   -0.545492
Local:          +10.909863
--------------------------
Free energy:   -266.444632
Extrapolated:  -266.171885

Fermi level: -3.10762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38561    0.23540
  0   295     -3.28433    0.21352
  0   296     -3.24145    0.19805
  0   297     -3.13263    0.14055

  1   294     -3.49990    0.24515
  1   295     -3.38154    0.23483
  1   296     -3.33874    0.22745
  1   297     -3.22445    0.19071



Forces in eV/Ang:
  0 Cu   -0.00364    0.00612    0.04767
  1 Cu    0.00580   -0.00491    0.04891
  2 Cu   -0.00172   -0.00502    0.04227
  3 Cu    0.00038   -0.00469    0.05345
  4 Cu   -0.00438    0.00380   -0.00579
  5 Cu   -0.00016    0.02408   -0.03614
  6 Cu    0.00122   -0.00912   -0.02404
  7 Cu    0.01031    0.02348   -0.01554
  8 Cu    0.00598    0.00240    0.00364
  9 Cu    0.00014   -0.00023    0.00053
 10 Cu   -0.00085   -0.00147   -0.00619
 11 Cu    0.00115    0.00257   -0.00599
 12 Cu    0.00907    0.00493   -0.00720
 13 Cu    0.01281   -0.00636   -0.01944
 14 Cu    0.00155    0.02679   -0.00759
 15 Cu    0.01453    0.00705    0.01277
 16 Cu   -0.00068    0.00450    0.04919
 17 Cu    0.00541    0.00549    0.04375
 18 Cu   -0.00123    0.00535    0.04873
 19 Cu    0.00699   -0.00307    0.04168
 20 Cu   -0.00426   -0.00078   -0.01233
 21 Cu   -0.01156    0.03317   -0.02097
 22 Cu   -0.01207    0.02312   -0.00775
 23 Cu    0.00093    0.00055    0.00351
 24 Cu    0.00124    0.00287   -0.00218
 25 Cu    0.00023    0.00202    0.00028
 26 Cu    0.00191    0.00067   -0.00164
 27 Cu    0.00115    0.00561   -0.00079
 28 Cu    0.00375    0.00078   -0.00515
 29 Cu    0.00420    0.00581   -0.00129
 30 Cu    0.00682    0.00195    0.04523
 31 Cu   -0.00468   -0.00581    0.03289
 32 Cu   -0.01751    0.03753    0.06851
 33 Cu   -0.00572    0.01790   -0.02768
 34 Cu   -0.00027    0.00124    0.00091
 35 Cu    0.00015   -0.00074   -0.00219
 36 Cu   -0.00298    0.00432   -0.00572
 37 Cu    0.01061    0.00115   -0.00551
 38 Cu    0.00400    0.01131    0.04049
 39 Cu   -0.01062   -0.00026    0.04219
 40 Cu   -0.00711    0.01266   -0.03286
 41 Cu    0.00308   -0.02555    0.01206
 42 Cu    0.01821    0.02128   -0.02616
 43 Cu   -0.00000    0.00118   -0.00101
 44 Cu   -0.00042    0.00193   -0.00228
 45 Cu    0.00071   -0.00445   -0.00811
 46 Cu   -0.00098    0.00380   -0.00321
 47 Cu    0.00423    0.00355   -0.00190
 48 H     0.00343   -0.00242   -0.00261
 49 H    -0.02040   -0.01104   -0.00998
 50 H     0.01244   -0.01824    0.01817
 51 H     0.02160    0.03363    0.05664
 52 H     0.00087   -0.26303   -0.34677
 53 H    -0.00434    0.00073    0.00436
 54 H    -0.00527   -0.00256    0.00160
 55 H     0.01399   -0.00891    0.01196
 56 H    -0.00168    0.06864    0.02185
 57 H     0.00280   -0.00968   -0.00196
 58 H    -0.00100   -0.00804   -0.00001
 59 H     0.00357   -0.00822    0.00338
 60 H     0.00015   -0.00129   -0.01645
 61 H    -0.00596   -0.02399    0.00904
 62 H    -0.00323   -0.01891    0.00893
 63 H    -0.01610   -0.05521    0.00673
 64 H     0.02186   -0.04574    0.01737
 65 O     0.02978   -0.01907    0.03222
 66 O     0.00354    0.06198    0.05143
 67 O     0.00115   -0.02052   -0.00307
 68 O     0.00908   -0.02644    0.02050
 69 O    -0.01059    0.00170    0.00089
 70 O    -0.01886   -0.01838    0.03602
 71 O    -0.01276   -0.00289    0.01209
 72 O     0.01318    0.06716    0.01230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173321    1.506219   14.204739    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448075    3.721411   14.196374    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733328    1.502181   14.204701    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017728    3.720903   14.196894    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313815    4.484501   16.293364    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989870    2.288435   16.407786    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730862    4.474302   16.350308    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450554    2.261413   16.342499    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731375    5.932850   14.218440    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017124    8.176714   14.190915    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298846    5.946366   14.202430    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583493    8.178598   14.191120    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586240    6.715408   16.288787    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290935    8.946676   16.293741    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017264    6.715382   16.283490    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280275    1.507912   14.221414    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580296    3.719402   14.190306    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144272    4.483641   16.264332    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586737    2.250405   16.281887    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162162    5.950321   14.189683    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445046    8.176205   14.185176    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726713    8.922908   16.271083    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438799    6.703452   16.281027    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159915    8.933761   16.275446    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300499    1.226678   20.077955    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189230    2.102282   19.057563    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883684    2.065403   20.854828    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050703    4.098225   19.604732    ( 0.0000,  0.0000,  0.0000)
  52 H      4.083075    3.315713   17.528553    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799107    3.543136   20.056276    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011860    4.713778   19.042636    ( 0.0000,  0.0000,  0.0000)
  55 H      4.536168    1.245050   20.754479    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357763    3.260650   19.998002    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436555    5.780534   20.825221    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688579    6.471305   20.951004    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816420    8.656717   20.064767    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997748    8.739861   19.024691    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603725    7.809573   20.438728    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964878    8.441744   19.000000    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664353    5.494058   20.256827    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533103    7.060670   20.539213    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514780    2.117882   19.991723    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027660    4.024123   19.380309    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089464    8.640671   19.961524    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905720    2.131441   21.037068    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020373    6.636223   21.056516    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830980    8.671576   19.996176    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301453    4.418172   19.941687    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020044    6.238565   20.824919    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:49  -5.66   +inf  -266.173555    2             
iter:   2  14:50:53  -5.28  -3.63  -266.173239    2             
iter:   3  14:51:58  -6.21  -3.70  -266.172051    2             
iter:   4  14:53:02  -7.45  -5.01  -266.172050    2             

Converged after 4 iterations.

Dipole moment: (35.589067, 24.673613, -0.958364) |e|*Ang

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

Kinetic:       -612.937165
Potential:     +459.690076
External:        +0.000000
XC:            -123.561419
Entropy (-ST):   -0.545500
Local:          +10.909208
--------------------------
Free energy:   -266.444800
Extrapolated:  -266.172050

Fermi level: -3.10820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38626    0.23540
  0   295     -3.28490    0.21352
  0   296     -3.24200    0.19804
  0   297     -3.13318    0.14053

  1   294     -3.50053    0.24515
  1   295     -3.38214    0.23483
  1   296     -3.33932    0.22745
  1   297     -3.22496    0.19068



Forces in eV/Ang:
  0 Cu   -0.00357    0.00574    0.04587
  1 Cu    0.00581   -0.00475    0.04708
  2 Cu   -0.00175   -0.00538    0.04058
  3 Cu    0.00043   -0.00450    0.05176
  4 Cu   -0.00443    0.00430   -0.00758
  5 Cu   -0.00015    0.02381   -0.03802
  6 Cu    0.00135   -0.00865   -0.02581
  7 Cu    0.01031    0.02320   -0.01749
  8 Cu    0.00605    0.00256    0.00269
  9 Cu   -0.00012    0.00066   -0.00052
 10 Cu   -0.00085   -0.00159   -0.00732
 11 Cu    0.00140    0.00344   -0.00762
 12 Cu    0.00990    0.00566   -0.00804
 13 Cu    0.01235   -0.00682   -0.01914
 14 Cu    0.00065    0.02688   -0.00771
 15 Cu    0.01472    0.00744    0.01336
 16 Cu   -0.00069    0.00479    0.04750
 17 Cu    0.00537    0.00529    0.04221
 18 Cu   -0.00119    0.00566    0.04705
 19 Cu    0.00698   -0.00323    0.04003
 20 Cu   -0.00433   -0.00131   -0.01387
 21 Cu   -0.01153    0.03353   -0.02256
 22 Cu   -0.01206    0.02341   -0.00910
 23 Cu    0.00084    0.00051    0.00272
 24 Cu    0.00123    0.00211   -0.00324
 25 Cu    0.00035    0.00190   -0.00055
 26 Cu    0.00200   -0.00025   -0.00278
 27 Cu    0.00123    0.00519   -0.00149
 28 Cu    0.00355    0.00051   -0.00513
 29 Cu    0.00409    0.00581   -0.00187
 30 Cu    0.00678    0.00156    0.04345
 31 Cu   -0.00473   -0.00564    0.03105
 32 Cu   -0.01753    0.03733    0.06686
 33 Cu   -0.00579    0.01843   -0.02930
 34 Cu   -0.00031    0.00140    0.00012
 35 Cu    0.00010    0.00020   -0.00313
 36 Cu   -0.00284    0.00464   -0.00640
 37 Cu    0.01095    0.00130   -0.00563
 38 Cu    0.00398    0.01163    0.03880
 39 Cu   -0.01055   -0.00044    0.04058
 40 Cu   -0.00707    0.01213   -0.03441
 41 Cu    0.00308   -0.02601    0.01057
 42 Cu    0.01817    0.02158   -0.02771
 43 Cu   -0.00003    0.00111   -0.00196
 44 Cu   -0.00049    0.00111   -0.00341
 45 Cu    0.00072   -0.00486   -0.00753
 46 Cu   -0.00092    0.00337   -0.00378
 47 Cu    0.00445    0.00325   -0.00184
 48 H     0.00654   -0.00771   -0.00158
 49 H    -0.01505   -0.01106    0.00513
 50 H     0.01015   -0.01841    0.01869
 51 H     0.02000    0.03371    0.05696
 52 H     0.00062   -0.26280   -0.34658
 53 H    -0.00490   -0.00091    0.00480
 54 H    -0.00452   -0.00331    0.00386
 55 H     0.01254   -0.01245    0.01099
 56 H    -0.00151    0.06771    0.02240
 57 H     0.00069   -0.00569   -0.00075
 58 H    -0.00356   -0.00769   -0.00009
 59 H    -0.00157   -0.00841    0.00416
 60 H    -0.00305   -0.00253    0.00147
 61 H    -0.00593   -0.02362    0.00872
 62 H    -0.00342   -0.01939    0.00757
 63 H    -0.00830   -0.03769    0.01992
 64 H     0.00988   -0.02498    0.01075
 65 O     0.02185   -0.01403    0.01846
 66 O     0.00532    0.06417    0.05337
 67 O    -0.00054   -0.02050   -0.00252
 68 O     0.01277   -0.02223    0.01990
 69 O    -0.00504   -0.00162   -0.00068
 70 O    -0.01062   -0.01439    0.01794
 71 O    -0.01458    0.00019    0.01058
 72 O     0.01631    0.03157    0.00567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173308    1.506207   14.204724    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448067    3.721405   14.196374    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733320    1.502171   14.204684    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017722    3.720900   14.196868    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313771    4.484469   16.293409    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989934    2.288411   16.407688    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730909    4.474288   16.350277    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450528    2.261366   16.342391    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731367    5.932852   14.218432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017122    8.176711   14.190910    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298845    5.946361   14.202433    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583487    8.178592   14.191112    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586233    6.715395   16.288799    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290938    8.946654   16.293732    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017260    6.715381   16.283497    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280277    1.507895   14.221390    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580288    3.719394   14.190300    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144253    4.483633   16.264310    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586752    2.250392   16.281880    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162157    5.950316   14.189680    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445038    8.176204   14.185172    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726701    8.922886   16.271054    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438785    6.703439   16.281033    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159898    8.933738   16.275439    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300478    1.226629   20.077962    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189209    2.102168   19.057372    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883792    2.065284   20.854865    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050824    4.098138   19.604775    ( 0.0000,  0.0000,  0.0000)
  52 H      4.083524    3.315601   17.528308    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799210    3.543006   20.056172    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011999    4.713611   19.042475    ( 0.0000,  0.0000,  0.0000)
  55 H      4.536254    1.244974   20.754514    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357878    3.260652   19.998031    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436616    5.780162   20.825101    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688611    6.470921   20.951015    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816502    8.656583   20.064807    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997787    8.739767   19.024536    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603771    7.809322   20.438771    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964870    8.441536   19.000075    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664297    5.493600   20.256659    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533320    7.060163   20.539349    ( 0.0000,  0.0000,  0.0000)
  65 O      7.514977    2.117688   19.991957    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027725    4.024074   19.380341    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089517    8.640400   19.961530    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905763    2.131269   21.037109    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020447    6.635885   21.056557    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830874    8.671371   19.996483    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301645    4.417919   19.941564    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020031    6.238902   20.825068    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:53  -5.79   +inf  -266.173204    2             
iter:   2  14:56:58  -5.53  -3.76  -266.172782    2             
iter:   3  14:58:02  -6.47  -3.81  -266.172202    2             
iter:   4  14:59:07  -7.21  -4.67  -266.172187    2             
iter:   5  15:00:11  -7.68  -4.97  -266.172193    2             

Converged after 5 iterations.

Dipole moment: (35.593514, 24.670066, -0.959307) |e|*Ang

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

Kinetic:       -612.958372
Potential:     +459.706041
External:        +0.000000
XC:            -123.556935
Entropy (-ST):   -0.545483
Local:          +10.909815
--------------------------
Free energy:   -266.444935
Extrapolated:  -266.172193

Fermi level: -3.10870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38671    0.23540
  0   295     -3.28537    0.21351
  0   296     -3.24250    0.19804
  0   297     -3.13367    0.14053

  1   294     -3.50106    0.24515
  1   295     -3.38262    0.23483
  1   296     -3.33980    0.22745
  1   297     -3.22548    0.19069



Forces in eV/Ang:
  0 Cu   -0.00355    0.00597    0.04698
  1 Cu    0.00583   -0.00487    0.04818
  2 Cu   -0.00176   -0.00516    0.04167
  3 Cu    0.00043   -0.00462    0.05284
  4 Cu   -0.00448    0.00417   -0.00729
  5 Cu   -0.00014    0.02388   -0.03767
  6 Cu    0.00140   -0.00876   -0.02556
  7 Cu    0.01033    0.02320   -0.01724
  8 Cu    0.00608    0.00265    0.00239
  9 Cu   -0.00028    0.00060   -0.00080
 10 Cu   -0.00097   -0.00170   -0.00773
 11 Cu    0.00141    0.00344   -0.00814
 12 Cu    0.01043    0.00566   -0.00762
 13 Cu    0.01237   -0.00744   -0.01857
 14 Cu   -0.00001    0.02689   -0.00717
 15 Cu    0.01456    0.00751    0.01408
 16 Cu   -0.00069    0.00459    0.04864
 17 Cu    0.00534    0.00539    0.04338
 18 Cu   -0.00116    0.00546    0.04818
 19 Cu    0.00700   -0.00313    0.04122
 20 Cu   -0.00436   -0.00119   -0.01342
 21 Cu   -0.01149    0.03350   -0.02218
 22 Cu   -0.01208    0.02329   -0.00865
 23 Cu    0.00078    0.00058    0.00248
 24 Cu    0.00116    0.00214   -0.00351
 25 Cu    0.00037    0.00190   -0.00084
 26 Cu    0.00201   -0.00021   -0.00304
 27 Cu    0.00126    0.00506   -0.00132
 28 Cu    0.00345    0.00067   -0.00462
 29 Cu    0.00392    0.00595   -0.00150
 30 Cu    0.00677    0.00179    0.04459
 31 Cu   -0.00476   -0.00575    0.03216
 32 Cu   -0.01757    0.03740    0.06714
 33 Cu   -0.00581    0.01834   -0.02892
 34 Cu   -0.00019    0.00135   -0.00025
 35 Cu    0.00025    0.00012   -0.00336
 36 Cu   -0.00265    0.00432   -0.00577
 37 Cu    0.01125    0.00132   -0.00461
 38 Cu    0.00395    0.01142    0.03998
 39 Cu   -0.01054   -0.00033    0.04173
 40 Cu   -0.00709    0.01224   -0.03396
 41 Cu    0.00313   -0.02587    0.01099
 42 Cu    0.01814    0.02147   -0.02724
 43 Cu    0.00000    0.00101   -0.00220
 44 Cu   -0.00043    0.00119   -0.00358
 45 Cu    0.00074   -0.00477   -0.00658
 46 Cu   -0.00077    0.00329   -0.00352
 47 Cu    0.00460    0.00354   -0.00153
 48 H     0.01061   -0.01466   -0.00054
 49 H    -0.00830   -0.01071    0.02460
 50 H     0.00758   -0.01843    0.01921
 51 H     0.01787    0.03390    0.05738
 52 H     0.00033   -0.26247   -0.34624
 53 H    -0.00567   -0.00299    0.00520
 54 H    -0.00353   -0.00428    0.00690
 55 H     0.01091   -0.01628    0.00979
 56 H    -0.00136    0.06691    0.02285
 57 H    -0.00168   -0.00103    0.00067
 58 H    -0.00696   -0.00728   -0.00029
 59 H    -0.00827   -0.00854    0.00486
 60 H    -0.00660   -0.00394    0.02282
 61 H    -0.00572   -0.02282    0.00800
 62 H    -0.00377   -0.02017    0.00497
 63 H     0.00200   -0.01551    0.03716
 64 H    -0.00599    0.00178    0.00158
 65 O     0.00846   -0.00525   -0.00591
 66 O     0.00877    0.06599    0.05285
 67 O    -0.00185   -0.02058    0.00010
 68 O     0.01793   -0.01666    0.01955
 69 O     0.00298   -0.00735   -0.00249
 70 O     0.00240   -0.01008   -0.01007
 71 O    -0.01631    0.00450    0.00697
 72 O     0.02199   -0.02777   -0.00523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173292    1.506193   14.204703    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448057    3.721400   14.196370    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733310    1.502157   14.204658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017715    3.720899   14.196829    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313724    4.484434   16.293466    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990010    2.288377   16.407574    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730959    4.474273   16.350244    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450496    2.261312   16.342267    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731358    5.932855   14.218419    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017118    8.176705   14.190900    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298843    5.946353   14.202434    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583481    8.178580   14.191099    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586223    6.715376   16.288815    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290941    8.946625   16.293726    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017254    6.715382   16.283509    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280281    1.507874   14.221358    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580278    3.719386   14.190289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144232    4.483623   16.264286    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586774    2.250376   16.281877    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162151    5.950309   14.189672    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445029    8.176199   14.185163    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726688    8.922857   16.271027    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438769    6.703421   16.281043    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159880    8.933710   16.275437    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300479    1.226525   20.077980    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189225    2.102025   19.057250    ( 0.0000,  0.0000,  0.0000)
  50 H      5.883904    2.065135   20.854915    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050966    4.098031   19.604828    ( 0.0000,  0.0000,  0.0000)
  52 H      4.084075    3.315465   17.528007    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799336    3.542831   20.056045    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012177    4.713396   19.042291    ( 0.0000,  0.0000,  0.0000)
  55 H      4.536351    1.244851   20.754549    ( 0.0000,  0.0000,  0.0000)
  56 H      4.358021    3.260647   19.998069    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436672    5.779732   20.824962    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688630    6.470449   20.951029    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816559    8.656412   20.064865    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997808    8.739639   19.024484    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603829    7.809014   20.438821    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964861    8.441273   19.000160    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664288    5.493173   20.256554    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533492    7.059704   20.539466    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515172    2.117478   19.992164    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027817    4.024030   19.380388    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089570    8.640062   19.961536    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905843    2.131086   21.037155    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020503    6.635443   21.056598    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830796    8.671145   19.996745    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301871    4.417624   19.941401    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020033    6.239102   20.825212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:08  -5.91   +inf  -266.172844    2             
iter:   2  15:05:13  -5.82  -3.92  -266.172606    2             
iter:   3  15:06:17  -6.83  -3.94  -266.172323    2             
iter:   4  15:07:21  -6.95  -4.59  -266.172318    2             
iter:   5  15:08:26  -7.75  -4.97  -266.172320    2             

Converged after 5 iterations.

