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

User:   hhkri@x059.nifl.fysik.dtu.dk
Date:   Sat Aug 28 09:19:39 2021
Arch:   x86_64
Pid:    16835
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:
  eigensolver: dav
  kpts: [2 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: -4355150.169244

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)

8 k-points: 2 x 4 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.25000000   -0.37500000    0.00000000          2/8
   1:     0.25000000   -0.12500000    0.00000000          2/8
   2:     0.25000000    0.12500000    0.00000000          2/8
   3:     0.25000000    0.37500000    0.00000000          2/8

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 124682, 124768
  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: 72*42*240 grid
  Fine grid: 144*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 144*84*480 grid
  Using the PBE Exchange-Correlation functional
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 411.23 MiB
  Calculator: 2891.58 MiB
    Density: 33.21 MiB
      Arrays: 12.00 MiB
      Localized functions: 16.60 MiB
      Mixer: 4.61 MiB
    Hamiltonian: 8.29 MiB
      Arrays: 7.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.45 MiB
    Wavefunctions: 2850.08 MiB
      Arrays psit_nG: 1365.03 MiB
      Eigensolver: 1453.02 MiB
      Projections: 1.92 MiB
      Projectors: 1.82 MiB
      PW-descriptor: 28.28 MiB

Total number of cores used: 48
Parallelization over k-points: 4
Domain decomposition: 2 x 1 x 6

Number of atoms: 147
Number of atomic orbitals: 963
Number of bands in calculation: 717
Bands to converge: occupied states only
Number of valence electrons: 1187

... initialized

Initializing position-dependent things.

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

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 |    | H        O         H        O       |  
 |    |         H    H O           H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO  H     H       OHO  H      |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157215    1.457288   14.196229    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440993    3.678562   14.197190    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727617    1.459644   14.204757    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013751    3.679004   14.206226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286940    4.398071   16.338179    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006852    2.178262   16.332546    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718128    4.404386   16.301126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431395    2.174204   16.320746    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727661    5.911351   14.205026    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013806    8.130965   14.206058    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293994    5.903146   14.207206    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577172    8.135620   14.198420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576585    6.629527   16.302413    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287013    8.850518   16.338256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006678    6.629684   16.333246    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294132    1.451240   14.206831    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577227    3.683505   14.197920    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146315    4.402824   16.294916    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576565    2.178128   16.302469    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157388    5.909282   14.196511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440848    8.130462   14.197130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718036    8.856673   16.299998    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431610    6.625623   16.321335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146371    8.855359   16.295599    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347274    1.729933   19.655742    ( 0.0000,  0.0000,  0.0000)
  49 H      7.353484    2.628072   18.534723    ( 0.0000,  0.0000,  0.0000)
  50 H      6.165490    2.372165   20.052103    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033772    4.564177   19.645132    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181239    4.471541   18.534307    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801631    4.011694   19.682832    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386122    4.894205   18.518382    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707592    1.445991   20.050939    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636733    3.136373   20.068999    ( 0.0000,  0.0000,  0.0000)
  57 H      0.347540    6.181609   19.655805    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354159    7.080352   18.534221    ( 0.0000,  0.0000,  0.0000)
  59 H      6.564309    6.924432   20.053487    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033146    9.016211   19.647178    ( 0.0000,  0.0000,  0.0000)
  61 H      4.181391    8.923983   18.534517    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801167    8.462995   19.682994    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386497    9.345541   18.519210    ( 0.0000,  0.0000,  0.0000)
  64 H      4.706641    5.898249   20.053784    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636299    7.589342   20.068448    ( 0.0000,  0.0000,  0.0000)
  66 O      7.471964    2.567151   19.553240    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049015    4.485016   19.552389    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346878    0.398983   19.542037    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147814    2.300650   20.438840    ( 0.0000,  0.0000,  0.0000)
  70 O      7.471768    7.018512   19.552937    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048496    8.936807   19.552090    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347549    4.850947   19.540992    ( 0.0000,  0.0000,  0.0000)