Dipole moment: (35.596834, 24.665383, -0.960305) |e|*Ang

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

Kinetic:       -612.978782
Potential:     +459.722801
External:        +0.000000
XC:            -123.553959
Entropy (-ST):   -0.545477
Local:          +10.910359
--------------------------
Free energy:   -266.445059
Extrapolated:  -266.172320

Fermi level: -3.10938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38745    0.23541
  0   295     -3.28604    0.21351
  0   296     -3.24314    0.19802
  0   297     -3.13436    0.14053

  1   294     -3.50179    0.24516
  1   295     -3.38334    0.23483
  1   296     -3.34049    0.22745
  1   297     -3.22619    0.19070



Forces in eV/Ang:
  0 Cu   -0.00350    0.00618    0.04719
  1 Cu    0.00586   -0.00498    0.04835
  2 Cu   -0.00176   -0.00493    0.04181
  3 Cu    0.00046   -0.00474    0.05298
  4 Cu   -0.00449    0.00394   -0.00727
  5 Cu   -0.00012    0.02398   -0.03760
  6 Cu    0.00141   -0.00899   -0.02553
  7 Cu    0.01033    0.02329   -0.01721
  8 Cu    0.00610    0.00270    0.00304
  9 Cu   -0.00029    0.00034   -0.00009
 10 Cu   -0.00103   -0.00167   -0.00711
 11 Cu    0.00137    0.00324   -0.00745
 12 Cu    0.01063    0.00568   -0.00733
 13 Cu    0.01203   -0.00747   -0.01841
 14 Cu   -0.00035    0.02676   -0.00651
 15 Cu    0.01453    0.00751    0.01465
 16 Cu   -0.00072    0.00435    0.04881
 17 Cu    0.00531    0.00551    0.04348
 18 Cu   -0.00111    0.00523    0.04834
 19 Cu    0.00701   -0.00301    0.04137
 20 Cu   -0.00439   -0.00098   -0.01327
 21 Cu   -0.01145    0.03342   -0.02203
 22 Cu   -0.01214    0.02315   -0.00848
 23 Cu    0.00080    0.00057    0.00311
 24 Cu    0.00113    0.00234   -0.00293
 25 Cu    0.00036    0.00188   -0.00023
 26 Cu    0.00203    0.00004   -0.00239
 27 Cu    0.00128    0.00513   -0.00069
 28 Cu    0.00360    0.00068   -0.00433
 29 Cu    0.00391    0.00593   -0.00097
 30 Cu    0.00672    0.00203    0.04477
 31 Cu   -0.00482   -0.00585    0.03237
 32 Cu   -0.01762    0.03749    0.06713
 33 Cu   -0.00584    0.01814   -0.02879
 34 Cu   -0.00005    0.00133    0.00030
 35 Cu    0.00037   -0.00014   -0.00265
 36 Cu   -0.00238    0.00412   -0.00508
 37 Cu    0.01159    0.00122   -0.00435
 38 Cu    0.00393    0.01122    0.04012
 39 Cu   -0.01051   -0.00021    0.04184
 40 Cu   -0.00712    0.01245   -0.03385
 41 Cu    0.00317   -0.02563    0.01113
 42 Cu    0.01814    0.02132   -0.02705
 43 Cu    0.00001    0.00097   -0.00157
 44 Cu   -0.00038    0.00144   -0.00289
 45 Cu    0.00061   -0.00457   -0.00621
 46 Cu   -0.00071    0.00328   -0.00282
 47 Cu    0.00469    0.00374   -0.00099
 48 H     0.01397   -0.02042    0.00058
 49 H    -0.00298   -0.01074    0.03965
 50 H     0.00629   -0.01889    0.01989
 51 H     0.01583    0.03390    0.05781
 52 H     0.00033   -0.26208   -0.34618
 53 H    -0.00578   -0.00508    0.00537
 54 H    -0.00222   -0.00549    0.00883
 55 H     0.01014   -0.01876    0.00945
 56 H    -0.00135    0.06640    0.02313
 57 H    -0.00337    0.00160    0.00165
 58 H    -0.00936   -0.00733   -0.00019
 59 H    -0.01338   -0.00917    0.00577
 60 H    -0.00885   -0.00530    0.03739
 61 H    -0.00536   -0.02252    0.00727
 62 H    -0.00418   -0.02168    0.00199
 63 H     0.00977    0.00135    0.05048
 64 H    -0.01811    0.02232   -0.00515
 65 O    -0.00096    0.00012   -0.02346
 66 O     0.01113    0.06683    0.05226
 67 O    -0.00156   -0.02239    0.00301
 68 O     0.02106   -0.01427    0.02060
 69 O     0.00732   -0.01237   -0.00290
 70 O     0.01136   -0.00907   -0.02842
 71 O    -0.01475    0.00574    0.00299
 72 O     0.02604   -0.06842   -0.01182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173273    1.506177   14.204677    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448044    3.721397   14.196365    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733297    1.502140   14.204626    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017707    3.720900   14.196780    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313675    4.484395   16.293537    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990097    2.288332   16.407446    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731011    4.474256   16.350212    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450458    2.261249   16.342129    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731345    5.932860   14.218406    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017113    8.176696   14.190887    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298841    5.946344   14.202435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583473    8.178565   14.191082    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586211    6.715352   16.288838    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290943    8.946591   16.293725    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017245    6.715382   16.283526    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280287    1.507850   14.221319    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580267    3.719380   14.190277    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144210    4.483610   16.264265    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586803    2.250358   16.281880    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162144    5.950301   14.189663    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445018    8.176191   14.185154    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726671    8.922823   16.271005    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438752    6.703397   16.281059    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159860    8.933678   16.275441    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300518    1.226336   20.078014    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189305    2.101851   19.057274    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884014    2.064950   20.854983    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051121    4.097901   19.604892    ( 0.0000,  0.0000,  0.0000)
  52 H      4.084732    3.315301   17.527644    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799485    3.542600   20.055894    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012403    4.713126   19.042094    ( 0.0000,  0.0000,  0.0000)
  55 H      4.536455    1.244668   20.754585    ( 0.0000,  0.0000,  0.0000)
  56 H      4.358193    3.260630   19.998119    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436715    5.779257   20.824810    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688622    6.469883   20.951046    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816562    8.656201   20.064945    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997800    8.739470   19.024613    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603900    7.808648   20.438875    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964847    8.440947   19.000241    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664366    5.492862   20.256581    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533559    7.059396   20.539531    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515318    2.117279   19.992256    ( 0.0000,  0.0000,  0.0000)
  66 O      4.027949    4.023997   19.380448    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089626    8.639645   19.961554    ( 0.0000,  0.0000,  0.0000)
  68 O      4.905976    2.130903   21.037213    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020518    6.634866   21.056635    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830794    8.670904   19.996869    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302139    4.417292   19.941175    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020073    6.238953   20.825315    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:10:13  -6.11   +inf  -266.172643    2             
iter:   2  15:11:17  -7.07  -4.50  -266.172567    2             
iter:   3  15:12:22  -7.79  -4.51  -266.172552    2             

Converged after 3 iterations.

Dipole moment: (35.596204, 24.659542, -0.959865) |e|*Ang

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

Kinetic:       -612.791181
Potential:     +459.554593
External:        +0.000000
XC:            -123.574601
Entropy (-ST):   -0.545471
Local:          +10.911373
--------------------------
Free energy:   -266.445288
Extrapolated:  -266.172552

Fermi level: -3.10930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38726    0.23539
  0   295     -3.28603    0.21353
  0   296     -3.24314    0.19806
  0   297     -3.13437    0.14058

  1   294     -3.50177    0.24516
  1   295     -3.38325    0.23483
  1   296     -3.34040    0.22744
  1   297     -3.22616    0.19072



Forces in eV/Ang:
  0 Cu   -0.00408    0.00584    0.04550
  1 Cu    0.00561   -0.00471    0.04691
  2 Cu   -0.00151   -0.00545    0.04004
  3 Cu    0.00027   -0.00456    0.05127
  4 Cu   -0.00427    0.00324   -0.00541
  5 Cu   -0.00028    0.02439   -0.03583
  6 Cu    0.00077   -0.00982   -0.02352
  7 Cu    0.01014    0.02419   -0.01475
  8 Cu    0.00557    0.00170    0.00255
  9 Cu    0.00196   -0.00162   -0.00125
 10 Cu    0.00107   -0.00082   -0.00683
 11 Cu    0.00182    0.00030   -0.00512
 12 Cu    0.00749    0.00353   -0.01100
 13 Cu    0.01326   -0.00549   -0.02359
 14 Cu    0.00475    0.02386   -0.01124
 15 Cu    0.01763    0.00644    0.00785
 16 Cu   -0.00053    0.00479    0.04659
 17 Cu    0.00585    0.00536    0.04093
 18 Cu   -0.00160    0.00563    0.04616
 19 Cu    0.00679   -0.00326    0.03856
 20 Cu   -0.00407   -0.00005   -0.01270
 21 Cu   -0.01189    0.03256   -0.02148
 22 Cu   -0.01198    0.02284   -0.00852
 23 Cu    0.00192   -0.00005    0.00338
 24 Cu    0.00182    0.00502   -0.00208
 25 Cu   -0.00033    0.00155    0.00080
 26 Cu    0.00179    0.00221   -0.00167
 27 Cu   -0.00005    0.00644   -0.00470
 28 Cu    0.00372    0.00260   -0.00967
 29 Cu    0.00551    0.00579   -0.00529
 30 Cu    0.00704    0.00176    0.04293
 31 Cu   -0.00438   -0.00574    0.03073
 32 Cu   -0.01726    0.03768    0.06885
 33 Cu   -0.00548    0.01707   -0.02782
 34 Cu   -0.00126    0.00189    0.00156
 35 Cu   -0.00226   -0.00252   -0.00242
 36 Cu   -0.00476    0.00432   -0.01034
 37 Cu    0.00633    0.00016   -0.01020
 38 Cu    0.00423    0.01160    0.03757
 39 Cu   -0.01083   -0.00041    0.03948
 40 Cu   -0.00697    0.01335   -0.03339
 41 Cu    0.00267   -0.02498    0.01176
 42 Cu    0.01842    0.02093   -0.02709
 43 Cu   -0.00026    0.00223   -0.00196
 44 Cu   -0.00074    0.00342   -0.00348
 45 Cu    0.00260   -0.00308   -0.01251
 46 Cu   -0.00084    0.00460   -0.00791
 47 Cu    0.00288    0.00361   -0.00719
 48 H     0.01465   -0.02254    0.00052
 49 H    -0.00164   -0.01108    0.04396
 50 H     0.00736   -0.01971    0.02029
 51 H     0.01393    0.03392    0.05859
 52 H     0.00239   -0.26246   -0.34788
 53 H    -0.00512   -0.00679    0.00453
 54 H    -0.00077   -0.00705    0.00860
 55 H     0.01132   -0.01893    0.00993
 56 H    -0.00055    0.06608    0.02375
 57 H    -0.00386    0.00013    0.00163
 58 H    -0.00938   -0.00968    0.00013
 59 H    -0.01429   -0.01056    0.00552
 60 H    -0.00829   -0.00634    0.03868
 61 H    -0.00460   -0.02344    0.00647
 62 H    -0.00456   -0.02428   -0.00023
 63 H     0.01271    0.00445    0.05486
 64 H    -0.02173    0.02689   -0.00746
 65 O    -0.00948    0.00397   -0.03809
 66 O     0.01286    0.06841    0.05877
 67 O     0.00154   -0.02868    0.00575
 68 O     0.02503   -0.01436    0.02384
 69 O     0.00816   -0.02052   -0.00140
 70 O     0.02041   -0.01346   -0.04300
 71 O    -0.00691    0.00260   -0.00344
 72 O     0.02937   -0.10095   -0.01569

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173248    1.506154   14.204644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448039    3.721383   14.196354    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733292    1.502124   14.204589    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017700    3.720887   14.196733    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313605    4.484340   16.293602    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990201    2.288287   16.407273    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731093    4.474221   16.350155    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450430    2.261170   16.341938    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731337    5.932861   14.218392    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017110    8.176698   14.190878    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298835    5.946330   14.202444    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583463    8.178558   14.191067    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586190    6.715328   16.288847    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290945    8.946562   16.293699    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017242    6.715382   16.283528    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280288    1.507825   14.221280    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580241    3.719359   14.190265    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144173    4.483594   16.264217    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586813    2.250332   16.281858    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162135    5.950297   14.189650    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445003    8.176192   14.185140    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726662    8.922792   16.270952    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438734    6.703375   16.281054    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159828    8.933641   16.275418    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300605    1.226038   20.078067    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189466    2.101639   19.057489    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884127    2.064722   20.855073    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051279    4.097745   19.604972    ( 0.0000,  0.0000,  0.0000)
  52 H      4.085523    3.315106   17.527204    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799664    3.542294   20.055712    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012692    4.712783   19.041879    ( 0.0000,  0.0000,  0.0000)
  55 H      4.536573    1.244413   20.754623    ( 0.0000,  0.0000,  0.0000)
  56 H      4.358404    3.260596   19.998186    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436742    5.778721   20.824641    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688583    6.469198   20.951068    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816501    8.655936   20.065049    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997761    8.739249   19.024955    ( 0.0000,  0.0000,  0.0000)
  61 H      0.603991    7.808211   20.438929    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964826    8.440532   19.000307    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664560    5.492701   20.256783    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533484    7.059286   20.539523    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515360    2.117114   19.992133    ( 0.0000,  0.0000,  0.0000)
  66 O      4.028137    4.023982   19.380559    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089702    8.639102   19.961601    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906193    2.130719   21.037301    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020480    6.634089   21.056677    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830927    8.670621   19.996754    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302500    4.416899   19.940842    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020173    6.238222   20.825351    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:17:22  -5.15   +inf  -266.174082    3             
iter:   2  15:18:27  -5.91  -3.85  -266.173364    2             
iter:   3  15:19:31  -6.27  -4.10  -266.173093    2             
iter:   4  15:20:36  -6.03  -4.22  -266.172920    2             
iter:   5  15:21:40  -7.08  -4.71  -266.172898    2             
iter:   6  15:22:45  -7.79  -4.84  -266.172892    2             

Converged after 6 iterations.

Dipole moment: (35.596588, 24.650812, -0.959910) |e|*Ang

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

Kinetic:       -612.759992
Potential:     +459.530022
External:        +0.000000
XC:            -123.584713
Entropy (-ST):   -0.545481
Local:          +10.914532
--------------------------
Free energy:   -266.445633
Extrapolated:  -266.172892

Fermi level: -3.10929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38734    0.23540
  0   295     -3.28599    0.21352
  0   296     -3.24305    0.19803
  0   297     -3.13430    0.14055

  1   294     -3.50179    0.24516
  1   295     -3.38326    0.23483
  1   296     -3.34039    0.22745
  1   297     -3.22613    0.19072



Forces in eV/Ang:
  0 Cu   -0.00377    0.00568    0.04590
  1 Cu    0.00578   -0.00470    0.04706
  2 Cu   -0.00173   -0.00546    0.04074
  3 Cu    0.00030   -0.00443    0.05183
  4 Cu   -0.00492    0.00442   -0.00717
  5 Cu   -0.00040    0.02370   -0.03744
  6 Cu    0.00147   -0.00862   -0.02561
  7 Cu    0.01008    0.02311   -0.01721
  8 Cu    0.00624    0.00217    0.00243
  9 Cu    0.00048    0.00103   -0.00033
 10 Cu   -0.00075   -0.00123   -0.00717
 11 Cu    0.00129    0.00353   -0.00681
 12 Cu    0.01058    0.00678   -0.01187
 13 Cu    0.01176   -0.00762   -0.02328
 14 Cu   -0.00065    0.02674   -0.00978
 15 Cu    0.01592    0.00818    0.01065
 16 Cu   -0.00054    0.00489    0.04749
 17 Cu    0.00553    0.00521    0.04231
 18 Cu   -0.00137    0.00577    0.04713
 19 Cu    0.00695   -0.00333    0.03995
 20 Cu   -0.00410   -0.00143   -0.01350
 21 Cu   -0.01177    0.03361   -0.02222
 22 Cu   -0.01178    0.02346   -0.00868
 23 Cu    0.00057    0.00025    0.00356
 24 Cu    0.00103    0.00186   -0.00271
 25 Cu    0.00043    0.00158    0.00046
 26 Cu    0.00285   -0.00070   -0.00210
 27 Cu    0.00166    0.00481   -0.00466
 28 Cu    0.00425    0.00017   -0.00907
 29 Cu    0.00417    0.00488   -0.00509
 30 Cu    0.00697    0.00150    0.04345
 31 Cu   -0.00458   -0.00560    0.03112
 32 Cu   -0.01713    0.03715    0.06711
 33 Cu   -0.00553    0.01849   -0.02878
 34 Cu   -0.00028    0.00177    0.00075
 35 Cu   -0.00025    0.00051   -0.00244
 36 Cu   -0.00218    0.00541   -0.00955
 37 Cu    0.01047    0.00129   -0.00974
 38 Cu    0.00402    0.01176    0.03885
 39 Cu   -0.01067   -0.00049    0.04080
 40 Cu   -0.00691    0.01207   -0.03383
 41 Cu    0.00263   -0.02607    0.01114
 42 Cu    0.01807    0.02153   -0.02700
 43 Cu    0.00018    0.00157   -0.00126
 44 Cu   -0.00106    0.00061   -0.00298
 45 Cu    0.00038   -0.00482   -0.01130
 46 Cu   -0.00127    0.00267   -0.00726
 47 Cu    0.00447    0.00229   -0.00570
 48 H     0.01220   -0.01765   -0.00038
 49 H    -0.00703   -0.01043    0.02979
 50 H     0.01055   -0.01909    0.01904
 51 H     0.01468    0.03411    0.05761
 52 H     0.00002   -0.26103   -0.34556
 53 H    -0.00525   -0.00508    0.00471
 54 H    -0.00275   -0.00481    0.00642
 55 H     0.01226   -0.01432    0.01064
 56 H    -0.00135    0.06663    0.02263
 57 H    -0.00053   -0.00402    0.00054
 58 H    -0.00799   -0.00773   -0.00009
 59 H    -0.00705   -0.00955    0.00449
 60 H    -0.00448   -0.00398    0.01818
 61 H    -0.00600   -0.02407    0.00743
 62 H    -0.00496   -0.02350   -0.00242
 63 H     0.00556   -0.00994    0.04347
 64 H    -0.01028    0.00749   -0.00163
 65 O    -0.00303    0.00229   -0.02777
 66 O     0.01218    0.06320    0.05297
 67 O    -0.00239   -0.01693    0.01206
 68 O     0.01554   -0.01552    0.01911
 69 O     0.00873   -0.00803   -0.00329
 70 O     0.01098   -0.00843   -0.02219
 71 O    -0.01829    0.00924    0.00551
 72 O     0.02637   -0.08017   -0.01542

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173220    1.506125   14.204601    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448035    3.721375   14.196340    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733286    1.502106   14.204543    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017692    3.720878   14.196676    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313533    4.484288   16.293655    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990318    2.288226   16.407048    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731174    4.474184   16.350076    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450403    2.261083   16.341700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731324    5.932862   14.218380    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017104    8.176692   14.190867    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298828    5.946311   14.202459    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583457    8.178539   14.191050    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586168    6.715295   16.288837    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290951    8.946521   16.293647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017236    6.715376   16.283509    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280290    1.507797   14.221237    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580209    3.719344   14.190253    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144136    4.483582   16.264140    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586825    2.250302   16.281807    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162125    5.950294   14.189638    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444982    8.176183   14.185124    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726647    8.922751   16.270869    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438711    6.703340   16.281028    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159791    8.933587   16.275371    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300734    1.225637   20.078136    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189690    2.101385   19.057842    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884269    2.064442   20.855182    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051447    4.097557   19.605066    ( 0.0000,  0.0000,  0.0000)
  52 H      4.086464    3.314878   17.526680    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799879    3.541907   20.055492    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013046    4.712366   19.041625    ( 0.0000,  0.0000,  0.0000)
  55 H      4.536716    1.244103   20.754670    ( 0.0000,  0.0000,  0.0000)
  56 H      4.358658    3.260547   19.998265    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436772    5.778080   20.824444    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688518    6.468378   20.951094    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816410    8.655611   20.065178    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997712    8.738977   19.025415    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604098    7.807680   20.438989    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964794    8.440014   19.000337    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664848    5.492621   20.257121    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533315    7.059283   20.539466    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515320    2.116979   19.991816    ( 0.0000,  0.0000,  0.0000)
  66 O      4.028389    4.023953   19.380693    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089775    8.638485   19.961731    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906449    2.130525   21.037394    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020375    6.633151   21.056711    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831165    8.670319   19.996486    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302898    4.416477   19.940437    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020328    6.236912   20.825305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:24:32  -5.53   +inf  -266.174179    2             
iter:   2  15:25:36  -5.67  -3.75  -266.173765    2             
iter:   3  15:26:41  -6.36  -3.90  -266.173354    2             
iter:   4  15:27:45  -6.36  -4.30  -266.173275    2             
iter:   5  15:28:49  -7.08  -4.64  -266.173258    2             
iter:   6  15:29:54  -7.51  -4.55  -266.173244    2             

Converged after 6 iterations.

Dipole moment: (35.591640, 24.643202, -0.959586) |e|*Ang

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

Kinetic:       -612.640872
Potential:     +459.430837
External:        +0.000000
XC:            -123.605040
Entropy (-ST):   -0.545484
Local:          +10.914573
--------------------------
Free energy:   -266.445986
Extrapolated:  -266.173244

Fermi level: -3.10882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38683    0.23540
  0   295     -3.28548    0.21351
  0   296     -3.24260    0.19803
  0   297     -3.13391    0.14060

  1   294     -3.50133    0.24516
  1   295     -3.38279    0.23483
  1   296     -3.33989    0.22744
  1   297     -3.22570    0.19073



Forces in eV/Ang:
  0 Cu   -0.00343    0.00665    0.04695
  1 Cu    0.00595   -0.00528    0.04805
  2 Cu   -0.00179   -0.00444    0.04160
  3 Cu    0.00050   -0.00502    0.05275
  4 Cu   -0.00458    0.00324   -0.00745
  5 Cu   -0.00007    0.02441   -0.03762
  6 Cu    0.00140   -0.00977   -0.02566
  7 Cu    0.01031    0.02366   -0.01730
  8 Cu    0.00603    0.00245    0.00245
  9 Cu    0.00022   -0.00038   -0.00010
 10 Cu   -0.00057   -0.00141   -0.00727
 11 Cu    0.00153    0.00226   -0.00760
 12 Cu    0.01139    0.00638   -0.01398
 13 Cu    0.01083   -0.00950   -0.02526
 14 Cu   -0.00219    0.02550   -0.01003
 15 Cu    0.01565    0.00756    0.01057
 16 Cu   -0.00072    0.00391    0.04855
 17 Cu    0.00519    0.00574    0.04318
 18 Cu   -0.00103    0.00480    0.04798
 19 Cu    0.00707   -0.00277    0.04088
 20 Cu   -0.00448   -0.00035   -0.01343
 21 Cu   -0.01143    0.03310   -0.02228
 22 Cu   -0.01227    0.02270   -0.00859
 23 Cu    0.00098    0.00032    0.00346
 24 Cu    0.00131    0.00320   -0.00315
 25 Cu    0.00031    0.00169    0.00001
 26 Cu    0.00216    0.00074   -0.00233
 27 Cu    0.00159    0.00582   -0.00548
 28 Cu    0.00426    0.00076   -0.01020
 29 Cu    0.00409    0.00613   -0.00632
 30 Cu    0.00667    0.00254    0.04453
 31 Cu   -0.00494   -0.00613    0.03229
 32 Cu   -0.01770    0.03783    0.06692
 33 Cu   -0.00585    0.01745   -0.02867
 34 Cu   -0.00019    0.00151    0.00022
 35 Cu   -0.00023   -0.00089   -0.00276
 36 Cu   -0.00133    0.00383   -0.01070
 37 Cu    0.01181    0.00012   -0.01205
 38 Cu    0.00385    0.01078    0.03973
 39 Cu   -0.01044    0.00006    0.04151
 40 Cu   -0.00720    0.01317   -0.03407
 41 Cu    0.00326   -0.02493    0.01111
 42 Cu    0.01824    0.02077   -0.02713
 43 Cu   -0.00011    0.00122   -0.00148
 44 Cu   -0.00066    0.00214   -0.00311
 45 Cu    0.00019   -0.00343   -0.01236
 46 Cu   -0.00110    0.00325   -0.00781
 47 Cu    0.00472    0.00369   -0.00570
 48 H     0.00647   -0.00757   -0.00184
 49 H    -0.01740   -0.01116    0.00017
 50 H     0.01421   -0.01925    0.01828
 51 H     0.01724    0.03376    0.05654
 52 H    -0.00081   -0.26037   -0.34430
 53 H    -0.00363   -0.00247    0.00395
 54 H    -0.00427   -0.00333    0.00157
 55 H     0.01483   -0.00813    0.01262
 56 H    -0.00201    0.06743    0.02157
 57 H     0.00340   -0.01177   -0.00137
 58 H    -0.00316   -0.00782    0.00030
 59 H     0.00456   -0.00975    0.00344
 60 H     0.00131   -0.00171   -0.01508
 61 H    -0.00686   -0.02603    0.00861
 62 H    -0.00446   -0.02277    0.00110
 63 H    -0.01035   -0.04333    0.01761
 64 H     0.01415   -0.03349    0.01243
 65 O     0.01640   -0.01027    0.00627
 66 O     0.00787    0.05898    0.05077
 67 O    -0.00224   -0.01237    0.00920
 68 O     0.00650   -0.02265    0.01780
 69 O    -0.00041    0.00330   -0.00177
 70 O    -0.00884   -0.01212    0.01815
 71 O    -0.02038    0.00557    0.01277
 72 O     0.01795    0.00389   -0.00099

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      H           |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.173187    1.506090   14.204546    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448030    3.721363   14.196324    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733279    1.502085   14.204485    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017683    3.720865   14.196600    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313463    4.484236   16.293672    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990440    2.288131   16.406739    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731241    4.474135   16.349969    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450374    2.260981   16.341401    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731308    5.932861   14.218370    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017096    8.176689   14.190850    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298821    5.946287   14.202478    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583451    8.178519   14.191029    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586146    6.715258   16.288796    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290962    8.946472   16.293550    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017227    6.715371   16.283454    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280294    1.507765   14.221181    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580169    3.719322   14.190239    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144107    4.483561   16.264016    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586853    2.250257   16.281699    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162112    5.950291   14.189624    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444955    8.176177   14.185105    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726623    8.922710   16.270737    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438682    6.703295   16.280968    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159752    8.933526   16.275293    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300865    1.225199   20.078214    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189900    2.101071   19.058103    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884481    2.064095   20.855308    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051651    4.097323   19.605165    ( 0.0000,  0.0000,  0.0000)
  52 H      4.087591    3.314610   17.526056    ( 0.0000,  0.0000,  0.0000)
  53 H      0.800157    3.541439   20.055215    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013469    4.711865   19.041278    ( 0.0000,  0.0000,  0.0000)
  55 H      4.536916    1.243780   20.754746    ( 0.0000,  0.0000,  0.0000)
  56 H      4.358961    3.260482   19.998351    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436842    5.777232   20.824192    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688462    6.467384   20.951131    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816390    8.655207   20.065327    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997701    8.738664   19.025722    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604215    7.807010   20.439069    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964752    8.439369   19.000352    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665107    5.492335   20.257391    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533250    7.059037   20.539477    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515350    2.116768   19.991557    ( 0.0000,  0.0000,  0.0000)
  66 O      4.028685    4.023866   19.380835    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089847    8.637814   19.961942    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906670    2.130252   21.037482    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020268    6.632113   21.056750    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831354    8.669960   19.996396    ( 0.0000,  0.0000,  0.0000)
  71 O      1.303324    4.415984   19.940003    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020477    6.235635   20.825289    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:33:51  -5.62   +inf  -266.174151    3             
iter:   2  15:34:56  -5.90  -3.82  -266.173880    2             
iter:   3  15:36:00  -6.51  -4.05  -266.173650    2             
iter:   4  15:37:05  -6.49  -4.26  -266.173568    2             
iter:   5  15:38:09  -7.24  -4.64  -266.173545    2             
iter:   6  15:39:13  -7.63  -4.64  -266.173536    2             

Converged after 6 iterations.

Dipole moment: (35.586256, 24.631834, -0.959623) |e|*Ang

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

Kinetic:       -612.556850
Potential:     +459.362215
External:        +0.000000
XC:            -123.618174
Entropy (-ST):   -0.545484
Local:          +10.912015
--------------------------
Free energy:   -266.446278
Extrapolated:  -266.173536

Fermi level: -3.10879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38687    0.23541
  0   295     -3.28541    0.21350
  0   296     -3.24248    0.19799
  0   297     -3.13380    0.14055

  1   294     -3.50135    0.24516
  1   295     -3.38279    0.23484
  1   296     -3.33986    0.22744
  1   297     -3.22569    0.19074



Forces in eV/Ang:
  0 Cu   -0.00362    0.00567    0.04710
  1 Cu    0.00579   -0.00471    0.04825
  2 Cu   -0.00173   -0.00545    0.04180
  3 Cu    0.00044   -0.00445    0.05290
  4 Cu   -0.00480    0.00459   -0.00813
  5 Cu   -0.00012    0.02358   -0.03838
  6 Cu    0.00159   -0.00842   -0.02628
  7 Cu    0.01029    0.02273   -0.01799
  8 Cu    0.00622    0.00266    0.00213
  9 Cu   -0.00006    0.00134   -0.00058
 10 Cu   -0.00079   -0.00161   -0.00775
 11 Cu    0.00150    0.00419   -0.00830
 12 Cu    0.01180    0.00765   -0.01310
 13 Cu    0.01037   -0.00933   -0.02363
 14 Cu   -0.00282    0.02660   -0.00904
 15 Cu    0.01549    0.00800    0.01228
 16 Cu   -0.00063    0.00493    0.04900
 17 Cu    0.00536    0.00516    0.04365
 18 Cu   -0.00122    0.00579    0.04835
 19 Cu    0.00698   -0.00333    0.04145
 20 Cu   -0.00449   -0.00171   -0.01354
 21 Cu   -0.01145    0.03401   -0.02243
 22 Cu   -0.01219    0.02344   -0.00868
 23 Cu    0.00097    0.00043    0.00281
 24 Cu    0.00123    0.00128   -0.00358
 25 Cu    0.00029    0.00182   -0.00070
 26 Cu    0.00210   -0.00100   -0.00293
 27 Cu    0.00165    0.00524   -0.00445
 28 Cu    0.00402   -0.00052   -0.00849
 29 Cu    0.00375    0.00581   -0.00510
 30 Cu    0.00681    0.00152    0.04482
 31 Cu   -0.00474   -0.00557    0.03243
 32 Cu   -0.01766    0.03705    0.06632
 33 Cu   -0.00585    0.01888   -0.02915
 34 Cu   -0.00006    0.00140   -0.00023
 35 Cu    0.00014    0.00091   -0.00331
 36 Cu   -0.00093    0.00475   -0.00976
 37 Cu    0.01249    0.00065   -0.01037
 38 Cu    0.00396    0.01180    0.04007
 39 Cu   -0.01053   -0.00052    0.04191
 40 Cu   -0.00714    0.01173   -0.03440
 41 Cu    0.00319   -0.02624    0.01087
 42 Cu    0.01813    0.02155   -0.02726
 43 Cu   -0.00010    0.00102   -0.00217
 44 Cu   -0.00043    0.00039   -0.00349
 45 Cu    0.00015   -0.00480   -0.00987
 46 Cu   -0.00070    0.00279   -0.00645
 47 Cu    0.00518    0.00272   -0.00367
 48 H     0.00155    0.00049   -0.00326
 49 H    -0.02521   -0.01202   -0.02206
 50 H     0.01437   -0.01926    0.01814
 51 H     0.02013    0.03342    0.05580
 52 H    -0.00111   -0.25926   -0.34302
 53 H    -0.00216   -0.00054    0.00285
 54 H    -0.00486   -0.00301   -0.00192
 55 H     0.01616   -0.00557    0.01349
 56 H    -0.00196    0.06755    0.02135
 57 H     0.00507   -0.01611   -0.00250
 58 H     0.00195   -0.00893    0.00066
 59 H     0.01227   -0.01042    0.00266
 60 H     0.00443   -0.00092   -0.03327
 61 H    -0.00716   -0.02778    0.00960
 62 H    -0.00320   -0.02174    0.00953
 63 H    -0.02313   -0.07144   -0.00359
 64 H     0.03272   -0.06548    0.02295
 65 O     0.02913   -0.01910    0.03018
 66 O     0.00514    0.05739    0.04969
 67 O    -0.00201   -0.01297    0.00096
 68 O     0.00485   -0.02624    0.01755
 69 O    -0.00787    0.00670   -0.00105
 70 O    -0.02034   -0.01552    0.03881
 71 O    -0.02021    0.00176    0.01590
 72 O     0.01260    0.06527    0.01080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173150    1.506052   14.204474    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448021    3.721362   14.196304    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733268    1.502057   14.204410    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017674    3.720864   14.196498    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313400    4.484196   16.293661    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990564    2.288000   16.406361    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731286    4.474084   16.349840    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450342    2.260868   16.341056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731289    5.932861   14.218354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017087    8.176670   14.190823    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298812    5.946259   14.202494    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583443    8.178482   14.190997    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586122    6.715212   16.288733    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290976    8.946402   16.293422    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017210    6.715367   16.283372    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280301    1.507726   14.221110    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580126    3.719311   14.190216    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144089    4.483540   16.263853    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586905    2.250203   16.281547    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162096    5.950284   14.189601    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444925    8.176156   14.185078    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726589    8.922657   16.270578    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438651    6.703236   16.280886    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159715    8.933447   16.275203    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300951    1.224797   20.078288    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190020    2.100683   19.058054    ( 0.0000,  0.0000,  0.0000)
  50 H      5.884772    2.063675   20.855450    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051921    4.097035   19.605263    ( 0.0000,  0.0000,  0.0000)
  52 H      4.088910    3.314298   17.525324    ( 0.0000,  0.0000,  0.0000)
  53 H      0.800516    3.540907   20.054867    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013959    4.711280   19.040798    ( 0.0000,  0.0000,  0.0000)
  55 H      4.537189    1.243467   20.754861    ( 0.0000,  0.0000,  0.0000)
  56 H      4.359316    3.260403   19.998442    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436973    5.776123   20.823871    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688468    6.466197   20.951182    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816519    8.654713   20.065492    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997763    8.738314   19.025690    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604340    7.806178   20.439179    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964711    8.438599   19.000432    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665211    5.491557   20.257384    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533475    7.058225   20.539661    ( 0.0000,  0.0000,  0.0000)
  65 O      7.515578    2.116393   19.991591    ( 0.0000,  0.0000,  0.0000)
  66 O      4.029005    4.023702   19.380976    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089920    8.637081   19.962159    ( 0.0000,  0.0000,  0.0000)
  68 O      4.906840    2.129859   21.037564    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020234    6.631004   21.056800    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831377    8.669507   19.996694    ( 0.0000,  0.0000,  0.0000)
  71 O      1.303782    4.415379   19.939569    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020566    6.234988   20.825419    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:43:10  -5.73   +inf  -266.174407    2             
iter:   2  15:44:15  -6.31  -3.96  -266.174215    2             
iter:   3  15:45:19  -6.84  -4.23  -266.174135    2             
iter:   4  15:46:24  -6.92  -4.27  -266.174066    2             
iter:   5  15:47:28  -7.25  -4.55  -266.174042    2             
iter:   6  15:48:33  -7.68  -4.76  -266.174037    2             

Converged after 6 iterations.

Dipole moment: (35.584334, 24.621199, -0.960493) |e|*Ang

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

Kinetic:       -612.428115
Potential:     +459.247165
External:        +0.000000
XC:            -123.629373
Entropy (-ST):   -0.545477
Local:          +10.909025
--------------------------
Free energy:   -266.446775
Extrapolated:  -266.174037

Fermi level: -3.10940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38754    0.23542
  0   295     -3.28594    0.21347
  0   296     -3.24300    0.19796
  0   297     -3.13440    0.14055

  1   294     -3.50201    0.24517
  1   295     -3.38345    0.23484
  1   296     -3.34043    0.22743
  1   297     -3.22634    0.19076