  73 O      5.146888    6.753535   20.439822    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.868214    1.457288   14.196229    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151992    3.678562   14.197190    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.438616    1.459644   14.204757    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724750    3.679004   14.206226    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997939    4.398071   16.338179    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.717851    2.178262   16.332546    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.429127    4.404386   16.301126    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142394    2.174204   16.320746    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438660    5.911351   14.205026    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724805    8.130965   14.206058    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004993    5.903146   14.207206    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288171    8.135620   14.198420    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287584    6.629527   16.302413    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998012    8.850518   16.338256    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.717677    6.629684   16.333246    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005131    1.451240   14.206831    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288226    3.683505   14.197920    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.857314    4.402824   16.294916    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287564    2.178128   16.302469    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868387    5.909282   14.196511    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151847    8.130462   14.197130    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429035    8.856673   16.299998    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142609    6.625623   16.321335    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857370    8.855359   16.295599    ( 0.0000,  0.0000,  0.0000)
 122 H      8.058273    1.729933   19.655742    ( 0.0000,  0.0000,  0.0000)
 123 H     15.064483    2.628072   18.534723    ( 0.0000,  0.0000,  0.0000)
 124 H     13.876489    2.372165   20.052103    ( 0.0000,  0.0000,  0.0000)
 125 H     10.744771    4.564177   19.645132    ( 0.0000,  0.0000,  0.0000)
 126 H     11.892238    4.471541   18.534307    ( 0.0000,  0.0000,  0.0000)
 127 H      8.512630    4.011694   19.682832    ( 0.0000,  0.0000,  0.0000)
 128 H     12.418591    1.445991   20.050939    ( 0.0000,  0.0000,  0.0000)
 129 H     12.347732    3.136373   20.068999    ( 0.0000,  0.0000,  0.0000)
 130 H      8.558539    5.781609   19.655805    ( 0.0000,  0.0000,  0.0000)
 131 H     15.065158    7.080352   18.534221    ( 0.0000,  0.0000,  0.0000)
 132 H     13.875308    6.824432   20.053487    ( 0.0000,  0.0000,  0.0000)
 133 H     10.744145    9.016211   19.647178    ( 0.0000,  0.0000,  0.0000)
 134 H     11.892390    8.923983   18.534517    ( 0.0000,  0.0000,  0.0000)
 135 H      8.512166    8.462995   19.682994    ( 0.0000,  0.0000,  0.0000)
 136 H      9.097496    9.345541   18.519210    ( 0.0000,  0.0000,  0.0000)
 137 H     12.417640    5.898249   20.053784    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347298    7.589342   20.068448    ( 0.0000,  0.0000,  0.0000)
 139 O     15.182963    2.567151   19.553240    ( 0.0000,  0.0000,  0.0000)
 140 O     11.760014    4.485016   19.552389    ( 0.0000,  0.0000,  0.0000)
 141 O      9.057877    0.398983   19.542037    ( 0.0000,  0.0000,  0.0000)
 142 O     12.858813    2.300650   20.438840    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182767    7.018512   19.552937    ( 0.0000,  0.0000,  0.0000)
 144 O     11.759495    8.936807   19.552090    ( 0.0000,  0.0000,  0.0000)
 145 O      9.058548    4.850947   19.540992    ( 0.0000,  0.0000,  0.0000)
 146 O     12.857887    6.753535   20.439822    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:22:12  +0.55   +inf  -630.764130    3             
iter:   2  09:23:09  -1.42  -1.13  -609.288997    5             
iter:   3  09:24:07  -0.85  -1.17  -687.945331    37            
iter:   4  09:25:04  -0.31  -1.09  -654.532095    38            
iter:   5  09:26:02  -1.62  -1.40  -581.269724    36            
iter:   6  09:26:59  -1.72  -1.53  -552.404913    3             
iter:   7  09:27:56  -1.44  -1.67  -555.588010    34            
iter:   8  09:28:54  -1.79  -1.58  -545.850791    4             
iter:   9  09:29:51  -1.28  -1.76  -540.115429    37            
iter:  10  09:30:49  -2.86  -1.99  -538.698142    3             
iter:  11  09:31:46  -2.33  -2.00  -537.371710    4             
iter:  12  09:32:43  -2.75  -2.21  -536.927964    3             
iter:  13  09:33:41  -3.43  -2.37  -536.597048    3             
iter:  14  09:34:38  -3.33  -2.62  -536.528809    3             
iter:  15  09:35:36  -3.88  -2.79  -536.491293    3             
iter:  16  09:36:33  -4.39  -2.92  -536.478021    3             
iter:  17  09:37:30  -4.53  -3.01  -536.476137    3             
iter:  18  09:38:28  -4.75  -3.10  -536.470601    3             
iter:  19  09:39:25  -4.79  -3.26  -536.470386    3             
iter:  20  09:40:22  -5.97  -3.39  -536.469209    2             
iter:  21  09:41:20  -5.60  -3.42  -536.469690    2             
iter:  22  09:42:17  -5.24  -3.47  -536.469407    3             
iter:  23  09:43:15  -6.13  -3.71  -536.468882    3             
iter:  24  09:44:12  -5.99  -3.81  -536.468645    3             
iter:  25  09:45:09  -6.72  -3.89  -536.468622    2             
iter:  26  09:46:07  -6.38  -4.01  -536.468600    2             
iter:  27  09:47:04  -6.70  -4.29  -536.468543    2             
iter:  28  09:48:02  -7.38  -4.42  -536.468483    2             
iter:  29  09:48:59  -7.48  -4.51  -536.468435    2             