Forces in eV/Ang:
  0 Cu   -0.00364    0.00619    0.04747
  1 Cu    0.00580   -0.00503    0.04857
  2 Cu   -0.00168   -0.00491    0.04215
  3 Cu    0.00046   -0.00477    0.05326
  4 Cu   -0.00496    0.00400   -0.00884
  5 Cu   -0.00011    0.02390   -0.03906
  6 Cu    0.00170   -0.00907   -0.02705
  7 Cu    0.01030    0.02301   -0.01874
  8 Cu    0.00627    0.00262    0.00132
  9 Cu   -0.00014    0.00069   -0.00148
 10 Cu   -0.00087   -0.00176   -0.00859
 11 Cu    0.00154    0.00365   -0.00923
 12 Cu    0.01246    0.00702   -0.01110
 13 Cu    0.01111   -0.01131   -0.02144
 14 Cu   -0.00341    0.02637   -0.00730
 15 Cu    0.01515    0.00728    0.01479
 16 Cu   -0.00060    0.00435    0.04936
 17 Cu    0.00540    0.00543    0.04406
 18 Cu   -0.00124    0.00523    0.04870
 19 Cu    0.00695   -0.00302    0.04178
 20 Cu   -0.00452   -0.00119   -0.01403
 21 Cu   -0.01142    0.03384   -0.02307
 22 Cu   -0.01221    0.02309   -0.00918
 23 Cu    0.00102    0.00047    0.00218
 24 Cu    0.00119    0.00183   -0.00433
 25 Cu    0.00024    0.00189   -0.00152
 26 Cu    0.00207   -0.00034   -0.00361
 27 Cu    0.00154    0.00548   -0.00277
 28 Cu    0.00349    0.00030   -0.00545
 29 Cu    0.00337    0.00659   -0.00273
 30 Cu    0.00677    0.00211    0.04519
 31 Cu   -0.00477   -0.00589    0.03283
 32 Cu   -0.01771    0.03732    0.06555
 33 Cu   -0.00586    0.01839   -0.02970
 34 Cu    0.00006    0.00128   -0.00103
 35 Cu    0.00023    0.00024   -0.00417
 36 Cu   -0.00091    0.00378   -0.00771
 37 Cu    0.01249    0.00032   -0.00693
 38 Cu    0.00395    0.01124    0.04045
 39 Cu   -0.01054   -0.00021    0.04223
 40 Cu   -0.00717    0.01231   -0.03499
 41 Cu    0.00320   -0.02566    0.01031
 42 Cu    0.01809    0.02117   -0.02784
 43 Cu   -0.00008    0.00100   -0.00303
 44 Cu   -0.00034    0.00105   -0.00414
 45 Cu    0.00042   -0.00438   -0.00571
 46 Cu   -0.00014    0.00338   -0.00442
 47 Cu    0.00556    0.00359   -0.00097
 48 H     0.00191   -0.00026   -0.00306
 49 H    -0.02363   -0.01259   -0.01771
 50 H     0.00979   -0.01876    0.01877
 51 H     0.02143    0.03321    0.05553
 52 H    -0.00172   -0.25836   -0.34157
 53 H    -0.00229   -0.00071    0.00282
 54 H    -0.00471   -0.00365   -0.00052
 55 H     0.01408   -0.00934    0.01215
 56 H    -0.00163    0.06591    0.02210
 57 H     0.00285   -0.01167   -0.00134
 58 H     0.00308   -0.00811    0.00068
 59 H     0.00956   -0.01053    0.00323
 60 H     0.00155   -0.00189   -0.01857
 61 H    -0.00717   -0.02714    0.00967
 62 H    -0.00208   -0.02008    0.01648
 63 H    -0.02222   -0.06789   -0.00164
 64 H     0.02970   -0.05962    0.02140
 65 O     0.02950   -0.01944    0.03136
 66 O     0.00492    0.06014    0.04950
 67 O    -0.00537   -0.01397   -0.00864
 68 O     0.01082   -0.02122    0.01539
 69 O    -0.00674    0.00321   -0.00367
 70 O    -0.01775   -0.01077    0.02633
 71 O    -0.02503    0.00405    0.01699
 72 O     0.01291    0.06853    0.01128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173109    1.506010   14.204373    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448006    3.721367   14.196266    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733252    1.502021   14.204303    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017663    3.720874   14.196353    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313355    4.484165   16.293638    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990696    2.287804   16.405927    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731297    4.474031   16.349707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450302    2.260733   16.340685    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731267    5.932862   14.218324    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017074    8.176637   14.190774    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298801    5.946226   14.202497    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583434    8.178430   14.190945    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586096    6.715157   16.288662    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290985    8.946316   16.293294    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017180    6.715372   16.283285    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280312    1.507679   14.221011    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580079    3.719304   14.190174    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144086    4.483507   16.263664    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586985    2.250133   16.281382    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162076    5.950273   14.189558    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444892    8.176125   14.185034    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726545    8.922594   16.270435    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438624    6.703165   16.280802    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159683    8.933357   16.275129    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300986    1.224432   20.078358    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190046    2.100197   19.057667    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885105    2.063172   20.855620    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052287    4.096678   19.605354    ( 0.0000,  0.0000,  0.0000)
  52 H      4.090461    3.313934   17.524468    ( 0.0000,  0.0000,  0.0000)
  53 H      0.800972    3.540291   20.054430    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014533    4.710580   19.040169    ( 0.0000,  0.0000,  0.0000)
  55 H      4.537529    1.243121   20.755010    ( 0.0000,  0.0000,  0.0000)
  56 H      4.359740    3.260287   19.998548    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437151    5.774746   20.823479    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688564    6.464780   20.951250    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816802    8.654108   20.065683    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997879    8.737907   19.025411    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604476    7.805152   20.439328    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964686    8.437695   19.000678    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665133    5.490209   20.257055    ( 0.0000,  0.0000,  0.0000)
  64 H      4.534025    7.056775   20.540044    ( 0.0000,  0.0000,  0.0000)
  65 O      7.516056    2.115808   19.992003    ( 0.0000,  0.0000,  0.0000)
  66 O      4.029354    4.023472   19.381113    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089953    8.636259   19.962269    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907017    2.129378   21.037611    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020275    6.629766   21.056832    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831226    8.668994   19.997326    ( 0.0000,  0.0000,  0.0000)
  71 O      1.304221    4.414662   19.939145    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020586    6.235162   20.825733    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:52:30  -5.56   +inf  -266.174945    2             
iter:   2  15:53:35  -6.83  -4.06  -266.174801    2             
iter:   3  15:54:39  -6.77  -4.23  -266.174741    2             
iter:   4  15:55:44  -6.76  -4.20  -266.174665    2             
iter:   5  15:56:48  -6.92  -4.43  -266.174644    2             
iter:   6  15:57:52  -7.16  -4.53  -266.174653    2             
iter:   7  15:58:57  -7.17  -4.67  -266.174685    2             
iter:   8  16:00:01  -8.43  -5.04  -266.174684    2             

Converged after 8 iterations.

Dipole moment: (35.585564, 24.607776, -0.962730) |e|*Ang

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

Kinetic:       -612.958061
Potential:     +459.718991
External:        +0.000000
XC:            -123.572520
Entropy (-ST):   -0.545388
Local:          +10.909600
--------------------------
Free energy:   -266.447378
Extrapolated:  -266.174684

Fermi level: -3.11130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.38956    0.23543
  0   295     -3.28775    0.21344
  0   296     -3.24474    0.19789
  0   297     -3.13618    0.14047

  1   294     -3.50401    0.24517
  1   295     -3.38539    0.23485
  1   296     -3.34232    0.22743
  1   297     -3.22827    0.19077



Forces in eV/Ang:
  0 Cu   -0.00382    0.00604    0.04687
  1 Cu    0.00573   -0.00483    0.04802
  2 Cu   -0.00164   -0.00521    0.04138
  3 Cu    0.00053   -0.00466    0.05279
  4 Cu   -0.00491    0.00386   -0.00747
  5 Cu   -0.00013    0.02378   -0.03777
  6 Cu    0.00144   -0.00927   -0.02556
  7 Cu    0.01020    0.02329   -0.01719
  8 Cu    0.00584    0.00240    0.00203
  9 Cu    0.00044    0.00046   -0.00085
 10 Cu   -0.00011   -0.00173   -0.00779
 11 Cu    0.00187    0.00307   -0.00718
 12 Cu    0.01250    0.00603   -0.00832
 13 Cu    0.01382   -0.01192   -0.02042
 14 Cu   -0.00252    0.02688   -0.00530
 15 Cu    0.01517    0.00761    0.01632
 16 Cu   -0.00067    0.00452    0.04829
 17 Cu    0.00562    0.00543    0.04291
 18 Cu   -0.00127    0.00539    0.04789
 19 Cu    0.00687   -0.00319    0.04076
 20 Cu   -0.00433   -0.00118   -0.01266
 21 Cu   -0.01155    0.03373   -0.02182
 22 Cu   -0.01222    0.02318   -0.00798
 23 Cu    0.00129    0.00029    0.00308
 24 Cu    0.00129    0.00234   -0.00300
 25 Cu    0.00020    0.00159    0.00006
 26 Cu    0.00188   -0.00019   -0.00234
 27 Cu    0.00085    0.00456   -0.00108
 28 Cu    0.00300    0.00111   -0.00367
 29 Cu    0.00388    0.00572   -0.00047
 30 Cu    0.00692    0.00196    0.04435
 31 Cu   -0.00477   -0.00582    0.03209
 32 Cu   -0.01764    0.03720    0.06688
 33 Cu   -0.00571    0.01827   -0.02850
 34 Cu   -0.00021    0.00152    0.00053
 35 Cu   -0.00057   -0.00008   -0.00250
 36 Cu   -0.00196    0.00347   -0.00432
 37 Cu    0.01054    0.00126   -0.00303
 38 Cu    0.00406    0.01150    0.03943
 39 Cu   -0.01067   -0.00026    0.04130
 40 Cu   -0.00705    0.01243   -0.03371
 41 Cu    0.00286   -0.02564    0.01147
 42 Cu    0.01818    0.02123   -0.02672
 43 Cu   -0.00035    0.00116   -0.00197
 44 Cu   -0.00023    0.00115   -0.00331
 45 Cu    0.00171   -0.00417   -0.00368
 46 Cu    0.00007    0.00274   -0.00280
 47 Cu    0.00492    0.00354   -0.00044
 48 H     0.00864   -0.01186   -0.00141
 49 H    -0.01087   -0.01188    0.01939
 50 H     0.00434   -0.01770    0.01966
 51 H     0.02045    0.03349    0.05570
 52 H    -0.00258   -0.25695   -0.33963
 53 H    -0.00440   -0.00365    0.00376
 54 H    -0.00355   -0.00528    0.00597
 55 H     0.00976   -0.01671    0.00952
 56 H    -0.00149    0.06397    0.02293
 57 H    -0.00215   -0.00026    0.00181
 58 H    -0.00167   -0.00549    0.00021
 59 H    -0.00503   -0.00998    0.00464
 60 H    -0.00563   -0.00425    0.02254
 61 H    -0.00647   -0.02329    0.00802
 62 H    -0.00252   -0.02019    0.01238
 63 H    -0.00328   -0.02542    0.03045
 64 H    -0.00113   -0.00689    0.00357
 65 O     0.00773   -0.00485   -0.00964
 66 O     0.00838    0.06481    0.04519
 67 O    -0.00943   -0.01780   -0.00512
 68 O     0.02105   -0.01076    0.01489
 69 O     0.00576   -0.00926   -0.00828
 70 O     0.00498   -0.00196   -0.02242
 71 O    -0.02972    0.01225    0.01142
 72 O     0.02354   -0.03395   -0.00676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173056    1.505959   14.204247    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447993    3.721377   14.196217    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733241    1.501974   14.204171    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017657    3.720886   14.196184    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313333    4.484130   16.293643    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990876    2.287523   16.405446    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731280    4.473986   16.349599    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450253    2.260577   16.340308    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731245    5.932860   14.218292    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017058    8.176596   14.190718    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298786    5.946183   14.202507    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583418    8.178364   14.190886    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586058    6.715079   16.288606    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290982    8.946224   16.293192    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017141    6.715377   16.283225    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280325    1.507625   14.220900    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580015    3.719298   14.190131    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144084    4.483455   16.263495    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587071    2.250057   16.281259    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162047    5.950259   14.189505    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444856    8.176083   14.184981    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726509    8.922523   16.270343    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438606    6.703071   16.280737    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159650    8.933254   16.275083    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301057    1.223943   20.078449    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190144    2.099602   19.057414    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885411    2.062580   20.855838    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052761    4.096236   19.605439    ( 0.0000,  0.0000,  0.0000)
  52 H      4.092280    3.313502   17.523461    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801519    3.539531   20.053898    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015228    4.709717   19.039449    ( 0.0000,  0.0000,  0.0000)
  55 H      4.537887    1.242624   20.755161    ( 0.0000,  0.0000,  0.0000)
  56 H      4.360250    3.260096   19.998685    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437313    5.773215   20.823046    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688697    6.463122   20.951331    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817056    8.653374   20.065929    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997955    8.737396   19.025443    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604633    7.803945   20.439500    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964674    8.436626   19.001068    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665115    5.488795   20.256813    ( 0.0000,  0.0000,  0.0000)
  64 H      4.534514    7.055329   20.540404    ( 0.0000,  0.0000,  0.0000)
  65 O      7.516523    2.115184   19.992278    ( 0.0000,  0.0000,  0.0000)
  66 O      4.029792    4.023230   19.381182    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089877    8.635271   19.962299    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907361    2.128943   21.037612    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020218    6.628187   21.056773    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831200    8.668537   19.997641    ( 0.0000,  0.0000,  0.0000)
  71 O      1.304569    4.413927   19.938651    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020677    6.234808   20.826001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:01:50  -5.54   +inf  -266.175448    2             
iter:   2  16:02:54  -6.06  -3.92  -266.175408    2             
iter:   3  16:03:59  -6.81  -4.03  -266.175214    2             
iter:   4  16:05:03  -6.04  -4.36  -266.175296    2             
iter:   5  16:06:07  -6.93  -4.49  -266.175228    2             
iter:   6  16:07:12  -6.86  -4.60  -266.175207    2             
iter:   7  16:08:16  -7.61  -4.87  -266.175200    2             

Converged after 7 iterations.

Dipole moment: (35.581399, 24.590788, -0.963558) |e|*Ang

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

Kinetic:       -612.793190
Potential:     +459.572706
External:        +0.000000
XC:            -123.593763
Entropy (-ST):   -0.545390
Local:          +10.911741
--------------------------
Free energy:   -266.447895
Extrapolated:  -266.175200

Fermi level: -3.11191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39023    0.23544
  0   295     -3.28833    0.21344
  0   296     -3.24531    0.19787
  0   297     -3.13677    0.14046

  1   294     -3.50474    0.24518
  1   295     -3.38605    0.23486
  1   296     -3.34291    0.22743
  1   297     -3.22890    0.19078



Forces in eV/Ang:
  0 Cu   -0.00375    0.00577    0.04718
  1 Cu    0.00579   -0.00476    0.04823
  2 Cu   -0.00165   -0.00543    0.04180
  3 Cu    0.00049   -0.00451    0.05302
  4 Cu   -0.00519    0.00439   -0.00879
  5 Cu   -0.00012    0.02345   -0.03896
  6 Cu    0.00173   -0.00884   -0.02706
  7 Cu    0.01028    0.02266   -0.01862
  8 Cu    0.00615    0.00233    0.00196
  9 Cu    0.00047    0.00058   -0.00109
 10 Cu   -0.00057   -0.00162   -0.00796
 11 Cu    0.00165    0.00374   -0.00726
 12 Cu    0.01243    0.00611   -0.00849
 13 Cu    0.01399   -0.01186   -0.02078
 14 Cu   -0.00270    0.02665   -0.00491
 15 Cu    0.01494    0.00808    0.01660
 16 Cu   -0.00057    0.00478    0.04894
 17 Cu    0.00553    0.00519    0.04368
 18 Cu   -0.00129    0.00568    0.04840
 19 Cu    0.00688   -0.00331    0.04147
 20 Cu   -0.00452   -0.00167   -0.01368
 21 Cu   -0.01150    0.03432   -0.02296
 22 Cu   -0.01229    0.02338   -0.00906
 23 Cu    0.00149    0.00019    0.00264
 24 Cu    0.00126    0.00160   -0.00355
 25 Cu   -0.00010    0.00173   -0.00060
 26 Cu    0.00208   -0.00049   -0.00266
 27 Cu    0.00069    0.00426   -0.00210
 28 Cu    0.00348    0.00096   -0.00440
 29 Cu    0.00389    0.00494   -0.00089
 30 Cu    0.00685    0.00173    0.04482
 31 Cu   -0.00479   -0.00563    0.03248
 32 Cu   -0.01777    0.03687    0.06559
 33 Cu   -0.00578    0.01887   -0.02952
 34 Cu    0.00007    0.00149    0.00020
 35 Cu   -0.00030    0.00025   -0.00294
 36 Cu   -0.00159    0.00310   -0.00455
 37 Cu    0.01088    0.00151   -0.00299
 38 Cu    0.00398    0.01173    0.03999
 39 Cu   -0.01059   -0.00045    0.04191
 40 Cu   -0.00712    0.01197   -0.03484
 41 Cu    0.00306   -0.02605    0.01054
 42 Cu    0.01815    0.02138   -0.02766
 43 Cu   -0.00023    0.00119   -0.00256
 44 Cu   -0.00032    0.00080   -0.00351
 45 Cu    0.00132   -0.00430   -0.00482
 46 Cu    0.00034    0.00231   -0.00384
 47 Cu    0.00501    0.00388   -0.00186
 48 H     0.01365   -0.02079   -0.00051
 49 H    -0.00202   -0.01163    0.04494
 50 H     0.00679   -0.01726    0.01921
 51 H     0.01906    0.03379    0.05553
 52 H    -0.00345   -0.25561   -0.33870
 53 H    -0.00628   -0.00654    0.00415
 54 H    -0.00301   -0.00632    0.00835
 55 H     0.00853   -0.01678    0.00906
 56 H    -0.00153    0.06369    0.02199
 57 H    -0.00332    0.00296    0.00259
 58 H    -0.00475   -0.00388   -0.00015
 59 H    -0.01342   -0.00945    0.00497
 60 H    -0.00801   -0.00490    0.03571
 61 H    -0.00593   -0.02020    0.00623
 62 H    -0.00447   -0.02309   -0.00176
 63 H     0.01064    0.00506    0.05385
 64 H    -0.02264    0.02930   -0.00916
 65 O    -0.00860    0.00693   -0.04016
 66 O     0.01071    0.06551    0.04763
 67 O    -0.01039   -0.01810    0.01300
 68 O     0.01789   -0.00883    0.01381
 69 O     0.01322   -0.01127   -0.00920
 70 O     0.01827    0.00327   -0.03935
 71 O    -0.03158    0.01803    0.00925
 72 O     0.03137   -0.11333   -0.02173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172996    1.505899   14.204094    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447981    3.721393   14.196152    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733229    1.501919   14.204008    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017652    3.720914   14.195991    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313335    4.484093   16.293676    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991112    2.287150   16.404914    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731227    4.473951   16.349526    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450190    2.260407   16.339932    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731226    5.932854   14.218251    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017039    8.176535   14.190646    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298762    5.946132   14.202515    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583400    8.178276   14.190815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586002    6.714972   16.288552    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290972    8.946123   16.293107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017092    6.715368   16.283191    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280342    1.507563   14.220774    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579937    3.719298   14.190082    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144088    4.483377   16.263344    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587168    2.249979   16.281185    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162010    5.950242   14.189432    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444816    8.176025   14.184916    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726474    8.922439   16.270288    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438601    6.702947   16.280678    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159616    8.933143   16.275047    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301253    1.223168   20.078577    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190467    2.098888   19.057732    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885725    2.061896   20.856103    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053337    4.095702   19.605512    ( 0.0000,  0.0000,  0.0000)
  52 H      4.094382    3.312983   17.522262    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802135    3.538564   20.053265    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016064    4.708655   19.038666    ( 0.0000,  0.0000,  0.0000)
  55 H      4.538248    1.241955   20.755308    ( 0.0000,  0.0000,  0.0000)
  56 H      4.360855    3.259821   19.998841    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437436    5.771571   20.822582    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688819    6.461224   20.951420    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817137    8.652507   20.066241    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997945    8.736760   19.026044    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604822    7.802589   20.439668    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964645    8.435325   19.001387    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665393    5.487810   20.257055    ( 0.0000,  0.0000,  0.0000)
  64 H      4.534578    7.054483   20.540530    ( 0.0000,  0.0000,  0.0000)
  65 O      7.516708    2.114708   19.991898    ( 0.0000,  0.0000,  0.0000)
  66 O      4.030366    4.022988   19.381219    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089664    8.634091   19.962532    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907843    2.128590   21.037547    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019928    6.626193   21.056597    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831537    8.668229   19.997316    ( 0.0000,  0.0000,  0.0000)
  71 O      1.304789    4.413266   19.938038    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020977    6.232544   20.825965    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:11:10  -5.45   +inf  -266.176243    2             
iter:   2  16:12:14  -6.45  -4.08  -266.176158    2             
iter:   3  16:13:19  -7.29  -4.15  -266.176117    2             
iter:   4  16:14:23  -6.49  -4.37  -266.176088    2             
iter:   5  16:15:27  -7.20  -4.48  -266.176059    2             
iter:   6  16:16:32  -7.48  -4.72  -266.176056    2             

Converged after 6 iterations.

Dipole moment: (35.564233, 24.571391, -0.963597) |e|*Ang

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

Kinetic:       -612.677423
Potential:     +459.481091
External:        +0.000000
XC:            -123.620605
Entropy (-ST):   -0.545379
Local:          +10.913570
--------------------------
Free energy:   -266.448745
Extrapolated:  -266.176056

Fermi level: -3.11197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39038    0.23545
  0   295     -3.28839    0.21343
  0   296     -3.24533    0.19786
  0   297     -3.13691    0.14050

  1   294     -3.50486    0.24518
  1   295     -3.38620    0.23487
  1   296     -3.34298    0.22743
  1   297     -3.22899    0.19080



Forces in eV/Ang:
  0 Cu   -0.00372    0.00649    0.04729
  1 Cu    0.00587   -0.00527    0.04814
  2 Cu   -0.00160   -0.00461    0.04174
  3 Cu    0.00047   -0.00499    0.05292
  4 Cu   -0.00539    0.00350   -0.01015
  5 Cu   -0.00010    0.02377   -0.04007
  6 Cu    0.00198   -0.00977   -0.02814
  7 Cu    0.01036    0.02288   -0.01970
  8 Cu    0.00630    0.00233    0.00376
  9 Cu    0.00047   -0.00092    0.00077
 10 Cu   -0.00095   -0.00169   -0.00611
 11 Cu    0.00144    0.00257   -0.00563
 12 Cu    0.01170    0.00571   -0.01168
 13 Cu    0.01208   -0.01146   -0.02405
 14 Cu   -0.00324    0.02484   -0.00434
 15 Cu    0.01483    0.00772    0.01600
 16 Cu   -0.00051    0.00401    0.04899
 17 Cu    0.00551    0.00561    0.04368
 18 Cu   -0.00130    0.00493    0.04827
 19 Cu    0.00687   -0.00283    0.04151
 20 Cu   -0.00460   -0.00085   -0.01462
 21 Cu   -0.01138    0.03414   -0.02403
 22 Cu   -0.01241    0.02284   -0.00997
 23 Cu    0.00164    0.00013    0.00391
 24 Cu    0.00134    0.00283   -0.00232
 25 Cu   -0.00014    0.00200    0.00027
 26 Cu    0.00207    0.00101   -0.00144
 27 Cu    0.00084    0.00554   -0.00336
 28 Cu    0.00435    0.00095   -0.00749
 29 Cu    0.00396    0.00503   -0.00279
 30 Cu    0.00677    0.00258    0.04494
 31 Cu   -0.00485   -0.00604    0.03275
 32 Cu   -0.01791    0.03716    0.06437
 33 Cu   -0.00592    0.01815   -0.03037
 34 Cu    0.00052    0.00119    0.00135
 35 Cu    0.00009   -0.00118   -0.00181
 36 Cu   -0.00015    0.00177   -0.00654
 37 Cu    0.01267    0.00028   -0.00850
 38 Cu    0.00392    0.01093    0.04000
 39 Cu   -0.01056   -0.00002    0.04185
 40 Cu   -0.00725    0.01287   -0.03604
 41 Cu    0.00320   -0.02511    0.00961
 42 Cu    0.01809    0.02083   -0.02866
 43 Cu   -0.00024    0.00110   -0.00153
 44 Cu   -0.00023    0.00231   -0.00210
 45 Cu    0.00035   -0.00283   -0.00886
 46 Cu    0.00034    0.00268   -0.00488
 47 Cu    0.00535    0.00513   -0.00289
 48 H     0.00873   -0.01287   -0.00177
 49 H    -0.01185   -0.01324    0.01640
 50 H     0.01432   -0.01771    0.01838
 51 H     0.02062    0.03338    0.05396
 52 H    -0.00447   -0.25408   -0.33707
 53 H    -0.00514   -0.00512    0.00315
 54 H    -0.00400   -0.00567    0.00186
 55 H     0.01183   -0.00743    0.01221
 56 H    -0.00299    0.06643    0.01786
 57 H     0.00243   -0.00875   -0.00073
 58 H    -0.00036   -0.00412    0.00029
 59 H    -0.00345   -0.00974    0.00400
 60 H    -0.00072   -0.00264   -0.00705
 61 H    -0.00722   -0.02190    0.00718
 62 H    -0.00498   -0.02477   -0.00515
 63 H    -0.00447   -0.02657    0.02952
 64 H     0.00253   -0.01327    0.00573
 65 O     0.01184   -0.00636   -0.00477
 66 O     0.00519    0.05641    0.04301
 67 O    -0.00559   -0.01611    0.01733
 68 O     0.00403   -0.02234    0.01583
 69 O    -0.00029    0.00380   -0.00264
 70 O    -0.00203   -0.00755    0.01430
 71 O    -0.02578    0.00986    0.01428
 72 O     0.02109   -0.02070   -0.00570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172929    1.505827   14.203947    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447971    3.721387   14.196108    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733206    1.501851   14.203847    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017644    3.720934   14.195804    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313355    4.484045   16.293680    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991372    2.286675   16.404262    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731118    4.473894   16.349509    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450108    2.260212   16.339548    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731215    5.932841   14.218225    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017017    8.176473   14.190581    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298725    5.946075   14.202539    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583377    8.178194   14.190757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585926    6.714854   16.288474    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290971    8.946014   16.292982    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017032    6.715347   16.283149    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280373    1.507487   14.220656    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579850    3.719277   14.190051    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144130    4.483238   16.263175    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587314    2.249875   16.281061    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161962    5.950220   14.189356    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444773    8.175977   14.184866    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726421    8.922372   16.270198    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438610    6.702791   16.280605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159586    8.933047   16.275001    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301504    1.222197   20.078727    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190873    2.097988   19.058182    ( 0.0000,  0.0000,  0.0000)
  50 H      5.886215    2.061085   20.856408    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054084    4.095033   19.605527    ( 0.0000,  0.0000,  0.0000)
  52 H      4.096824    3.312368   17.520842    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802863    3.537361   20.052480    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017060    4.707352   19.037660    ( 0.0000,  0.0000,  0.0000)
  55 H      4.538685    1.241265   20.755517    ( 0.0000,  0.0000,  0.0000)
  56 H      4.361553    3.259487   19.998936    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437633    5.769538   20.822006    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689022    6.459016   20.951528    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817210    8.651466   20.066619    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997979    8.736013   19.026463    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605025    7.801008   20.439852    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964584    8.433696   19.001541    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665724    5.486691   20.257387    ( 0.0000,  0.0000,  0.0000)
  64 H      4.534631    7.053495   20.540672    ( 0.0000,  0.0000,  0.0000)
  65 O      7.516962    2.114145   19.991419    ( 0.0000,  0.0000,  0.0000)
  66 O      4.031002    4.022546   19.381118    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089378    8.632715   19.963121    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908210    2.128052   21.037444    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019628    6.623998   21.056410    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831910    8.667882   19.997311    ( 0.0000,  0.0000,  0.0000)
  71 O      1.304966    4.412530   19.937374    ( 0.0000,  0.0000,  0.0000)
  72 O      5.021327    6.229803   20.825885    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:21:34  -5.30   +inf  -266.176990    2             
iter:   2  16:22:38  -6.68  -4.09  -266.176902    2             
iter:   3  16:23:43  -6.97  -4.23  -266.176886    2             
iter:   4  16:24:47  -6.42  -4.19  -266.176834    2             
iter:   5  16:25:52  -7.04  -4.39  -266.176813    2             
iter:   6  16:26:56  -7.12  -4.63  -266.176808    2             
iter:   7  16:28:00  -7.14  -4.73  -266.176817    2             
iter:   8  16:29:05  -8.16  -4.94  -266.176818    2             

Converged after 8 iterations.

Dipole moment: (35.545042, 24.544688, -0.964091) |e|*Ang

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

Kinetic:       -612.768672
Potential:     +459.570658
External:        +0.000000
XC:            -123.617620
Entropy (-ST):   -0.545334
Local:          +10.911483
--------------------------
Free energy:   -266.449485
Extrapolated:  -266.176818

Fermi level: -3.11220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39069    0.23546
  0   295     -3.28859    0.21342
  0   296     -3.24540    0.19779
  0   297     -3.13706    0.14046

  1   294     -3.50524    0.24519
  1   295     -3.38648    0.23488
  1   296     -3.34322    0.22743
  1   297     -3.22928    0.19082



Forces in eV/Ang:
  0 Cu   -0.00389    0.00592    0.04739
  1 Cu    0.00573   -0.00477    0.04832
  2 Cu   -0.00161   -0.00534    0.04174
  3 Cu    0.00061   -0.00462    0.05329
  4 Cu   -0.00538    0.00387   -0.00885
  5 Cu   -0.00017    0.02335   -0.03890
  6 Cu    0.00160   -0.00958   -0.02685
  7 Cu    0.01014    0.02301   -0.01835
  8 Cu    0.00586    0.00222    0.00291
  9 Cu    0.00082   -0.00014   -0.00050
 10 Cu    0.00028   -0.00166   -0.00663
 11 Cu    0.00183    0.00201   -0.00406
 12 Cu    0.01134    0.00368   -0.00907
 13 Cu    0.01588   -0.01035   -0.02396
 14 Cu    0.00042    0.02457   -0.00573
 15 Cu    0.01605    0.00745    0.01598
 16 Cu   -0.00071    0.00461    0.04857
 17 Cu    0.00565    0.00536    0.04329
 18 Cu   -0.00123    0.00552    0.04831
 19 Cu    0.00681   -0.00332    0.04106
 20 Cu   -0.00430   -0.00146   -0.01323
 21 Cu   -0.01172    0.03428   -0.02299
 22 Cu   -0.01234    0.02330   -0.00857
 23 Cu    0.00118    0.00011    0.00342
 24 Cu    0.00121    0.00303   -0.00183
 25 Cu    0.00034    0.00168    0.00070
 26 Cu    0.00226    0.00023   -0.00129
 27 Cu    0.00139    0.00450   -0.00053
 28 Cu    0.00380    0.00126   -0.00442
 29 Cu    0.00484    0.00485   -0.00047
 30 Cu    0.00696    0.00192    0.04471
 31 Cu   -0.00484   -0.00582    0.03254
 32 Cu   -0.01767    0.03675    0.06564
 33 Cu   -0.00565    0.01846   -0.02901
 34 Cu   -0.00007    0.00174    0.00200
 35 Cu   -0.00055   -0.00068   -0.00108
 36 Cu   -0.00353    0.00345   -0.00408
 37 Cu    0.00856    0.00180   -0.00510
 38 Cu    0.00406    0.01167    0.03961
 39 Cu   -0.01065   -0.00027    0.04184
 40 Cu   -0.00694    0.01240   -0.03452
 41 Cu    0.00254   -0.02572    0.01091
 42 Cu    0.01828    0.02130   -0.02723
 43 Cu   -0.00029    0.00118   -0.00116
 44 Cu   -0.00025    0.00125   -0.00259
 45 Cu    0.00230   -0.00405   -0.00586
 46 Cu   -0.00101    0.00309   -0.00301
 47 Cu    0.00419    0.00289   -0.00054
 48 H     0.00087   -0.00010   -0.00395
 49 H    -0.02537   -0.01342   -0.02041
 50 H     0.01100   -0.01565    0.01810
 51 H     0.01621    0.03478    0.05420
 52 H    -0.00533   -0.25262   -0.33385
 53 H    -0.00529    0.00066    0.00281
 54 H    -0.00687   -0.00377   -0.00043
 55 H     0.01153   -0.00493    0.01177
 56 H    -0.00316    0.06710    0.01562
 57 H     0.00451   -0.01183   -0.00226
 58 H     0.00278   -0.00348   -0.00038
 59 H     0.00883   -0.00840    0.00210
 60 H     0.00249   -0.00073   -0.02829
 61 H    -0.01028   -0.02468    0.01006
 62 H    -0.00258   -0.01958    0.01282
 63 H    -0.02428   -0.06776   -0.00383
 64 H     0.03214   -0.06323    0.02225
 65 O     0.03188   -0.01798    0.03685
 66 O     0.00612    0.05351    0.04842
 67 O    -0.00289   -0.01706   -0.00742
 68 O     0.00905   -0.02154    0.01576
 69 O    -0.00599    0.00691   -0.00120
 70 O    -0.01859   -0.01382    0.03698
 71 O    -0.02545    0.00529    0.01960
 72 O     0.00974    0.07660    0.01028

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172844    1.505739   14.203788    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447971    3.721373   14.196059    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733201    1.501770   14.203679    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017641    3.720932   14.195663    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313385    4.483939   16.293713    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991742    2.286120   16.403493    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731031    4.473812   16.349522    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450033    2.259987   16.339159    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731200    5.932820   14.218206    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016988    8.176416   14.190535    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298686    5.946005   14.202592    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583353    8.178100   14.190716    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585843    6.714702   16.288438    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290965    8.945905   16.292885    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016982    6.715307   16.283154    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280405    1.507409   14.220566    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579736    3.719242   14.190059    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144132    4.483073   16.263044    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587417    2.249776   16.280961    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161900    5.950194   14.189289    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444723    8.175917   14.184821    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726393    8.922295   16.270140    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438604    6.702613   16.280563    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159535    8.932918   16.275003    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301634    1.221308   20.078849    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191051    2.096874   19.057909    ( 0.0000,  0.0000,  0.0000)
  50 H      5.886829    2.060175   20.856752    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054923    4.094237   19.605476    ( 0.0000,  0.0000,  0.0000)
  52 H      4.099623    3.311632   17.519201    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803716    3.536029   20.051514    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018164    4.705822   19.036343    ( 0.0000,  0.0000,  0.0000)
  55 H      4.539206    1.240611   20.755788    ( 0.0000,  0.0000,  0.0000)
  56 H      4.362354    3.259103   19.998910    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437968    5.766993   20.821265    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689395    6.456475   20.951641    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817572    8.650261   20.067023    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998139    8.735188   19.026160    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605169    7.799109   20.440121    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964544    8.431821   19.001930    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665635    5.484422   20.257016    ( 0.0000,  0.0000,  0.0000)
  64 H      4.535382    7.051141   20.541229    ( 0.0000,  0.0000,  0.0000)
  65 O      7.517768    2.113207   19.991816    ( 0.0000,  0.0000,  0.0000)
  66 O      4.031737    4.021807   19.380996    ( 0.0000,  0.0000,  0.0000)
  67 O      1.089076    8.631098   19.963527    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908565    2.127315   21.037300    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019461    6.621663   21.056247    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831924    8.667340   19.998218    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305105    4.411601   19.936769    ( 0.0000,  0.0000,  0.0000)
  72 O      5.021465    6.228853   20.826139    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:30:54  -5.14   +inf  -266.178704    2             
iter:   2  16:31:59  -5.59  -3.69  -266.178472    2             
iter:   3  16:33:03  -6.40  -3.80  -266.177920    2             
iter:   4  16:34:08  -6.07  -4.17  -266.177893    3             
iter:   5  16:35:12  -6.73  -4.32  -266.177926    2             
iter:   6  16:36:17  -7.01  -4.36  -266.177888    2             
iter:   7  16:37:21  -6.59  -4.61  -266.177856    2             
iter:   8  16:38:26  -7.83  -4.85  -266.177848    2             

Converged after 8 iterations.

Dipole moment: (35.534014, 24.512120, -0.964413) |e|*Ang

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

Kinetic:       -612.567970
Potential:     +459.387019
External:        +0.000000
XC:            -123.632513
Entropy (-ST):   -0.545346
Local:          +10.908290
--------------------------
Free energy:   -266.450521
Extrapolated:  -266.177848

Fermi level: -3.11329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39186    0.23547
  0   295     -3.28965    0.21342
  0   296     -3.24650    0.19780
  0   297     -3.13812    0.14044

  1   294     -3.50650    0.24519
  1   295     -3.38764    0.23489
  1   296     -3.34429    0.22743
  1   297     -3.23032    0.19080



Forces in eV/Ang:
  0 Cu   -0.00384    0.00583    0.04492
  1 Cu    0.00576   -0.00499    0.04616
  2 Cu   -0.00150   -0.00544    0.03971
  3 Cu    0.00051   -0.00471    0.05054
  4 Cu   -0.00529    0.00428   -0.01080
  5 Cu    0.00015    0.02313   -0.04123
  6 Cu    0.00207   -0.00935   -0.02910
  7 Cu    0.01068    0.02224   -0.02063
  8 Cu    0.00685    0.00233    0.00258
  9 Cu    0.00112   -0.00103   -0.00120
 10 Cu   -0.00113   -0.00127   -0.00819
 11 Cu    0.00104    0.00324   -0.00614
 12 Cu    0.00900    0.00484   -0.01122
 13 Cu    0.01294   -0.00715   -0.02686
 14 Cu    0.00129    0.02328   -0.00848
 15 Cu    0.01602    0.00822    0.01352
 16 Cu   -0.00031    0.00465    0.04730
 17 Cu    0.00571    0.00517    0.04206
 18 Cu   -0.00146    0.00558    0.04633
 19 Cu    0.00672   -0.00307    0.03966
 20 Cu   -0.00492   -0.00152   -0.01522
 21 Cu   -0.01123    0.03464   -0.02487
 22 Cu   -0.01275    0.02300   -0.01091
 23 Cu    0.00222   -0.00041    0.00242
 24 Cu    0.00164    0.00210   -0.00382
 25 Cu   -0.00083    0.00205   -0.00118
 26 Cu    0.00190    0.00062   -0.00237
 27 Cu    0.00124    0.00540   -0.00332
 28 Cu    0.00622   -0.00163   -0.00802
 29 Cu    0.00487    0.00372   -0.00333
 30 Cu    0.00679    0.00195    0.04298
 31 Cu   -0.00481   -0.00570    0.03051
 32 Cu   -0.01858    0.03670    0.06343
 33 Cu   -0.00629    0.01914   -0.03083
 34 Cu    0.00043    0.00118   -0.00101
 35 Cu    0.00003   -0.00083   -0.00400
 36 Cu   -0.00158    0.00364   -0.00728
 37 Cu    0.01244    0.00095   -0.00802
 38 Cu    0.00391    0.01171    0.03777
 39 Cu   -0.01060   -0.00034    0.03969
 40 Cu   -0.00730    0.01208   -0.03751
 41 Cu    0.00341   -0.02560    0.00881
 42 Cu    0.01813    0.02110   -0.02960
 43 Cu   -0.00003    0.00096   -0.00270
 44 Cu   -0.00016    0.00192   -0.00310
 45 Cu   -0.00009   -0.00595   -0.00851
 46 Cu   -0.00069    0.00333   -0.00521
 47 Cu    0.00441    0.00274   -0.00380
 48 H     0.00742   -0.01182   -0.00193
 49 H    -0.01372   -0.01283    0.01405
 50 H     0.00307   -0.01456    0.01938
 51 H     0.01392    0.03535    0.05467
 52 H    -0.00726   -0.25021   -0.33206
 53 H    -0.00760   -0.00067    0.00398
 54 H    -0.00524   -0.00592    0.00710
 55 H     0.00688   -0.01337    0.00836
 56 H    -0.00131    0.06200    0.01823
 57 H    -0.00159    0.00079    0.00056
 58 H    -0.00306   -0.00244   -0.00117
 59 H    -0.00233   -0.00750    0.00351
 60 H    -0.00656   -0.00402    0.02358
 61 H    -0.01130   -0.02398    0.01009
 62 H    -0.00229   -0.01895    0.01525
 63 H    -0.00647   -0.02936    0.02522
 64 H     0.00328   -0.01520    0.00541
 65 O     0.00968   -0.00564   -0.00480
 66 O     0.00725    0.06557    0.05208
 67 O    -0.00158   -0.01874   -0.01061
 68 O     0.02282   -0.00959    0.01827
 69 O     0.00795   -0.00692   -0.00260
 70 O     0.00144   -0.00709   -0.02640
 71 O    -0.02496    0.01015    0.01100
 72 O     0.02074   -0.02485   -0.00559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172766    1.505637   14.203609    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447994    3.721324   14.195987    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733179    1.501687   14.203461    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017621    3.720938   14.195525    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313360    4.483796   16.293724    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992151    2.285575   16.402523    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730999    4.473666   16.349489    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449963    2.259748   16.338697    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731210    5.932773   14.218169    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016963    8.176340   14.190456    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298609    5.945928   14.202628    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583316    8.178004   14.190670    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585744    6.714537   16.288375    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291020    8.945714   16.292723    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016943    6.715215   16.283138    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280448    1.507314   14.220428    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579606    3.719186   14.190030    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144139    4.482883   16.262867    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587573    2.249662   16.280809    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161829    5.950157   14.189188    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444669    8.175862   14.184770    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726324    8.922154   16.270050    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438584    6.702415   16.280496    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159461    8.932744   16.274971    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301804    1.220183   20.078995    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191289    2.095519   19.057745    ( 0.0000,  0.0000,  0.0000)
  50 H      5.887366    2.059179   20.857175    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055808    4.093285   19.605339    ( 0.0000,  0.0000,  0.0000)
  52 H      4.102803    3.310799   17.517337    ( 0.0000,  0.0000,  0.0000)
  53 H      0.804658    3.534507   20.050353    ( 0.0000,  0.0000,  0.0000)
  54 H      1.019448    4.703954   19.034855    ( 0.0000,  0.0000,  0.0000)
  55 H      4.539697    1.239751   20.756035    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363338    3.258491   19.998813    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438290    5.764207   20.820405    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689804    6.453560   20.951733    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817964    8.648886   20.067501    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998189    8.734172   19.026493    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605214    7.796851   20.440494    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964542    8.429670   19.002681    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665558    5.481878   20.256633    ( 0.0000,  0.0000,  0.0000)
  64 H      4.536139    7.048518   20.541799    ( 0.0000,  0.0000,  0.0000)
  65 O      7.518605    2.112171   19.992082    ( 0.0000,  0.0000,  0.0000)
  66 O      4.032647    4.021041   19.380959    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088792    8.629147   19.963607    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909316    2.126686   21.037186    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019045    6.618754   21.056067    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832082    8.666754   19.998383    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305217    4.410576   19.935977    ( 0.0000,  0.0000,  0.0000)
  72 O      5.021654    6.227102   20.826322    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:15  -4.82   +inf  -266.182745    3             
iter:   2  16:41:19  -4.98  -3.42  -266.181249    2             
iter:   3  16:42:24  -5.81  -3.54  -266.179106    2             
iter:   4  16:43:28  -5.63  -4.10  -266.178917    2             
iter:   5  16:44:32  -6.32  -4.33  -266.178971    3             
iter:   6  16:45:37  -6.82  -4.22  -266.178873    2             
iter:   7  16:46:41  -6.35  -4.48  -266.178844    2             
iter:   8  16:47:46  -7.59  -4.71  -266.178851    2             

Converged after 8 iterations.