Converged after 29 iterations.

Dipole moment: (94.508397, -15.782189, 0.925967) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1240.546819
Potential:     +929.916319
External:        +0.000000
XC:            -247.054242
Entropy (-ST):   -1.070723
Local:          +21.751669
--------------------------
Free energy:   -537.003797
Extrapolated:  -536.468435

Fermi level: -1.95455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.04052    0.35129
  0   592     -2.03438    0.34480
  0   593     -1.93588    0.22673
  0   594     -1.91056    0.19588

  1   591     -2.10702    0.41061
  1   592     -2.03427    0.34469
  1   593     -1.99911    0.30479
  1   594     -1.99004    0.29390


No gap

Forces in eV/Ang:
  0 Cu   -0.00181   -0.00041    0.03225
  1 Cu    0.00124    0.00415    0.04612
  2 Cu    0.00215   -0.00120    0.04258
  3 Cu    0.00163    0.00161    0.04418
  4 Cu    0.00165   -0.01654   -0.01288
  5 Cu    0.00594   -0.01551   -0.00617
  6 Cu   -0.00818   -0.02265    0.00646
  7 Cu   -0.00874   -0.02078    0.00738
  8 Cu    0.00155    0.00220   -0.00328
  9 Cu    0.00023    0.00424   -0.00123
 10 Cu    0.00088    0.00424    0.00095
 11 Cu   -0.00693    0.00004   -0.00244
 12 Cu   -0.02262   -0.00396   -0.09638
 13 Cu    0.00404    0.00290   -0.03794
 14 Cu   -0.01044   -0.00268   -0.06676
 15 Cu    0.00185    0.00397   -0.02385
 16 Cu   -0.00236    0.00161    0.04423
 17 Cu   -0.00205    0.00119    0.03282
 18 Cu    0.00313    0.00144    0.03638
 19 Cu    0.00035   -0.00130    0.04282
 20 Cu   -0.01141   -0.02567    0.00263
 21 Cu   -0.00642   -0.01813    0.01620
 22 Cu   -0.01200   -0.00962   -0.00637
 23 Cu   -0.00093    0.00130    0.00555
 24 Cu    0.00060    0.00523    0.01341
 25 Cu   -0.00536    0.00604    0.02185
 26 Cu   -0.00027    0.00986    0.00684
 27 Cu   -0.01885    0.02854   -0.17056
 28 Cu    0.00519    0.02436   -0.06858
 29 Cu   -0.00763    0.00048   -0.05914
 30 Cu    0.00168    0.00114    0.04564
 31 Cu   -0.00025    0.00004    0.03429
 32 Cu   -0.01450   -0.01160   -0.00984
 33 Cu   -0.00986   -0.01184   -0.02478
 34 Cu   -0.00271    0.00046   -0.00492
 35 Cu    0.00983    0.00657    0.04022
 36 Cu   -0.00181    0.00404   -0.02256
 37 Cu   -0.00724   -0.02727   -0.08010
 38 Cu    0.00005    0.00264    0.04101
 39 Cu    0.00120    0.00216    0.04430
 40 Cu   -0.01043   -0.01338   -0.02297
 41 Cu    0.00339   -0.01707   -0.00705
 42 Cu    0.00579   -0.01523   -0.00555
 43 Cu    0.00066    0.00232   -0.00473
 44 Cu   -0.00221    0.00432   -0.00012
 45 Cu   -0.01098    0.00719   -0.06744
 46 Cu   -0.00393    0.00833   -0.03215
 47 Cu   -0.00170    0.00125   -0.02340
 48 H     0.03574   -0.02667    0.02592
 49 H     0.05754    0.01973    0.36860
 50 H    -0.04326    0.00672    0.08068
 51 H     0.23613    0.00816    0.03020
 52 H    -0.03166    0.01924    0.42944
 53 H     0.02513    0.03862    0.01408
 54 H    -0.00226   -0.00545    0.15953
 55 H     0.00609   -0.04992    0.04874
 56 H     0.00678    0.05496    0.04233
 57 H     0.04285   -0.01809    0.03066
 58 H    -0.39592   -0.14129    1.12141
 59 H    -0.71015   -0.19069   -0.56170
 60 H     0.25532   -0.01322   -0.00102
 61 H    -0.04236   -0.00836    0.42693
 62 H     0.03476    0.03077    0.02759
 63 H    -0.00154   -0.00258    0.16130
 64 H     0.50161    1.12261    0.43420
 65 H     0.57604   -1.26228    0.47610
 66 O    -0.04601   -0.18042   -0.37796
 67 O    -0.29146   -0.48988   -0.54278
 68 O    -0.13787    0.01674   -0.17878
 69 O     0.02958   -0.00582   -0.07802
 70 O     1.69432    0.56102   -0.70135
 71 O    -0.31563    0.54118   -0.55254
 72 O    -0.13014    0.00701   -0.17025
 73 O    -0.80658    0.10222   -0.21953
 74 Cu   -0.00031    0.00167    0.03786
 75 Cu    0.00202    0.00302    0.04492
 76 Cu    0.00212    0.00280    0.04414
 77 Cu    0.00072   -0.00135    0.04056
 78 Cu   -0.00149   -0.01312   -0.00099
 79 Cu    0.00668   -0.01478   -0.00878
 80 Cu   -0.01068   -0.02611   -0.00764
 81 Cu   -0.00508   -0.02015    0.00333
 82 Cu    0.00461   -0.00546   -0.00265
 83 Cu   -0.00429    0.01396    0.04329
 84 Cu    0.00395   -0.00736   -0.00608
 85 Cu    0.01167   -0.00123   -0.00934
 86 Cu    0.00468    0.00635   -0.01811
 87 Cu   -0.00232    0.00195   -0.01599
 88 Cu    0.05409   -0.00735   -0.11199
 89 Cu    0.01659   -0.01999   -0.05656
 90 Cu   -0.00168    0.00051    0.04557
 91 Cu   -0.00050    0.00173    0.03552
 92 Cu    0.00359    0.00384    0.03512
 93 Cu    0.00100   -0.00188    0.04286
 94 Cu   -0.01114   -0.02577   -0.00481
 95 Cu   -0.00849   -0.01890    0.01541
 96 Cu   -0.01275   -0.00962   -0.01085
 97 Cu    0.00103    0.00198    0.01792
 98 Cu    0.00262    0.00612   -0.00219
 99 Cu    0.00252    0.00467   -0.00330
100 Cu    0.00142    0.00091   -0.00311
101 Cu    0.00025    0.00269   -0.02452
102 Cu    0.00306    0.00352   -0.01834
103 Cu    0.00004    0.00339   -0.02191
104 Cu    0.00043   -0.00014    0.04128
105 Cu   -0.00175    0.00360    0.03552
106 Cu   -0.01429   -0.01047   -0.01078
107 Cu   -0.00785   -0.01241   -0.02425
108 Cu   -0.00110    0.00570    0.00035
109 Cu   -0.00108    0.00274   -0.00018
110 Cu    0.00194   -0.00230    0.08777
111 Cu    0.00050   -0.00166   -0.02342
112 Cu    0.00165    0.00256    0.03896
113 Cu    0.00344    0.00023    0.04169
114 Cu   -0.01001   -0.01976   -0.01389
115 Cu    0.00240   -0.01690   -0.00577
116 Cu    0.00400   -0.01545   -0.00683
117 Cu    0.00755   -0.00709    0.05585
118 Cu    0.00581    0.01549   -0.00676
119 Cu    0.00154    0.00325   -0.02590
120 Cu    0.04092    0.06667   -0.09747
121 Cu    0.00702    0.00376   -0.05679
122 H    -0.04806    0.03243    0.03100
123 H     0.01316   -0.00594    0.12857
124 H    -0.09873   -0.00629    0.06476
125 H    -0.72422    0.22655   -0.06353
126 H    -0.04622    0.01283    0.31350
127 H    -0.18362    1.09704    0.01761
128 H     0.01455    0.04060    0.05613
129 H    -0.05520    0.09413    0.00395
130 H    -0.12731   -1.78503   -0.09723
131 H     0.01195   -0.01120    0.14216
132 H    -0.09821   -0.01058    0.06168
133 H    -0.13341    0.01442    0.02891
134 H    -0.02302    0.00174    0.16308
135 H    -0.38564   -0.41348    0.08205
136 H    -0.02866   -0.00088    0.28611
137 H    -0.05206   -0.06031    0.01621
138 H     0.00486   -0.04844    0.05442
139 O     0.00747    0.01060   -0.15773
140 O     0.33876   -0.08655   -0.31549
141 O     0.28623    0.19014   -0.33469
142 O     0.06922   -0.06849   -0.06083
143 O     0.01014    0.01912   -0.16829
144 O     0.08375   -0.00521   -0.18607
145 O     0.62132    0.55322    0.34841
146 O     0.06662    0.05721   -0.07163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
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 |    |                                     |  
 |    | H        O         H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO  H     H        HO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157370    1.457508   14.195901    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441016    3.678986   14.197067    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727705    1.460068   14.204852    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013058    3.679008   14.205982    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284678    4.397675   16.328541    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007256    2.178552   16.328752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717084    4.404118   16.294450    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431580    2.174601   16.318361    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727568    5.911481   14.205581    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013866    8.131488   14.207399    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293458    5.903750   14.209391    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577145    8.136606   14.199104    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574700    6.632381   16.285357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287532    8.852954   16.331398    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005915    6.629732   16.327332    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293861    1.451286   14.206339    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578210    3.684162   14.201942    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146134    4.403228   16.292660    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575841    2.175401   16.294459    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157454    5.909514   14.196038    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440627    8.130894   14.197118    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716938    8.857392   16.293254    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431217    6.626456   16.318120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146201    8.855484   16.293259    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350848    1.727266   19.658334    ( 0.0000,  0.0000,  0.0000)
  49 H      7.359238    2.630045   18.571583    ( 0.0000,  0.0000,  0.0000)
  50 H      6.161164    2.372837   20.060171    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057385    4.564993   19.648152    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178073    4.473465   18.577251    ( 0.0000,  0.0000,  0.0000)
  53 H      0.804144    4.015556   19.684240    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385896    4.893660   18.534335    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708201    1.440999   20.055813    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637411    3.141869   20.073232    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351825    6.179800   19.658871    ( 0.0000,  0.0000,  0.0000)
  58 H      7.314567    7.066223   18.646362    ( 0.0000,  0.0000,  0.0000)
  59 H      6.493294    6.905363   19.997317    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058678    9.014889   19.647076    ( 0.0000,  0.0000,  0.0000)
  61 H      4.177155    8.923147   18.577210    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804643    8.466072   19.685753    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386343    9.345283   18.535340    ( 0.0000,  0.0000,  0.0000)
  64 H      4.756802    6.010510   20.097204    ( 0.0000,  0.0000,  0.0000)
  65 H      4.693903    7.463114   20.116058    ( 0.0000,  0.0000,  0.0000)
  66 O      7.467363    2.549109   19.515444    ( 0.0000,  0.0000,  0.0000)
  67 O      4.019869    4.436028   19.498111    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333091    0.400657   19.524159    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150772    2.300068   20.431038    ( 0.0000,  0.0000,  0.0000)
  70 O      7.641200    7.074614   19.482802    ( 0.0000,  0.0000,  0.0000)
  71 O      4.016933    8.990925   19.496836    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334535    4.851648   19.523967    ( 0.0000,  0.0000,  0.0000)