Dipole moment: (35.504706, 24.478235, -0.966309) |e|*Ang

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

Kinetic:       -612.598661
Potential:     +459.425268
External:        +0.000000
XC:            -123.643212
Entropy (-ST):   -0.545282
Local:          +10.910394
--------------------------
Free energy:   -266.451492
Extrapolated:  -266.178851

Fermi level: -3.11447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39313    0.23549
  0   295     -3.29078    0.21340
  0   296     -3.24749    0.19772
  0   297     -3.13929    0.14043

  1   294     -3.50785    0.24520
  1   295     -3.38891    0.23490
  1   296     -3.34547    0.22742
  1   297     -3.23160    0.19084



Forces in eV/Ang:
  0 Cu   -0.00394    0.00597    0.04628
  1 Cu    0.00574   -0.00480    0.04702
  2 Cu   -0.00161   -0.00529    0.04056
  3 Cu    0.00066   -0.00467    0.05221
  4 Cu   -0.00576    0.00404   -0.01118
  5 Cu   -0.00023    0.02297   -0.04099
  6 Cu    0.00193   -0.00967   -0.02917
  7 Cu    0.01025    0.02272   -0.02076
  8 Cu    0.00682    0.00218    0.00319
  9 Cu    0.00021    0.00029   -0.00008
 10 Cu   -0.00070   -0.00232   -0.00637
 11 Cu    0.00126    0.00257   -0.00556
 12 Cu    0.01125    0.00445   -0.01000
 13 Cu    0.01463   -0.01132   -0.02480
 14 Cu   -0.00077    0.02436   -0.00621
 15 Cu    0.01644    0.00709    0.01531
 16 Cu   -0.00067    0.00451    0.04748
 17 Cu    0.00570    0.00535    0.04225
 18 Cu   -0.00120    0.00544    0.04715
 19 Cu    0.00680   -0.00332    0.03990
 20 Cu   -0.00428   -0.00166   -0.01454
 21 Cu   -0.01168    0.03463   -0.02468
 22 Cu   -0.01249    0.02313   -0.00964
 23 Cu    0.00023    0.00026    0.00388
 24 Cu    0.00074    0.00270   -0.00149
 25 Cu    0.00078    0.00208    0.00001
 26 Cu    0.00303   -0.00022   -0.00151
 27 Cu    0.00249    0.00408   -0.00440
 28 Cu    0.00333    0.00056   -0.00601
 29 Cu    0.00358    0.00495   -0.00241
 30 Cu    0.00700    0.00206    0.04356
 31 Cu   -0.00493   -0.00588    0.03157
 32 Cu   -0.01782    0.03638    0.06339
 33 Cu   -0.00581    0.01893   -0.03032
 34 Cu    0.00031    0.00105    0.00058
 35 Cu    0.00090    0.00000   -0.00239
 36 Cu   -0.00173    0.00403   -0.00605
 37 Cu    0.01016    0.00092   -0.00408
 38 Cu    0.00401    0.01166    0.03847
 39 Cu   -0.01067   -0.00022    0.04077
 40 Cu   -0.00697    0.01239   -0.03604
 41 Cu    0.00237   -0.02577    0.00972
 42 Cu    0.01819    0.02118   -0.02831
 43 Cu    0.00043    0.00091   -0.00056
 44 Cu   -0.00021    0.00077   -0.00183
 45 Cu    0.00171   -0.00463   -0.00726
 46 Cu   -0.00042    0.00259   -0.00623
 47 Cu    0.00590    0.00326   -0.00481
 48 H     0.01180   -0.01897   -0.00066
 49 H    -0.00535   -0.01244    0.03893
 50 H     0.01357   -0.01510    0.01730
 51 H     0.01561    0.03478    0.05422
 52 H    -0.00792   -0.24896   -0.32923
 53 H    -0.00934   -0.00232    0.00488
 54 H    -0.00482   -0.00666    0.00796
 55 H     0.00898   -0.00686    0.00946
 56 H    -0.00030    0.05861    0.01947
 57 H    -0.00048   -0.00022   -0.00066
 58 H    -0.00326   -0.00133   -0.00127
 59 H    -0.00713   -0.00664    0.00333
 60 H    -0.00533   -0.00306    0.01499
 61 H    -0.00995   -0.02105    0.00754
 62 H    -0.00609   -0.02506   -0.01095
 63 H     0.00572   -0.00379    0.04497
 64 H    -0.01704    0.01824   -0.00659
 65 O    -0.00369    0.00180   -0.03460
 66 O     0.00352    0.07036    0.04807
 67 O     0.00019   -0.01738    0.02232
 68 O     0.00587   -0.01616    0.01777
 69 O     0.00672   -0.00148   -0.00059
 70 O     0.00547   -0.00473   -0.01490
 71 O    -0.02282    0.01113    0.00720
 72 O     0.02967   -0.09075   -0.01613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172693    1.505515   14.203429    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448009    3.721280   14.195925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733150    1.501568   14.203250    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017589    3.720930   14.195413    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313348    4.483603   16.293754    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992645    2.284920   16.401428    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730960    4.473499   16.349478    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449917    2.259462   16.338221    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731184    5.932721   14.218161    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016913    8.176263   14.190418    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298543    5.945846   14.202683    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583300    8.177879   14.190645    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585670    6.714316   16.288254    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291047    8.945508   16.292560    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016876    6.715109   16.283132    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280495    1.507198   14.220294    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579487    3.719135   14.190014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144143    4.482683   16.262679    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587713    2.249529   16.280733    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161761    5.950108   14.189119    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444608    8.175776   14.184753    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726269    8.921985   16.269968    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438556    6.702175   16.280374    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159408    8.932537   16.274873    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302169    1.218555   20.079212    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191870    2.093901   19.058523    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888161    2.058061   20.857624    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056817    4.092125   19.605084    ( 0.0000,  0.0000,  0.0000)
  52 H      4.106387    3.309792   17.515202    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805645    3.532718   20.048996    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020942    4.701678   19.033187    ( 0.0000,  0.0000,  0.0000)
  55 H      4.540231    1.238858   20.756295    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364569    3.257506   19.998692    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438632    5.761134   20.819373    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690239    6.450258   20.951797    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818228    8.647348   20.068056    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998149    8.732974   19.027278    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605191    7.794287   20.440899    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964459    8.427009   19.002984    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665898    5.479860   20.256895    ( 0.0000,  0.0000,  0.0000)
  64 H      4.536225    7.046687   20.541984    ( 0.0000,  0.0000,  0.0000)
  65 O      7.519036    2.111268   19.991219    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033639    4.020402   19.380895    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088588    8.626861   19.964393    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909976    2.125953   21.037100    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018381    6.615375   21.055933    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832552    8.666192   19.998064    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305372    4.409473   19.934832    ( 0.0000,  0.0000,  0.0000)
  72 O      5.022197    6.222234   20.826067    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:51:45  -4.89   +inf  -266.181005    2             
iter:   2  16:52:49  -5.58  -3.66  -266.180591    2             
iter:   3  16:53:54  -6.37  -3.77  -266.180122    2             
iter:   4  16:54:58  -5.54  -4.07  -266.180117    2             
iter:   5  16:56:03  -6.63  -4.19  -266.179987    2             
iter:   6  16:57:07  -6.48  -4.29  -266.179955    2             
iter:   7  16:58:12  -6.76  -4.60  -266.179970    2             
iter:   8  16:59:16  -7.74  -4.70  -266.179974    2             

Converged after 8 iterations.

Dipole moment: (35.461027, 24.436650, -0.968085) |e|*Ang

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

Kinetic:       -612.669199
Potential:     +459.502784
External:        +0.000000
XC:            -123.650850
Entropy (-ST):   -0.545218
Local:          +10.909900
--------------------------
Free energy:   -266.452583
Extrapolated:  -266.179974

Fermi level: -3.11508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39388    0.23551
  0   295     -3.29131    0.21337
  0   296     -3.24798    0.19767
  0   297     -3.13980    0.14037

  1   294     -3.50857    0.24521
  1   295     -3.38967    0.23492
  1   296     -3.34607    0.22742
  1   297     -3.23230    0.19088



Forces in eV/Ang:
  0 Cu   -0.00398    0.00595    0.04814
  1 Cu    0.00576   -0.00519    0.04930
  2 Cu   -0.00131   -0.00534    0.04269
  3 Cu    0.00051   -0.00485    0.05356
  4 Cu   -0.00539    0.00413   -0.00956
  5 Cu    0.00023    0.02271   -0.04010
  6 Cu    0.00203   -0.00972   -0.02748
  7 Cu    0.01079    0.02192   -0.01924
  8 Cu    0.00670    0.00234    0.00496
  9 Cu    0.00106   -0.00165    0.00068
 10 Cu   -0.00098   -0.00139   -0.00596
 11 Cu    0.00106    0.00242   -0.00441
 12 Cu    0.00849    0.00354   -0.00498
 13 Cu    0.01534   -0.00857   -0.02396
 14 Cu    0.00278    0.02373   -0.00413
 15 Cu    0.01510    0.00655    0.01817
 16 Cu   -0.00012    0.00453    0.05061
 17 Cu    0.00596    0.00521    0.04521
 18 Cu   -0.00168    0.00557    0.04960
 19 Cu    0.00653   -0.00289    0.04292
 20 Cu   -0.00496   -0.00142   -0.01333
 21 Cu   -0.01123    0.03477   -0.02320
 22 Cu   -0.01307    0.02281   -0.00935
 23 Cu    0.00227   -0.00035    0.00357
 24 Cu    0.00179    0.00263   -0.00154
 25 Cu   -0.00065    0.00205   -0.00007
 26 Cu    0.00178    0.00131   -0.00086
 27 Cu    0.00111    0.00545    0.00426
 28 Cu    0.00655   -0.00148   -0.00181
 29 Cu    0.00550    0.00378    0.00301
 30 Cu    0.00672    0.00227    0.04625
 31 Cu   -0.00479   -0.00574    0.03374
 32 Cu   -0.01887    0.03623    0.06432
 33 Cu   -0.00639    0.01919   -0.02921
 34 Cu    0.00091    0.00081    0.00045
 35 Cu    0.00046   -0.00154   -0.00220
 36 Cu   -0.00231    0.00316   -0.00077
 37 Cu    0.01213    0.00051   -0.00297
 38 Cu    0.00394    0.01171    0.04067
 39 Cu   -0.01065   -0.00023    0.04279
 40 Cu   -0.00735    0.01234   -0.03618
 41 Cu    0.00333   -0.02533    0.01035
 42 Cu    0.01819    0.02093   -0.02797
 43 Cu    0.00003    0.00053   -0.00089
 44 Cu    0.00016    0.00232   -0.00136
 45 Cu    0.00067   -0.00533   -0.00490
 46 Cu   -0.00075    0.00365    0.00141
 47 Cu    0.00409    0.00343    0.00349
 48 H     0.00057    0.00077   -0.00327
 49 H    -0.02841   -0.01356   -0.02497
 50 H     0.01009   -0.01427    0.01761
 51 H     0.01351    0.03474    0.05473
 52 H    -0.01023   -0.24562   -0.32426
 53 H    -0.00803    0.00373    0.00540
 54 H    -0.00845   -0.00225   -0.00154
 55 H     0.01072   -0.00267    0.01052
 56 H    -0.00478    0.06558    0.01366
 57 H     0.00441   -0.00755   -0.00382
 58 H     0.00409   -0.00074   -0.00081
 59 H     0.00303   -0.00658    0.00148
 60 H     0.00295   -0.00020   -0.03626
 61 H    -0.01025   -0.02317    0.00945
 62 H    -0.00301   -0.01998    0.01029
 63 H    -0.02627   -0.07134   -0.00816
 64 H     0.03406   -0.06819    0.02315
 65 O     0.03365   -0.02236    0.04155
 66 O     0.00057    0.05379    0.04478
 67 O    -0.00016   -0.02285   -0.00673
 68 O     0.00893   -0.02044    0.01909
 69 O    -0.01212    0.00998    0.00358
 70 O    -0.01288   -0.02227    0.04769
 71 O    -0.01499   -0.00270    0.01568
 72 O     0.00898    0.09233    0.01448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172694    1.505513   14.203442    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448013    3.721268   14.195932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733147    1.501567   14.203255    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017585    3.720926   14.195426    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313332    4.483589   16.293793    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992665    2.284920   16.401417    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730982    4.473494   16.349497    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449913    2.259450   16.338242    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731190    5.932717   14.218165    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016915    8.176262   14.190427    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298535    5.945845   14.202687    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583296    8.177883   14.190654    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585665    6.714316   16.288302    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291062    8.945492   16.292589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016883    6.715100   16.283171    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280499    1.507192   14.220295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579486    3.719125   14.190018    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144137    4.482676   16.262713    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587722    2.249523   16.280757    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161759    5.950103   14.189124    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444609    8.175781   14.184764    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726264    8.921974   16.269987    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438552    6.702175   16.280415    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159401    8.932533   16.274917    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302132    1.218589   20.079208    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191782    2.093842   19.058283    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888193    2.058042   20.857630    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056831    4.092082   19.605063    ( 0.0000,  0.0000,  0.0000)
  52 H      4.106448    3.309749   17.515149    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805662    3.532708   20.048959    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020957    4.701628   19.033086    ( 0.0000,  0.0000,  0.0000)
  55 H      4.540254    1.238881   20.756306    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364588    3.257480   19.998651    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438671    5.761030   20.819317    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690294    6.450189   20.951794    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818272    8.647318   20.068058    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998188    8.732958   19.027014    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605175    7.794215   20.440917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964464    8.426943   19.003032    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665761    5.479501   20.256660    ( 0.0000,  0.0000,  0.0000)
  64 H      4.536436    7.046256   20.542108    ( 0.0000,  0.0000,  0.0000)
  65 O      7.519205    2.111133   19.991503    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033637    4.020316   19.380872    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088603    8.626760   19.964343    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909975    2.125898   21.037118    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018463    6.615369   21.055971    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832488    8.666077   19.998399    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305433    4.409367   19.934815    ( 0.0000,  0.0000,  0.0000)
  72 O      5.022129    6.222856   20.826189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:03:14  -5.09   +inf  -266.183447    3             
iter:   2  17:04:19  -5.00  -3.46  -266.182452    2             
iter:   3  17:05:23  -5.77  -3.60  -266.180223    2             
iter:   4  17:06:28  -5.94  -4.27  -266.180091    2             
iter:   5  17:07:32  -6.89  -4.72  -266.180126    2             
iter:   6  17:08:37  -7.37  -4.62  -266.180120    2             
iter:   7  17:09:41  -7.49  -4.84  -266.180105    2             

Converged after 7 iterations.

Dipole moment: (35.465303, 24.435135, -0.967788) |e|*Ang

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

Kinetic:       -612.633112
Potential:     +459.461984
External:        +0.000000
XC:            -123.647156
Entropy (-ST):   -0.545220
Local:          +10.910789
--------------------------
Free energy:   -266.452715
Extrapolated:  -266.180105

Fermi level: -3.11521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39394    0.23550
  0   295     -3.29145    0.21338
  0   296     -3.24810    0.19766
  0   297     -3.13997    0.14040

  1   294     -3.50874    0.24521
  1   295     -3.38975    0.23491
  1   296     -3.34619    0.22742
  1   297     -3.23242    0.19088