  73 O      5.066230    6.763757   20.417869    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.868675    1.456742   14.195964    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151563    3.679958   14.201519    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.439011    1.458908   14.204149    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725917    3.678881   14.205292    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998407    4.398706   16.336368    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.717619    2.178457   16.330947    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.434536    4.403651   16.289927    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144053    2.172205   16.315090    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438763    5.911549   14.206818    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725067    8.131577   14.205839    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005245    5.903613   14.206876    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288313    8.135711   14.198109    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287609    6.629796   16.299961    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998318    8.850870   16.336422    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.717681    6.630023   16.331055    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005021    1.451810   14.206866    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288118    3.683779   14.197902    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.857508    4.402594   16.303693    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287614    2.177962   16.300127    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869142    5.908573   14.202096    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152428    8.132011   14.196454    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429189    8.856998   16.297408    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146701    6.632290   16.311588    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858072    8.855735   16.289920    ( 0.0000,  0.0000,  0.0000)
 122 H      8.053467    1.733176   19.658842    ( 0.0000,  0.0000,  0.0000)
 123 H     15.065799    2.627478   18.547580    ( 0.0000,  0.0000,  0.0000)
 124 H     13.866616    2.371536   20.058579    ( 0.0000,  0.0000,  0.0000)
 125 H     10.672349    4.586832   19.638779    ( 0.0000,  0.0000,  0.0000)
 126 H     11.887616    4.472824   18.565657    ( 0.0000,  0.0000,  0.0000)
 127 H      8.494268    4.121398   19.684593    ( 0.0000,  0.0000,  0.0000)
 128 H     12.420046    1.450051   20.056552    ( 0.0000,  0.0000,  0.0000)
 129 H     12.342212    3.145786   20.069394    ( 0.0000,  0.0000,  0.0000)
 130 H      8.545808    5.603106   19.646082    ( 0.0000,  0.0000,  0.0000)
 131 H     15.066353    7.079232   18.548437    ( 0.0000,  0.0000,  0.0000)
 132 H     13.865487    6.823374   20.059655    ( 0.0000,  0.0000,  0.0000)
 133 H     10.730804    9.017653   19.650069    ( 0.0000,  0.0000,  0.0000)
 134 H     11.890088    8.924157   18.550825    ( 0.0000,  0.0000,  0.0000)
 135 H      8.473602    8.421647   19.691199    ( 0.0000,  0.0000,  0.0000)
 136 H      9.094630    9.345453   18.547821    ( 0.0000,  0.0000,  0.0000)
 137 H     12.412434    5.892218   20.055405    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347784    7.584498   20.073890    ( 0.0000,  0.0000,  0.0000)
 139 O     15.183710    2.568211   19.537467    ( 0.0000,  0.0000,  0.0000)
 140 O     11.793890    4.476361   19.520840    ( 0.0000,  0.0000,  0.0000)
 141 O      9.086500    0.417997   19.508568    ( 0.0000,  0.0000,  0.0000)
 142 O     12.865735    2.293801   20.432757    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183781    7.020424   19.536108    ( 0.0000,  0.0000,  0.0000)
 144 O     11.767870    8.936286   19.533483    ( 0.0000,  0.0000,  0.0000)
 145 O      9.120680    4.906269   19.575833    ( 0.0000,  0.0000,  0.0000)
 146 O     12.864549    6.759256   20.432659    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:50:35  -1.52   +inf  -550.497508    37            
iter:   2  09:51:32  -1.48  -1.72  -547.948411    36            
iter:   3  09:52:29  -1.79  -1.79  -540.454513    3             
iter:   4  09:53:27  -2.83  -1.94  -535.121601    3             
iter:   5  09:54:24  -2.54  -2.51  -534.710963    4             
iter:   6  09:55:22  -2.94  -2.32  -534.242019    4             
iter:   7  09:56:19  -3.38  -2.50  -533.976202    3             
iter:   8  09:57:17  -3.18  -2.76  -534.019859    4             
iter:   9  09:58:14  -4.20  -2.86  -533.972312    3             
iter:  10  09:59:12  -3.86  -2.87  -533.909425    3             
iter:  11  10:00:09  -4.69  -3.18  -533.909396    3             
iter:  12  10:01:06  -4.67  -3.36  -533.907200    3             
iter:  13  10:02:04  -5.20  -3.40  -533.907350    3             
iter:  14  10:03:01  -5.42  -3.56  -533.907050    3             
iter:  15  10:03:59  -5.64  -3.74  -533.906485    3             
iter:  16  10:04:57  -5.78  -3.94  -533.906457    2             
iter:  17  10:05:54  -5.84  -4.04  -533.906452    3             
iter:  18  10:06:51  -6.51  -4.19  -533.906366    2             
iter:  19  10:07:49  -6.92  -4.34  -533.906244    2             
iter:  20  10:08:46  -6.45  -4.40  -533.906274    2             
iter:  21  10:09:44  -6.94  -4.45  -533.906145    2             
iter:  22  10:10:41  -7.61  -4.66  -533.906166    2             

Converged after 22 iterations.

Dipole moment: (94.336443, -19.074481, 1.442147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1198.069006
Potential:     +900.770899
External:        +0.000000
XC:            -257.928407
Entropy (-ST):   -1.069065
Local:          +21.854880
--------------------------
Free energy:   -534.440698
Extrapolated:  -533.906166

Fermi level: -1.74665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -1.83307    0.35176
  0   592     -1.82544    0.34368
  0   593     -1.72702    0.22554
  0   594     -1.70375    0.19718

  1   591     -1.89518    0.40768
  1   592     -1.82798    0.34641
  1   593     -1.79381    0.30787
  1   594     -1.78403    0.29618


No gap

Forces in eV/Ang:
  0 Cu   -0.00104   -0.00070    0.03662
  1 Cu    0.00268    0.00390    0.04835
  2 Cu    0.00251    0.00019    0.04618
  3 Cu    0.00078    0.00081    0.04645
  4 Cu    0.00190   -0.01715   -0.01362
  5 Cu    0.00620   -0.01531   -0.00689
  6 Cu   -0.00615   -0.02009    0.00909
  7 Cu   -0.00901   -0.02050    0.00712
  8 Cu   -0.00118    0.00283   -0.00841
  9 Cu   -0.00453    0.00380   -0.01232
 10 Cu   -0.00070    0.00205   -0.01018
 11 Cu   -0.00212    0.00050   -0.02404
 12 Cu    0.00290    0.01545   -0.04649
 13 Cu    0.00287    0.00487   -0.04257
 14 Cu   -0.01990    0.00549   -0.11923
 15 Cu   -0.00294    0.00789   -0.03070
 16 Cu   -0.00059    0.00128    0.04673
 17 Cu   -0.00200    0.00076    0.03608
 18 Cu    0.00339    0.00154    0.03983
 19 Cu    0.00120   -0.00057    0.04710
 20 Cu   -0.01153   -0.02529    0.00416
 21 Cu   -0.00492   -0.01665    0.01620
 22 Cu   -0.00843   -0.00952    0.00529
 23 Cu   -0.00222    0.00258   -0.01819
 24 Cu   -0.00371    0.00266   -0.01829
 25 Cu   -0.01024    0.00085   -0.03501
 26 Cu    0.00163    0.00688   -0.02362
 27 Cu   -0.01163   -0.01014   -0.12994
 28 Cu   -0.00937    0.01807   -0.05807
 29 Cu   -0.00338    0.00693   -0.02441
 30 Cu    0.00192    0.00096    0.04680
 31 Cu    0.00003    0.00094    0.03813
 32 Cu   -0.01369   -0.01342   -0.01139
 33 Cu   -0.00935   -0.01174   -0.02296
 34 Cu   -0.00423    0.00802   -0.02549
 35 Cu    0.00999    0.00462    0.00004
 36 Cu   -0.00377   -0.00088   -0.04902
 37 Cu    0.00729   -0.00875   -0.10282
 38 Cu    0.00016    0.00185    0.04518
 39 Cu    0.00213    0.00231    0.04714
 40 Cu   -0.00977   -0.01240   -0.02334
 41 Cu    0.00406   -0.01683   -0.00597
 42 Cu    0.00636   -0.01474   -0.00811
 43 Cu   -0.00047    0.00254   -0.01060
 44 Cu   -0.00133    0.00268   -0.01322
 45 Cu   -0.01476   -0.00655   -0.11825
 46 Cu    0.00101    0.00846   -0.01908
 47 Cu   -0.00510   -0.00332   -0.05333
 48 H    -0.09030    0.13362   -0.11441
 49 H    -0.22978    0.12261   -2.55686
 50 H     0.03309   -0.02737   -0.11400
 51 H    -1.13047    0.08418   -0.07702
 52 H     0.39607    0.08797   -3.43718
 53 H    -0.16154   -0.19903   -0.04128
 54 H     0.01620    0.00443   -0.97524
 55 H    -0.08435   -0.02770   -0.15046
 56 H    -0.04869   -0.06367   -0.12111
 57 H    -0.10416    0.15814   -0.12275
 58 H    -1.55552    0.12835   -5.64076
 59 H     2.22887    0.45135   -0.77944
 60 H    -1.59918    0.15499   -0.06517
 61 H     0.34254   -0.15752   -3.33393
 62 H    -0.14867   -0.13803   -0.05874
 63 H     0.02082    0.00339   -0.98696
 64 H    -2.87784   -6.31769   -2.88645
 65 H    -4.76020    8.26476   -3.77289
 66 O     0.05664    0.33337    2.85786
 67 O     0.86093   -0.31114    3.68284
 68 O    -0.06316    0.17170    1.16515
 69 O    -0.04377    0.10230    0.28461
 70 O    -1.42222   -0.36013    7.03692
 71 O     1.45813    0.29498    3.52291
 72 O     0.00360    0.26279    1.12777
 73 O     8.62754   -1.99073    6.76422
 74 Cu   -0.00081    0.00156    0.04064
 75 Cu    0.00046    0.00243    0.04700
 76 Cu    0.00155    0.00250    0.04352
 77 Cu   -0.00010   -0.00063    0.04345
 78 Cu   -0.00412   -0.01146    0.00318
 79 Cu    0.00481   -0.01425   -0.01117
 80 Cu   -0.01023   -0.02599   -0.00868
 81 Cu   -0.00408   -0.01930    0.00255
 82 Cu    0.00381    0.00681   -0.02170
 83 Cu   -0.00744    0.00431    0.00386
 84 Cu    0.00708    0.00253   -0.01444
 85 Cu    0.01121   -0.00253   -0.02230
 86 Cu    0.01793    0.00745   -0.03164
 87 Cu    0.00462   -0.00336   -0.02210
 88 Cu    0.00077    0.00025   -0.11351
 89 Cu    0.01252    0.01242   -0.04048
 90 Cu   -0.00139    0.00045    0.04754
 91 Cu   -0.00054    0.00185    0.04005
 92 Cu    0.00182    0.00329    0.03894
 93 Cu   -0.00006   -0.00130    0.04642
 94 Cu   -0.01066   -0.02523   -0.00560
 95 Cu   -0.00916   -0.01801    0.01476
 96 Cu   -0.01301   -0.00975   -0.01135
 97 Cu    0.01124    0.00318   -0.02124
 98 Cu    0.00618    0.00335   -0.00990
 99 Cu    0.00031    0.00396   -0.00872
100 Cu   -0.00038    0.00189   -0.00813
101 Cu    0.00011   -0.00277   -0.05367
102 Cu    0.00397    0.00653   -0.02650
103 Cu    0.00997    0.00939   -0.02186
104 Cu    0.00014   -0.00012    0.04454
105 Cu   -0.00021    0.00296    0.04038
106 Cu   -0.01389   -0.01052   -0.01064
107 Cu   -0.00725   -0.00817   -0.01393
108 Cu    0.00166    0.00193   -0.00705
109 Cu    0.00190    0.00124   -0.00794
110 Cu    0.00772   -0.00575   -0.00182
111 Cu    0.00062   -0.00389   -0.05188
112 Cu    0.00075    0.00120    0.04057
113 Cu    0.00279    0.00034    0.04380
114 Cu   -0.01101   -0.02284   -0.01134
115 Cu    0.00240   -0.01894   -0.00343
116 Cu   -0.00018   -0.01454    0.00589
117 Cu    0.00646   -0.00741    0.00547
118 Cu    0.00487    0.00941   -0.02114
119 Cu    0.00726    0.00617   -0.06575
120 Cu    0.02748    0.02315   -0.06509
121 Cu    0.00625    0.00642   -0.12002
122 H     0.32230   -0.28681   -0.15424
123 H    -0.07681    0.02182   -0.79090
124 H     0.15159   -0.02098   -0.12353
125 H     1.78226    0.08257   -0.32668
126 H     0.32294   -0.03105   -2.30543
127 H     0.66921    0.03367   -0.15142
128 H    -0.05862   -0.26565   -0.14456
129 H     0.17215   -0.12975   -0.01347
130 H    -2.84771    4.72805    0.25772
131 H    -0.08492    0.02389   -0.87330
132 H     0.17991    0.04548   -0.14427
133 H     0.39845    0.01725   -0.18095
134 H     0.11790   -0.01399   -1.03318
135 H     0.78088    1.10453   -0.59364
136 H     0.03572    0.06932   -2.14326
137 H     0.16315    0.12426    0.01615
138 H    -0.06454    0.24365   -0.13521
139 O     0.26234   -0.17501    0.97565
140 O    -2.69855    0.24834    2.83271
141 O    -0.86764   -1.43827    2.79104
142 O    -0.38195    0.52934    0.24480
143 O     0.32850   -0.22589    1.07091
144 O    -0.68451    0.01879    1.31789
145 O     3.00630   -5.45111    0.04926
146 O    -0.41087   -0.52415    0.23326