Forces in eV/Ang:
  0 Cu   -0.00400    0.00625    0.04711
  1 Cu    0.00572   -0.00479    0.04789
  2 Cu   -0.00155   -0.00506    0.04153
  3 Cu    0.00072   -0.00469    0.05297
  4 Cu   -0.00563    0.00389   -0.01030
  5 Cu   -0.00018    0.02295   -0.04028
  6 Cu    0.00183   -0.00991   -0.02820
  7 Cu    0.01036    0.02275   -0.01986
  8 Cu    0.00658    0.00231    0.00368
  9 Cu    0.00001   -0.00046   -0.00039
 10 Cu   -0.00058   -0.00227   -0.00659
 11 Cu    0.00136    0.00181   -0.00536
 12 Cu    0.00929    0.00263   -0.00700
 13 Cu    0.01573   -0.00937   -0.02412
 14 Cu    0.00305    0.02324   -0.00753
 15 Cu    0.01647    0.00579    0.01512
 16 Cu   -0.00063    0.00429    0.04844
 17 Cu    0.00576    0.00529    0.04325
 18 Cu   -0.00121    0.00519    0.04807
 19 Cu    0.00677   -0.00333    0.04079
 20 Cu   -0.00432   -0.00157   -0.01345
 21 Cu   -0.01163    0.03434   -0.02366
 22 Cu   -0.01270    0.02290   -0.00893
 23 Cu    0.00035    0.00022    0.00325
 24 Cu    0.00102    0.00310   -0.00144
 25 Cu    0.00070    0.00196   -0.00036
 26 Cu    0.00268    0.00031   -0.00161
 27 Cu    0.00271    0.00472    0.00014
 28 Cu    0.00438   -0.00048   -0.00337
 29 Cu    0.00417    0.00538    0.00020
 30 Cu    0.00699    0.00233    0.04442
 31 Cu   -0.00496   -0.00586    0.03237
 32 Cu   -0.01805    0.03638    0.06411
 33 Cu   -0.00594    0.01879   -0.02936
 34 Cu    0.00063    0.00086    0.00028
 35 Cu    0.00105   -0.00086   -0.00237
 36 Cu   -0.00295    0.00417   -0.00292
 37 Cu    0.01061    0.00042   -0.00286
 38 Cu    0.00398    0.01152    0.03924
 39 Cu   -0.01070   -0.00023    0.04158
 40 Cu   -0.00701    0.01252   -0.03536
 41 Cu    0.00233   -0.02555    0.01059
 42 Cu    0.01820    0.02099   -0.02749
 43 Cu    0.00044    0.00049   -0.00084
 44 Cu   -0.00009    0.00124   -0.00204
 45 Cu    0.00179   -0.00575   -0.00498
 46 Cu   -0.00111    0.00378   -0.00197
 47 Cu    0.00512    0.00241   -0.00102
 48 H     0.00441   -0.00467   -0.00232
 49 H    -0.02068   -0.01096   -0.00201
 50 H     0.00809   -0.01285    0.01712
 51 H     0.01138    0.03633    0.05575
 52 H    -0.01098   -0.24603   -0.32336
 53 H    -0.01033    0.00386    0.00740
 54 H    -0.00968   -0.00057    0.00468
 55 H     0.00914   -0.00440    0.00930
 56 H    -0.00545    0.06584    0.01498
 57 H     0.00105    0.00162   -0.00071
 58 H    -0.00082    0.00261   -0.00127
 59 H    -0.00125   -0.00473    0.00139
 60 H    -0.00205   -0.00017   -0.01024
 61 H    -0.00929   -0.01932    0.00810
 62 H    -0.00327   -0.01730    0.00590
 63 H    -0.01416   -0.04207    0.01209
 64 H     0.01489   -0.03306    0.01222
 65 O     0.02018   -0.01522    0.01653
 66 O     0.00528    0.06129    0.05065
 67 O     0.00097   -0.02521   -0.00314
 68 O     0.01281   -0.01749    0.01925
 69 O    -0.00404    0.00133    0.00107
 70 O    -0.00659   -0.01642    0.01821
 71 O    -0.01624   -0.00065    0.01039
 72 O     0.01498    0.02959    0.00557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172694    1.505507   14.203458    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448014    3.721252   14.195938    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733143    1.501558   14.203261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017580    3.720913   14.195447    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313306    4.483550   16.293857    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992707    2.284915   16.401394    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731031    4.473480   16.349509    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449916    2.259420   16.338260    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731187    5.932711   14.218172    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016913    8.176266   14.190445    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298530    5.945842   14.202692    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583294    8.177886   14.190667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585669    6.714308   16.288369    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291075    8.945468   16.292639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016888    6.715092   16.283231    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280506    1.507182   14.220296    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579489    3.719111   14.190024    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144121    4.482670   16.262767    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587728    2.249510   16.280808    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161759    5.950093   14.189134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444609    8.175783   14.184780    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726264    8.921950   16.270025    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438541    6.702176   16.280475    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159393    8.932515   16.274973    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302087    1.218615   20.079207    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191664    2.093741   19.057968    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888243    2.058014   20.857639    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056843    4.092002   19.605026    ( 0.0000,  0.0000,  0.0000)
  52 H      4.106568    3.309669   17.515063    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805678    3.532688   20.048899    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020979    4.701536   19.032925    ( 0.0000,  0.0000,  0.0000)
  55 H      4.540288    1.238915   20.756320    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364624    3.257425   19.998577    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438725    5.760887   20.819224    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690370    6.450071   20.951783    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818328    8.647269   20.068062    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998229    8.732926   19.026676    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605150    7.794098   20.440945    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964471    8.426829   19.003098    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665576    5.478993   20.256334    ( 0.0000,  0.0000,  0.0000)
  64 H      4.536721    7.045646   20.542278    ( 0.0000,  0.0000,  0.0000)
  65 O      7.519449    2.110910   19.991893    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033671    4.020194   19.380868    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088643    8.626534   19.964267    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910005    2.125810   21.037155    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018568    6.615286   21.056029    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832406    8.665886   19.998854    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305551    4.409161   19.934737    ( 0.0000,  0.0000,  0.0000)
  72 O      5.022036    6.223637   20.826370    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:12:33  -5.75   +inf  -266.180722    2             
iter:   2  17:13:38  -5.66  -3.76  -266.180619    2             
iter:   3  17:14:42  -6.51  -3.90  -266.180131    2             
iter:   4  17:15:47  -6.08  -4.42  -266.180225    2             
iter:   5  17:16:51  -7.19  -4.52  -266.180162    2             
iter:   6  17:17:56  -6.81  -4.56  -266.180122    2             
iter:   7  17:19:00  -7.80  -5.12  -266.180128    2             

Converged after 7 iterations.

Dipole moment: (35.470183, 24.432159, -0.968216) |e|*Ang

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

Kinetic:       -612.617298
Potential:     +459.440302
External:        +0.000000
XC:            -123.641990
Entropy (-ST):   -0.545225
Local:          +10.911472
--------------------------
Free energy:   -266.452740
Extrapolated:  -266.180128

Fermi level: -3.11573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39441    0.23549
  0   295     -3.29198    0.21338
  0   296     -3.24866    0.19768
  0   297     -3.14051    0.14041

  1   294     -3.50929    0.24521
  1   295     -3.39025    0.23491
  1   296     -3.34670    0.22742
  1   297     -3.23292    0.19087



Forces in eV/Ang:
  0 Cu   -0.00404    0.00631    0.04676
  1 Cu    0.00570   -0.00481    0.04766
  2 Cu   -0.00150   -0.00498    0.04129
  3 Cu    0.00063   -0.00468    0.05265
  4 Cu   -0.00574    0.00393   -0.01069
  5 Cu   -0.00021    0.02305   -0.04066
  6 Cu    0.00195   -0.00987   -0.02856
  7 Cu    0.01038    0.02271   -0.02029
  8 Cu    0.00674    0.00238    0.00307
  9 Cu   -0.00009   -0.00044   -0.00090
 10 Cu   -0.00089   -0.00225   -0.00725
 11 Cu    0.00131    0.00217   -0.00654
 12 Cu    0.00954    0.00287   -0.00819
 13 Cu    0.01519   -0.00940   -0.02466
 14 Cu    0.00259    0.02306   -0.00846
 15 Cu    0.01653    0.00607    0.01414
 16 Cu   -0.00050    0.00419    0.04833
 17 Cu    0.00586    0.00524    0.04313
 18 Cu   -0.00136    0.00512    0.04789
 19 Cu    0.00669   -0.00328    0.04068
 20 Cu   -0.00441   -0.00162   -0.01360
 21 Cu   -0.01162    0.03435   -0.02387
 22 Cu   -0.01269    0.02280   -0.00908
 23 Cu    0.00044    0.00018    0.00288
 24 Cu    0.00110    0.00281   -0.00213
 25 Cu    0.00062    0.00199   -0.00082
 26 Cu    0.00273    0.00020   -0.00221
 27 Cu    0.00252    0.00450   -0.00188
 28 Cu    0.00428   -0.00039   -0.00485
 29 Cu    0.00398    0.00530   -0.00121
 30 Cu    0.00698    0.00243    0.04424
 31 Cu   -0.00485   -0.00581    0.03210
 32 Cu   -0.01803    0.03649    0.06386
 33 Cu   -0.00596    0.01882   -0.02967
 34 Cu    0.00078    0.00083   -0.00042
 35 Cu    0.00119   -0.00074   -0.00311
 36 Cu   -0.00259    0.00395   -0.00466
 37 Cu    0.01105    0.00045   -0.00385
 38 Cu    0.00400    0.01140    0.03898
 39 Cu   -0.01072   -0.00027    0.04133
 40 Cu   -0.00701    0.01249   -0.03565
 41 Cu    0.00241   -0.02557    0.01034
 42 Cu    0.01819    0.02089   -0.02783
 43 Cu    0.00046    0.00049   -0.00137
 44 Cu   -0.00019    0.00128   -0.00255
 45 Cu    0.00170   -0.00578   -0.00573
 46 Cu   -0.00073    0.00355   -0.00376
 47 Cu    0.00537    0.00276   -0.00287
 48 H     0.01067   -0.01546   -0.00079
 49 H    -0.00942   -0.01030    0.03012
 50 H     0.00729   -0.01319    0.01742
 51 H     0.01158    0.03621    0.05598
 52 H    -0.01109   -0.24592   -0.32379
 53 H    -0.01187   -0.00006    0.00808
 54 H    -0.00793   -0.00228    0.00995
 55 H     0.00746   -0.00884    0.00805
 56 H    -0.00447    0.06342    0.01737
 57 H    -0.00189    0.00722    0.00109
 58 H    -0.00653    0.00270   -0.00151
 59 H    -0.00655   -0.00496    0.00255
 60 H    -0.00748   -0.00249    0.02513
 61 H    -0.00897   -0.01899    0.00722
 62 H    -0.00415   -0.01910   -0.00020
 63 H     0.00293   -0.00640    0.04031
 64 H    -0.01142    0.01126   -0.00305
 65 O    -0.00141   -0.00140   -0.02363
 66 O     0.00561    0.06737    0.05174
 67 O     0.00072   -0.02395    0.00383
 68 O     0.01569   -0.01163    0.01936
 69 O     0.00669   -0.00592   -0.00078
 70 O     0.00645   -0.00994   -0.02647
 71 O    -0.01728    0.00670    0.00370
 72 O     0.02492   -0.06818   -0.01183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172694    1.505506   14.203458    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448013    3.721251   14.195938    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733143    1.501556   14.203260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017579    3.720912   14.195447    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313303    4.483546   16.293861    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992711    2.284914   16.401390    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731036    4.473478   16.349506    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449917    2.259416   16.338258    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731186    5.932711   14.218172    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016912    8.176266   14.190446    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298531    5.945842   14.202692    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583295    8.177885   14.190667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585670    6.714307   16.288370    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291075    8.945466   16.292641    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016887    6.715092   16.283234    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280506    1.507180   14.220295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579490    3.719110   14.190023    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144119    4.482670   16.262769    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587728    2.249509   16.280813    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161759    5.950092   14.189134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444608    8.175782   14.184780    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726264    8.921947   16.270028    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438540    6.702176   16.280476    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159394    8.932513   16.274973    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302095    1.218596   20.079210    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191674    2.093732   19.058002    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888246    2.058011   20.857641    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056844    4.091994   19.605022    ( 0.0000,  0.0000,  0.0000)
  52 H      4.106582    3.309660   17.515054    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805675    3.532679   20.048894    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020983    4.701524   19.032919    ( 0.0000,  0.0000,  0.0000)
  55 H      4.540288    1.238910   20.756318    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364629    3.257413   19.998573    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438724    5.760887   20.819218    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690366    6.450059   20.951781    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818322    8.647265   20.068064    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998221    8.732918   19.026716    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605148    7.794087   20.440946    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964471    8.426814   19.003093    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665593    5.479015   20.256359    ( 0.0000,  0.0000,  0.0000)
  64 H      4.536695    7.045675   20.542264    ( 0.0000,  0.0000,  0.0000)
  65 O      7.519431    2.110912   19.991853    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033679    4.020194   19.380874    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088648    8.626507   19.964272    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910017    2.125812   21.037159    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018555    6.615257   21.056031    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832424    8.665878   19.998809    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305563    4.409151   19.934712    ( 0.0000,  0.0000,  0.0000)
  72 O      5.022046    6.223515   20.826355    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:53  -7.04   +inf  -266.180154    2             
iter:   2  17:22:58  -7.21  -4.63  -266.180140    2             
iter:   3  17:24:02  -8.22  -4.55  -266.180136    2             

Converged after 3 iterations.

Dipole moment: (35.469631, 24.430906, -0.968184) |e|*Ang

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

Kinetic:       -612.553005
Potential:     +459.381521
External:        +0.000000
XC:            -123.650504
Entropy (-ST):   -0.545250
Local:          +10.914477
--------------------------
Free energy:   -266.452761
Extrapolated:  -266.180136

Fermi level: -3.11608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39485    0.23550
  0   295     -3.29238    0.21340
  0   296     -3.24899    0.19767
  0   297     -3.14085    0.14041

  1   294     -3.50962    0.24521
  1   295     -3.39064    0.23492
  1   296     -3.34709    0.22743
  1   297     -3.23322    0.19085



Forces in eV/Ang:
  0 Cu   -0.00354    0.00540    0.04576
  1 Cu    0.00596   -0.00515    0.04680
  2 Cu   -0.00178   -0.00580    0.04011
  3 Cu    0.00075   -0.00492    0.05154
  4 Cu   -0.00526    0.00424   -0.01138
  5 Cu    0.00008    0.02244   -0.04147
  6 Cu    0.00174   -0.00964   -0.02942
  7 Cu    0.01071    0.02188   -0.02120
  8 Cu    0.00682    0.00195    0.00344
  9 Cu    0.00085   -0.00059   -0.00032
 10 Cu   -0.00070   -0.00206   -0.00684
 11 Cu    0.00096    0.00247   -0.00576
 12 Cu    0.00796    0.00449   -0.01010
 13 Cu    0.01322   -0.00698   -0.02784
 14 Cu    0.00299    0.02290   -0.00814
 15 Cu    0.01716    0.00669    0.01280
 16 Cu   -0.00065    0.00511    0.04760
 17 Cu    0.00533    0.00548    0.04207
 18 Cu   -0.00095    0.00606    0.04697
 19 Cu    0.00696   -0.00304    0.03992
 20 Cu   -0.00478   -0.00181   -0.01504
 21 Cu   -0.01135    0.03516   -0.02501
 22 Cu   -0.01332    0.02349   -0.01056
 23 Cu    0.00123    0.00015    0.00316
 24 Cu    0.00130    0.00236   -0.00245
 25 Cu   -0.00009    0.00236   -0.00077
 26 Cu    0.00237    0.00013   -0.00192
 27 Cu    0.00279    0.00572   -0.00067
 28 Cu    0.00615   -0.00282   -0.00755
 29 Cu    0.00456    0.00406   -0.00251
 30 Cu    0.00677    0.00152    0.04332
 31 Cu   -0.00522   -0.00606    0.03131
 32 Cu   -0.01866    0.03583    0.06282
 33 Cu   -0.00624    0.01904   -0.03041
 34 Cu    0.00053    0.00059   -0.00066
 35 Cu    0.00059   -0.00077   -0.00332
 36 Cu   -0.00145    0.00515   -0.00505
 37 Cu    0.01216   -0.00028   -0.00829
 38 Cu    0.00374    0.01225    0.03804
 39 Cu   -0.01046   -0.00008    0.04029
 40 Cu   -0.00740    0.01226   -0.03728
 41 Cu    0.00319   -0.02582    0.00912
 42 Cu    0.01855    0.02147   -0.02900
 43 Cu    0.00038    0.00103   -0.00129
 44 Cu   -0.00003    0.00126   -0.00218
 45 Cu    0.00026   -0.00650   -0.01017
 46 Cu   -0.00154    0.00354   -0.00334
 47 Cu    0.00495    0.00101   -0.00294
 48 H     0.01094   -0.01597   -0.00054
 49 H    -0.01067   -0.01032    0.02664
 50 H     0.00699   -0.01343    0.01809
 51 H     0.01216    0.03611    0.05573
 52 H    -0.01139   -0.24554   -0.32406
 53 H    -0.01111    0.00046    0.00830
 54 H    -0.00769   -0.00186    0.00987
 55 H     0.00778   -0.00806    0.00898
 56 H    -0.00519    0.06390    0.01719
 57 H    -0.00136    0.00693    0.00125
 58 H    -0.00607    0.00336   -0.00114
 59 H    -0.00804   -0.00526    0.00313
 60 H    -0.00622   -0.00241    0.02018
 61 H    -0.00865   -0.01833    0.00710
 62 H    -0.00415   -0.01907    0.00121
 63 H     0.00164   -0.00915    0.03866
 64 H    -0.00907    0.00723   -0.00146
 65 O    -0.00055   -0.00297   -0.02266
 66 O     0.00247    0.06496    0.04731
 67 O     0.00186   -0.02227    0.00730
 68 O     0.01477   -0.01363    0.02147
 69 O     0.00628   -0.00433    0.00040
 70 O     0.00653   -0.01378   -0.02449
 71 O    -0.01537    0.00520    0.00408
 72 O     0.02493   -0.06536   -0.01002

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      H           |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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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     1.172695    1.505504   14.203458    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448013    3.721249   14.195937    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733142    1.501553   14.203259    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017578    3.720910   14.195448    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313296    4.483539   16.293866    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992716    2.284916   16.401377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731047    4.473473   16.349501    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449921    2.259410   16.338252    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731184    5.932710   14.218172    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016911    8.176266   14.190447    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298530    5.945842   14.202691    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583295    8.177883   14.190667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585673    6.714305   16.288375    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291078    8.945457   16.292640    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016886    6.715090   16.283237    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280507    1.507177   14.220293    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579491    3.719107   14.190022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144118    4.482672   16.262772    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587730    2.249505   16.280813    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161759    5.950090   14.189135    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444608    8.175781   14.184782    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726263    8.921939   16.270026    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438536    6.702175   16.280480    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159393    8.932505   16.274973    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302112    1.218556   20.079217    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191693    2.093714   19.058063    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888251    2.058005   20.857644    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056845    4.091976   19.605015    ( 0.0000,  0.0000,  0.0000)
  52 H      4.106609    3.309643   17.515034    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805672    3.532662   20.048885    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020993    4.701499   19.032907    ( 0.0000,  0.0000,  0.0000)
  55 H      4.540288    1.238901   20.756317    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364639    3.257392   19.998565    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438722    5.760885   20.819207    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690358    6.450037   20.951778    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818308    8.647254   20.068070    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998207    8.732903   19.026787    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605145    7.794067   20.440947    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964469    8.426784   19.003085    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665623    5.479056   20.256406    ( 0.0000,  0.0000,  0.0000)
  64 H      4.536649    7.045726   20.542238    ( 0.0000,  0.0000,  0.0000)
  65 O      7.519398    2.110913   19.991775    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033690    4.020191   19.380877    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088660    8.626457   19.964288    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910039    2.125812   21.037173    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018532    6.615201   21.056037    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832459    8.665856   19.998724    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305589    4.409126   19.934664    ( 0.0000,  0.0000,  0.0000)
  72 O      5.022066    6.223277   20.826327    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:01  -6.02   +inf  -266.180704    2             
iter:   2  17:30:06  -5.93  -3.89  -266.180438    2             
iter:   3  17:31:10  -6.68  -4.09  -266.180220    2             
iter:   4  17:32:15  -7.27  -4.52  -266.180181    2             
iter:   5  17:33:19  -7.55  -4.79  -266.180167    2             

Converged after 5 iterations.