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        O         H        O       |  
 |    |         H    H O           H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO  H     H        HO  H      |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157250    1.457338   14.196154    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440998    3.678658   14.197162    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727637    1.459740   14.204779    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013593    3.679005   14.206171    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286426    4.397981   16.335988    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006944    2.178328   16.331683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717891    4.404325   16.299608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431437    2.174294   16.320204    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727640    5.911381   14.205152    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013820    8.131084   14.206363    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293872    5.903283   14.207703    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577166    8.135844   14.198576    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576156    6.630176   16.298535    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287131    8.851072   16.336697    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006505    6.629695   16.331901    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294070    1.451250   14.206719    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577450    3.683654   14.198834    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146274    4.402916   16.294403    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576400    2.177508   16.300648    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157403    5.909335   14.196403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440798    8.130560   14.197127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717786    8.856836   16.298465    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431521    6.625812   16.320604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146332    8.855387   16.295067    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348087    1.729327   19.656331    ( 0.0000,  0.0000,  0.0000)
  49 H      7.354792    2.628521   18.543103    ( 0.0000,  0.0000,  0.0000)
  50 H      6.164506    2.372318   20.053937    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039140    4.564362   19.645818    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180519    4.471978   18.544070    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802202    4.012572   19.683152    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386071    4.894081   18.522009    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707730    1.444856   20.052047    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636887    3.137622   20.069961    ( 0.0000,  0.0000,  0.0000)
  57 H      0.348514    6.181198   19.656502    ( 0.0000,  0.0000,  0.0000)
  58 H      7.345158    7.077140   18.559715    ( 0.0000,  0.0000,  0.0000)
  59 H      6.548164    6.920097   20.040717    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038951    9.015910   19.647155    ( 0.0000,  0.0000,  0.0000)
  61 H      4.180428    8.923793   18.544223    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801957    8.463695   19.683621    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386462    9.345482   18.522877    ( 0.0000,  0.0000,  0.0000)
  64 H      4.718045    5.923771   20.063655    ( 0.0000,  0.0000,  0.0000)
  65 H      4.649395    7.560645   20.079272    ( 0.0000,  0.0000,  0.0000)
  66 O      7.470918    2.563049   19.544647    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042389    4.473879   19.540049    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343744    0.399364   19.537973    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148486    2.300518   20.437066    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510287    7.031266   19.536992    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041320    8.949110   19.539528    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344590    4.851106   19.537122    ( 0.0000,  0.0000,  0.0000)
  73 O      5.128551    6.755859   20.434831    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.868319    1.457164   14.196169    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151894    3.678879   14.198174    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.438706    1.459477   14.204619    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725015    3.678976   14.206014    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998045    4.398215   16.337767    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.717798    2.178306   16.332183    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.430357    4.404219   16.298580    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142771    2.173749   16.319460    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438684    5.911396   14.205433    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724865    8.131104   14.206008    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005050    5.903252   14.207131    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288203    8.135641   14.198349    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287590    6.629588   16.301856    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998082    8.850598   16.337839    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.717678    6.629761   16.332748    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005106    1.451370   14.206839    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288202    3.683567   14.197916    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.857358    4.402772   16.296911    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287575    2.178090   16.301937    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868559    5.909121   14.197781    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151979    8.130814   14.196976    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429070    8.856747   16.299409    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143539    6.627139   16.319119    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857530    8.855445   16.294308    ( 0.0000,  0.0000,  0.0000)
 122 H      8.057180    1.730670   19.656447    ( 0.0000,  0.0000,  0.0000)
 123 H     15.064782    2.627937   18.537646    ( 0.0000,  0.0000,  0.0000)
 124 H     13.874244    2.372022   20.053575    ( 0.0000,  0.0000,  0.0000)
 125 H     10.728306    4.569327   19.643688    ( 0.0000,  0.0000,  0.0000)
 126 H     11.891187    4.471833   18.541434    ( 0.0000,  0.0000,  0.0000)
 127 H      8.508456    4.036634   19.683232    ( 0.0000,  0.0000,  0.0000)
 128 H     12.418922    1.446914   20.052215    ( 0.0000,  0.0000,  0.0000)
 129 H     12.346477    3.138513   20.069089    ( 0.0000,  0.0000,  0.0000)
 130 H      8.555645    5.741027   19.653595    ( 0.0000,  0.0000,  0.0000)
 131 H     15.065430    7.080097   18.537453    ( 0.0000,  0.0000,  0.0000)
 132 H     13.873075    6.824191   20.054889    ( 0.0000,  0.0000,  0.0000)
 133 H     10.741112    9.016539   19.647835    ( 0.0000,  0.0000,  0.0000)
 134 H     11.891867    8.924023   18.538224    ( 0.0000,  0.0000,  0.0000)
 135 H      8.503399    8.453595   19.684859    ( 0.0000,  0.0000,  0.0000)
 136 H      9.096844    9.345521   18.525715    ( 0.0000,  0.0000,  0.0000)
 137 H     12.416457    5.896878   20.054153    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347408    7.588241   20.069685    ( 0.0000,  0.0000,  0.0000)
 139 O     15.183133    2.567392   19.549654    ( 0.0000,  0.0000,  0.0000)
 140 O     11.767715    4.483048   19.545216    ( 0.0000,  0.0000,  0.0000)
 141 O      9.064384    0.403306   19.534428    ( 0.0000,  0.0000,  0.0000)
 142 O     12.860387    2.299093   20.437457    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182998    7.018947   19.549111    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761399    8.936689   19.547860    ( 0.0000,  0.0000,  0.0000)
 145 O      9.072673    4.863524   19.548913    ( 0.0000,  0.0000,  0.0000)
 146 O     12.859402    6.754836   20.438193    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:12:16  -1.34   +inf  -553.124023    31            
iter:   2  10:13:14  -1.48  -1.76  -550.511484    36            
iter:   3  10:14:11  -2.15  -1.81  -538.845170    4             
iter:   4  10:15:08  -2.76  -2.31  -537.574850    4             
iter:   5  10:16:06  -2.61  -2.51  -537.285860    4             
iter:   6  10:17:03  -3.29  -2.39  -536.962780    4             
iter:   7  10:18:00  -3.56  -2.54  -536.767666    4             
iter:   8  10:18:58  -4.03  -2.87  -536.744149    3             
iter:   9  10:19:55  -3.73  -2.96  -536.747429    3             
iter:  10  10:20:52  -3.98  -2.95  -536.709957    3             
iter:  11  10:21:50  -4.95  -3.30  -536.705532    3             
iter:  12  10:22:47  -4.87  -3.39  -536.706784    3             
iter:  13  10:23:44  -5.19  -3.41  -536.703008    3             
iter:  14  10:24:41  -5.14  -3.68  -536.702722    3             
iter:  15  10:25:39  -5.43  -3.66  -536.702831    2             
iter:  16  10:26:36  -6.25  -3.93  -536.702660    2             
iter:  17  10:27:33  -5.84  -4.01  -536.702660    2             
iter:  18  10:28:31  -6.30  -4.24  -536.702548    1             
iter:  19  10:29:28  -7.27  -4.37  -536.702528    2             
iter:  20  10:30:25  -7.17  -4.48  -536.702513    2             
iter:  21  10:31:23  -7.11  -4.62  -536.702569    2             
iter:  22  10:32:20  -7.43  -4.68  -536.702558    2             

Converged after 22 iterations.