Dipole moment: (35.467436, 24.431144, -0.967626) |e|*Ang

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

Kinetic:       -612.559339
Potential:     +459.388390
External:        +0.000000
XC:            -123.651228
Entropy (-ST):   -0.545245
Local:          +10.914632
--------------------------
Free energy:   -266.452789
Extrapolated:  -266.180167

Fermi level: -3.11561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39430    0.23549
  0   295     -3.29188    0.21339
  0   296     -3.24855    0.19768
  0   297     -3.14039    0.14041

  1   294     -3.50917    0.24521
  1   295     -3.39013    0.23491
  1   296     -3.34659    0.22742
  1   297     -3.23276    0.19085



Forces in eV/Ang:
  0 Cu   -0.00345    0.00555    0.04595
  1 Cu    0.00601   -0.00506    0.04697
  2 Cu   -0.00188   -0.00574    0.04045
  3 Cu    0.00085   -0.00492    0.05187
  4 Cu   -0.00513    0.00415   -0.01114
  5 Cu    0.00004    0.02251   -0.04126
  6 Cu    0.00166   -0.00967   -0.02912
  7 Cu    0.01079    0.02203   -0.02097
  8 Cu    0.00658    0.00231    0.00263
  9 Cu    0.00032   -0.00029   -0.00114
 10 Cu   -0.00041   -0.00222   -0.00767
 11 Cu    0.00150    0.00247   -0.00687
 12 Cu    0.00907    0.00313   -0.00989
 13 Cu    0.01465   -0.00864   -0.02636
 14 Cu    0.00304    0.02275   -0.00930
 15 Cu    0.01702    0.00638    0.01295
 16 Cu   -0.00078    0.00499    0.04764
 17 Cu    0.00519    0.00551    0.04230
 18 Cu   -0.00073    0.00588    0.04708
 19 Cu    0.00710   -0.00307    0.03995
 20 Cu   -0.00472   -0.00180   -0.01456
 21 Cu   -0.01121    0.03503   -0.02466
 22 Cu   -0.01346    0.02347   -0.00987
 23 Cu    0.00115    0.00020    0.00246
 24 Cu    0.00147    0.00247   -0.00295
 25 Cu    0.00021    0.00216   -0.00146
 26 Cu    0.00212   -0.00004   -0.00305
 27 Cu    0.00212    0.00459   -0.00290
 28 Cu    0.00436   -0.00080   -0.00701
 29 Cu    0.00423    0.00496   -0.00312
 30 Cu    0.00678    0.00160    0.04350
 31 Cu   -0.00538   -0.00607    0.03139
 32 Cu   -0.01868    0.03585    0.06322
 33 Cu   -0.00630    0.01892   -0.03005
 34 Cu    0.00049    0.00072   -0.00094
 35 Cu    0.00058   -0.00053   -0.00355
 36 Cu   -0.00260    0.00402   -0.00606
 37 Cu    0.01099    0.00043   -0.00671
 38 Cu    0.00365    0.01210    0.03816
 39 Cu   -0.01045   -0.00002    0.04050
 40 Cu   -0.00749    0.01236   -0.03661
 41 Cu    0.00321   -0.02576    0.00952
 42 Cu    0.01854    0.02141   -0.02846
 43 Cu    0.00015    0.00066   -0.00206
 44 Cu    0.00006    0.00112   -0.00330
 45 Cu    0.00180   -0.00587   -0.00887
 46 Cu   -0.00055    0.00342   -0.00506
 47 Cu    0.00521    0.00255   -0.00409
 48 H     0.00909   -0.01277   -0.00126
 49 H    -0.01265   -0.01030    0.02110
 50 H     0.00806   -0.01332    0.01750
 51 H     0.01199    0.03607    0.05571
 52 H    -0.01119   -0.24574   -0.32400
 53 H    -0.01129    0.00053    0.00790
 54 H    -0.00829   -0.00166    0.00837
 55 H     0.00806   -0.00772    0.00873
 56 H    -0.00491    0.06390    0.01709
 57 H    -0.00053    0.00469    0.00055
 58 H    -0.00522    0.00276   -0.00127
 59 H    -0.00439   -0.00520    0.00251
 60 H    -0.00515   -0.00191    0.01429
 61 H    -0.00911   -0.01948    0.00746
 62 H    -0.00414   -0.01901    0.00110
 63 H    -0.00166   -0.01671    0.03278
 64 H    -0.00393   -0.00159    0.00126
 65 O     0.00280   -0.00414   -0.01538
 66 O     0.00342    0.06485    0.05059
 67 O     0.00117   -0.02304    0.00415
 68 O     0.01404   -0.01357    0.02003
 69 O     0.00395   -0.00295   -0.00010
 70 O     0.00402   -0.01345   -0.01559
 71 O    -0.01621    0.00488    0.00513
 72 O     0.02302   -0.04810   -0.00808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172695    1.505501   14.203458    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448012    3.721246   14.195935    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733141    1.501548   14.203256    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017576    3.720907   14.195448    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313286    4.483528   16.293872    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992724    2.284918   16.401357    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731065    4.473464   16.349492    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449927    2.259400   16.338241    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731182    5.932709   14.218171    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016910    8.176265   14.190448    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298529    5.945842   14.202689    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583295    8.177881   14.190666    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585676    6.714302   16.288380    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291081    8.945446   16.292638    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016885    6.715088   16.283239    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280509    1.507173   14.220288    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579492    3.719105   14.190019    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144114    4.482673   16.262774    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587733    2.249499   16.280813    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161759    5.950088   14.189135    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444608    8.175779   14.184783    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726263    8.921928   16.270022    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438532    6.702174   16.280482    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159393    8.932495   16.274970    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302133    1.218502   20.079227    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191717    2.093686   19.058140    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888261    2.057996   20.857649    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056847    4.091949   19.605003    ( 0.0000,  0.0000,  0.0000)
  52 H      4.106651    3.309617   17.515006    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805668    3.532637   20.048871    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021007    4.701462   19.032885    ( 0.0000,  0.0000,  0.0000)
  55 H      4.540290    1.238889   20.756315    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364654    3.257360   19.998552    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438722    5.760879   20.819190    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690348    6.450003   20.951773    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818293    8.647239   20.068078    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998189    8.732880   19.026877    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605140    7.794034   20.440950    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964467    8.426740   19.003074    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665662    5.479098   20.256464    ( 0.0000,  0.0000,  0.0000)
  64 H      4.536591    7.045781   20.542207    ( 0.0000,  0.0000,  0.0000)
  65 O      7.519356    2.110911   19.991673    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033705    4.020183   19.380884    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088679    8.626380   19.964310    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910070    2.125810   21.037192    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018501    6.615120   21.056046    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832507    8.665820   19.998616    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305630    4.409088   19.934592    ( 0.0000,  0.0000,  0.0000)
  72 O      5.022092    6.222954   20.826291    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:02  -5.75   +inf  -266.181544    2             
iter:   2  17:36:07  -5.39  -3.68  -266.181029    2             
iter:   3  17:37:11  -6.27  -3.78  -266.180229    2             
iter:   4  17:38:16  -7.26  -4.78  -266.180208    2             
iter:   5  17:39:20  -8.18  -5.04  -266.180199    2             

Converged after 5 iterations.

Dipole moment: (35.465769, 24.430537, -0.967976) |e|*Ang

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

Kinetic:       -612.572002
Potential:     +459.401515
External:        +0.000000
XC:            -123.652034
Entropy (-ST):   -0.545234
Local:          +10.914939
--------------------------
Free energy:   -266.452816
Extrapolated:  -266.180199

Fermi level: -3.11569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39439    0.23549
  0   295     -3.29196    0.21339
  0   296     -3.24861    0.19768
  0   297     -3.14047    0.14041

  1   294     -3.50923    0.24521
  1   295     -3.39023    0.23491
  1   296     -3.34668    0.22742
  1   297     -3.23285    0.19086



Forces in eV/Ang:
  0 Cu   -0.00357    0.00567    0.04648
  1 Cu    0.00595   -0.00505    0.04748
  2 Cu   -0.00177   -0.00558    0.04089
  3 Cu    0.00077   -0.00486    0.05231
  4 Cu   -0.00525    0.00414   -0.01097
  5 Cu    0.00003    0.02262   -0.04111
  6 Cu    0.00176   -0.00970   -0.02898
  7 Cu    0.01071    0.02214   -0.02077
  8 Cu    0.00664    0.00225    0.00310
  9 Cu    0.00050   -0.00057   -0.00078
 10 Cu   -0.00056   -0.00207   -0.00726
 11 Cu    0.00131    0.00231   -0.00637
 12 Cu    0.00878    0.00366   -0.00936
 13 Cu    0.01423   -0.00824   -0.02645
 14 Cu    0.00283    0.02286   -0.00830
 15 Cu    0.01684    0.00640    0.01345
 16 Cu   -0.00066    0.00485    0.04825
 17 Cu    0.00537    0.00542    0.04286
 18 Cu   -0.00093    0.00578    0.04765
 19 Cu    0.00698   -0.00309    0.04057
 20 Cu   -0.00473   -0.00175   -0.01450
 21 Cu   -0.01132    0.03489   -0.02452
 22 Cu   -0.01329    0.02327   -0.00992
 23 Cu    0.00116    0.00012    0.00276
 24 Cu    0.00136    0.00260   -0.00261
 25 Cu    0.00012    0.00210   -0.00104
 26 Cu    0.00227    0.00021   -0.00239
 27 Cu    0.00236    0.00518   -0.00121
 28 Cu    0.00524   -0.00148   -0.00643
 29 Cu    0.00447    0.00463   -0.00214
 30 Cu    0.00679    0.00178    0.04404
 31 Cu   -0.00524   -0.00600    0.03194
 32 Cu   -0.01860    0.03603    0.06331
 33 Cu   -0.00626    0.01895   -0.03001
 34 Cu    0.00057    0.00078   -0.00069
 35 Cu    0.00060   -0.00081   -0.00332
 36 Cu   -0.00211    0.00429   -0.00491
 37 Cu    0.01154    0.00007   -0.00650
 38 Cu    0.00374    0.01198    0.03873
 39 Cu   -0.01049   -0.00010    0.04102
 40 Cu   -0.00737    0.01233   -0.03654
 41 Cu    0.00311   -0.02573    0.00963
 42 Cu    0.01847    0.02128   -0.02848
 43 Cu    0.00025    0.00073   -0.00171
 44 Cu    0.00001    0.00136   -0.00275
 45 Cu    0.00112   -0.00591   -0.00855
 46 Cu   -0.00103    0.00353   -0.00359
 47 Cu    0.00501    0.00210   -0.00280
 48 H     0.00773   -0.01068   -0.00184
 49 H    -0.01536   -0.01059    0.01342
 50 H     0.00861   -0.01339    0.01741
 51 H     0.01240    0.03597    0.05557
 52 H    -0.01126   -0.24560   -0.32366
 53 H    -0.01083    0.00124    0.00755
 54 H    -0.00859   -0.00138    0.00702
 55 H     0.00876   -0.00653    0.00916
 56 H    -0.00513    0.06444    0.01680
 57 H     0.00055    0.00243   -0.00007
 58 H    -0.00380    0.00215   -0.00116
 59 H    -0.00274   -0.00541    0.00207
 60 H    -0.00361   -0.00143    0.00526
 61 H    -0.00905   -0.02004    0.00774
 62 H    -0.00395   -0.01897    0.00250
 63 H    -0.00564   -0.02615    0.02602
 64 H     0.00264   -0.01337    0.00495
 65 O     0.00582   -0.00644   -0.00962
 66 O     0.00245    0.06298    0.04790
 67 O     0.00181   -0.02242    0.00398
 68 O     0.01294   -0.01521    0.02035
 69 O     0.00194   -0.00093    0.00066
 70 O     0.00138   -0.01509   -0.00895
 71 O    -0.01559    0.00355    0.00609
 72 O     0.02119   -0.03219   -0.00508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172696    1.505498   14.203457    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448012    3.721242   14.195932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733141    1.501542   14.203252    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017574    3.720902   14.195449    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313272    4.483512   16.293880    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992736    2.284921   16.401329    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731088    4.473453   16.349480    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449935    2.259387   16.338228    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731180    5.932708   14.218170    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016908    8.176264   14.190449    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298527    5.945842   14.202686    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583295    8.177878   14.190664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585681    6.714298   16.288387    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291086    8.945431   16.292635    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016884    6.715084   16.283242    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.280511    1.507167   14.220281    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579492    3.719101   14.190014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144110    4.482674   16.262778    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587737    2.249490   16.280813    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161759    5.950085   14.189134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444607    8.175776   14.184784    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726262    8.921913   16.270016    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438526    6.702173   16.280487    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159392    8.932481   16.274969    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302157    1.218438   20.079237    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191739    2.093647   19.058218    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888277    2.057983   20.857656    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056852    4.091911   19.604986    ( 0.0000,  0.0000,  0.0000)
  52 H      4.106708    3.309582   17.514967    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805663    3.532605   20.048850    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021025    4.701414   19.032849    ( 0.0000,  0.0000,  0.0000)
  55 H      4.540294    1.238876   20.756314    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364673    3.257318   19.998534    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438726    5.760860   20.819163    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690339    6.449954   20.951766    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818280    8.647216   20.068088    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998171    8.732851   19.026967    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605132    7.793988   20.440955    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964465    8.426679   19.003062    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665698    5.479121   20.256516    ( 0.0000,  0.0000,  0.0000)
  64 H      4.536538    7.045812   20.542179    ( 0.0000,  0.0000,  0.0000)
  65 O      7.519310    2.110899   19.991558    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033723    4.020167   19.380888    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088706    8.626278   19.964337    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910107    2.125802   21.037217    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018468    6.615019   21.056060    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832562    8.665764   19.998498    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305687    4.409030   19.934498    ( 0.0000,  0.0000,  0.0000)
  72 O      5.022121    6.222581   20.826254    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:41:05  -6.22   +inf  -266.180640    2             
iter:   2  17:42:09  -5.92  -3.95  -266.180452    2             
iter:   3  17:43:14  -6.83  -4.03  -266.180229    1             
iter:   4  17:44:19  -7.59  -5.10  -266.180222    2             

Converged after 4 iterations.

Dipole moment: (35.463571, 24.429757, -0.968059) |e|*Ang

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

Kinetic:       -612.567213
Potential:     +459.399255
External:        +0.000000
XC:            -123.654647
Entropy (-ST):   -0.545228
Local:          +10.914997
--------------------------
Free energy:   -266.452836
Extrapolated:  -266.180222

Fermi level: -3.11553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39423    0.23549
  0   295     -3.29180    0.21338
  0   296     -3.24844    0.19767
  0   297     -3.14031    0.14041

  1   294     -3.50907    0.24521
  1   295     -3.39007    0.23491
  1   296     -3.34652    0.22742
  1   297     -3.23273    0.19087



Forces in eV/Ang:
  0 Cu   -0.00374    0.00582    0.04688
  1 Cu    0.00588   -0.00500    0.04785
  2 Cu   -0.00169   -0.00551    0.04134
  3 Cu    0.00074   -0.00481    0.05271
  4 Cu   -0.00536    0.00412   -0.01046
  5 Cu   -0.00004    0.02257   -0.04051
  6 Cu    0.00179   -0.00969   -0.02841
  7 Cu    0.01064    0.02214   -0.02019
  8 Cu    0.00661    0.00217    0.00335
  9 Cu    0.00028   -0.00028   -0.00049
 10 Cu   -0.00059   -0.00223   -0.00696
 11 Cu    0.00139    0.00247   -0.00615
 12 Cu    0.00924    0.00352   -0.00885
 13 Cu    0.01472   -0.00895   -0.02570
 14 Cu    0.00262    0.02327   -0.00813
 15 Cu    0.01665    0.00627    0.01385
 16 Cu   -0.00062    0.00475    0.04862
 17 Cu    0.00551    0.00539    0.04328
 18 Cu   -0.00104    0.00569    0.04805
 19 Cu    0.00688   -0.00314    0.04090
 20 Cu   -0.00459   -0.00176   -0.01369
 21 Cu   -0.01140    0.03484   -0.02380
 22 Cu   -0.01307    0.02326   -0.00916
 23 Cu    0.00096    0.00029    0.00305
 24 Cu    0.00130    0.00247   -0.00214
 25 Cu    0.00035    0.00213   -0.00069
 26 Cu    0.00238    0.00002   -0.00218
 27 Cu    0.00219    0.00478   -0.00138
 28 Cu    0.00465   -0.00101   -0.00586
 29 Cu    0.00427    0.00490   -0.00177
 30 Cu    0.00685    0.00191    0.04443
 31 Cu   -0.00515   -0.00595    0.03231
 32 Cu   -0.01841    0.03603    0.06387
 33 Cu   -0.00618    0.01898   -0.02949
 34 Cu    0.00065    0.00069   -0.00022
 35 Cu    0.00076   -0.00057   -0.00281
 36 Cu   -0.00236    0.00414   -0.00475
 37 Cu    0.01120    0.00035   -0.00566
 38 Cu    0.00382    0.01190    0.03911
 39 Cu   -0.01056   -0.00012    0.04147
 40 Cu   -0.00727    0.01230   -0.03576
 41 Cu    0.00291   -0.02575    0.01033
 42 Cu    0.01837    0.02131   -0.02773
 43 Cu    0.00028    0.00074   -0.00134
 44 Cu   -0.00003    0.00109   -0.00243
 45 Cu    0.00153   -0.00587   -0.00786
 46 Cu   -0.00066    0.00349   -0.00366
 47 Cu    0.00519    0.00238   -0.00273
 48 H     0.00586   -0.00763   -0.00258
 49 H    -0.01818   -0.01085    0.00549
 50 H     0.00950   -0.01347    0.01709
 51 H     0.01256    0.03580    0.05541
 52 H    -0.01121   -0.24554   -0.32346
 53 H    -0.01060    0.00163    0.00705
 54 H    -0.00906   -0.00115    0.00526
 55 H     0.00934   -0.00576    0.00933
 56 H    -0.00519    0.06478    0.01651
 57 H     0.00171   -0.00031   -0.00088
 58 H    -0.00253    0.00134   -0.00114
 59 H     0.00034   -0.00563    0.00153
 60 H    -0.00206   -0.00095   -0.00351
 61 H    -0.00924   -0.02115    0.00816
 62 H    -0.00379   -0.01900    0.00351
 63 H    -0.01007   -0.03640    0.01839
 64 H     0.00962   -0.02566    0.00883
 65 O     0.00977   -0.00872   -0.00158
 66 O     0.00224    0.06130    0.04690
 67 O     0.00183   -0.02267    0.00195
 68 O     0.01171   -0.01631    0.01997
 69 O    -0.00086    0.00117    0.00071
 70 O    -0.00171   -0.01652    0.00066
 71 O    -0.01539    0.00232    0.00704
 72 O     0.01891   -0.01135   -0.00179

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   230.436   230.434   0.7% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                   1411.362  1411.362   4.6% |-|
Hamiltonian:                               143.427     0.582   0.0% |
 Atomic:                                    21.831     0.410   0.0% |
  XC Correction:                            21.421    21.421   0.1% |
 Calculate atomic Hamiltonians:             86.154    86.154   0.3% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.328     0.328   0.0% |
 XC 3D grid:                                34.529    34.529   0.1% |
LCAO initialization:                        82.732     0.160   0.0% |
 LCAO eigensolver:                           7.390     0.002   0.0% |
  Calculate projections:                     0.095     0.095   0.0% |
  DenseAtomicCorrection:                     0.109     0.109   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.364     0.364   0.0% |
  Potential matrix:                          6.780     6.780   0.0% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              71.701    71.701   0.2% |
 Set positions (LCAO WFS):                   3.480     0.726   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     2.238     2.238   0.0% |
  ST tci:                                    0.350     0.350   0.0% |
  mktci:                                     0.163     0.163   0.0% |
PWDescriptor:                                0.100     0.100   0.0% |
Redistribute:                                0.787     0.787   0.0% |
SCF-cycle:                               22756.671     0.992   0.0% |
 Davidson:                               20310.933  6116.761  19.8% |-------|
  Apply H:                                1688.493  1650.574   5.3% |-|
   HMM T:                                   37.920    37.920   0.1% |
  Subspace diag:                          3200.467     0.185   0.0% |
   calc_h_matrix:                         2193.367   513.695   1.7% ||
    Apply H:                              1679.672  1641.437   5.3% |-|
     HMM T:                                 38.235    38.235   0.1% |
   diagonalize:                             39.067    39.067   0.1% |
   rotate_psi:                             967.849   967.849   3.1% ||
  calc. matrices:                         6852.598  3512.393  11.4% |----|
   Apply H:                               3340.205  3265.504  10.6% |---|
    HMM T:                                  74.701    74.701   0.2% |
  diagonalize:                             530.730   530.730   1.7% ||
  rotate_psi:                             1921.883  1921.883   6.2% |-|
 Density:                                 1302.761     0.012   0.0% |
  Atomic density matrices:                   5.729     5.729   0.0% |
  Mix:                                     503.615   503.615   1.6% ||
  Multipole moments:                         0.396     0.396   0.0% |
  Pseudo density:                          793.009   792.996   2.6% ||
   Symmetrize density:                       0.014     0.014   0.0% |
 Hamiltonian:                              799.707     3.199   0.0% |
  Atomic:                                  119.801     2.007   0.0% |
   XC Correction:                          117.793   117.793   0.4% |
  Calculate atomic Hamiltonians:           480.483   480.483   1.6% ||
  Communicate:                               0.005     0.005   0.0% |
  Poisson:                                   1.890     1.890   0.0% |
  XC 3D grid:                              194.330   194.330   0.6% |
 Orthonormalize:                           342.278     0.033   0.0% |
  calc_s_matrix:                            41.613    41.613   0.1% |
  inverse-cholesky:                          2.100     2.100   0.0% |
  projections:                             224.749   224.749   0.7% |
  rotate_psi_s:                             73.783    73.783   0.2% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                    6293.701  6293.701  20.4% |-------|
-------------------------------------------------------------------
Total:                                             30919.217 100.0%

Date: Sat Aug 28 17:46:58 2021