Dipole moment: (94.471872, -16.612245, 1.050439) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1235.648975
Potential:     +926.727146
External:        +0.000000
XC:            -249.100851
Entropy (-ST):   -1.070116
Local:          +21.855179
--------------------------
Free energy:   -537.237617
Extrapolated:  -536.702558

Fermi level: -1.90336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -1.98938    0.35136
  0   592     -1.98310    0.34471
  0   593     -1.88435    0.22631
  0   594     -1.85953    0.19608

  1   591     -2.05498    0.40999
  1   592     -1.98349    0.34514
  1   593     -1.94840    0.30537
  1   594     -1.93936    0.29453


No gap

Forces in eV/Ang:
  0 Cu   -0.00171   -0.00047    0.03938
  1 Cu    0.00250    0.00423    0.05277
  2 Cu    0.00113   -0.00090    0.04870
  3 Cu    0.00074    0.00133    0.05073
  4 Cu    0.00189   -0.01676   -0.01054
  5 Cu    0.00590   -0.01537   -0.00429
  6 Cu   -0.00742   -0.02184    0.00906
  7 Cu   -0.00880   -0.02028    0.00965
  8 Cu    0.00148    0.00250   -0.00546
  9 Cu   -0.00051    0.00377   -0.00569
 10 Cu    0.00070    0.00452   -0.00376
 11 Cu   -0.00568   -0.00055   -0.01050
 12 Cu   -0.01765   -0.00001   -0.08736
 13 Cu    0.00413    0.00425   -0.03956
 14 Cu   -0.01237   -0.00038   -0.08165
 15 Cu    0.00137    0.00500   -0.02554
 16 Cu   -0.00050    0.00142    0.05032
 17 Cu   -0.00073    0.00089    0.03820
 18 Cu    0.00335    0.00147    0.04338
 19 Cu    0.00132   -0.00120    0.04967
 20 Cu   -0.01125   -0.02582    0.00485
 21 Cu   -0.00575   -0.01821    0.01895
 22 Cu   -0.01111   -0.01010   -0.00227
 23 Cu   -0.00155    0.00068   -0.00387
 24 Cu   -0.00051    0.00554    0.00230
 25 Cu   -0.00662    0.00390    0.00519
 26 Cu   -0.00012    0.00977   -0.00204
 27 Cu   -0.01770    0.01720   -0.17332
 28 Cu    0.00144    0.02399   -0.06840
 29 Cu   -0.00751    0.00123   -0.05481
 30 Cu    0.00298    0.00118    0.05123
 31 Cu    0.00101    0.00055    0.04016
 32 Cu   -0.01440   -0.01154   -0.00901
 33 Cu   -0.00956   -0.01200   -0.02283
 34 Cu   -0.00335    0.00339   -0.01242
 35 Cu    0.00904    0.00534    0.02884
 36 Cu   -0.00066    0.00243   -0.02748
 37 Cu   -0.00461   -0.02281   -0.08676
 38 Cu   -0.00096    0.00253    0.04727
 39 Cu    0.00069    0.00233    0.05075
 40 Cu   -0.01023   -0.01302   -0.02172
 41 Cu    0.00342   -0.01700   -0.00438
 42 Cu    0.00592   -0.01536   -0.00406
 43 Cu    0.00060    0.00203   -0.00779
 44 Cu   -0.00237    0.00449   -0.00607
 45 Cu   -0.01258    0.00340   -0.08299
 46 Cu   -0.00126    0.00833   -0.02698
 47 Cu   -0.00083    0.00040   -0.02887
 48 H     0.00804    0.00713   -0.00541
 49 H     0.00370    0.02347   -0.17618
 50 H    -0.02977   -0.00247    0.03725
 51 H    -0.06318    0.00392   -0.00961
 52 H     0.01333   -0.00591   -0.25992
 53 H    -0.01905   -0.01524    0.00043
 54 H    -0.00251   -0.00398   -0.07817
 55 H    -0.02055   -0.05155   -0.00051
 56 H    -0.01094    0.03135    0.00293
 57 H     0.01038    0.01999   -0.00371
 58 H    -0.34302   -0.03649   -0.20706
 59 H     0.45842   -0.00708   -0.91180
 60 H    -0.12084    0.04858   -0.04022
 61 H    -0.00581    0.00841   -0.24503
 62 H    -0.00935   -0.00694    0.00688
 63 H    -0.00111   -0.00162   -0.07721
 64 H    -0.07744    0.06932   -0.07223
 65 H    -0.16554   -0.09605   -0.07098
 66 O    -0.02610   -0.03547    0.24726
 67 O     0.01452   -0.39488    0.26551
 68 O    -0.12721    0.05021    0.11181
 69 O     0.02191    0.02195    0.01191
 70 O     0.04116    0.26737    1.18764
 71 O     0.09368    0.40431    0.23599
 72 O    -0.10105    0.06458    0.11135
 73 O     0.72218   -0.01892    0.72305
 74 Cu   -0.00060    0.00154    0.04141
 75 Cu    0.00116    0.00297    0.04854
 76 Cu    0.00272    0.00274    0.04785
 77 Cu    0.00054   -0.00092    0.04470
 78 Cu   -0.00257   -0.01241   -0.00027
 79 Cu    0.00570   -0.01427   -0.00950
 80 Cu   -0.01025   -0.02604   -0.00774
 81 Cu   -0.00465   -0.01971    0.00268
 82 Cu    0.00354   -0.00172   -0.00823
 83 Cu   -0.00564    0.01140    0.03345
 84 Cu    0.00421   -0.00469   -0.00838
 85 Cu    0.01162   -0.00159   -0.01248
 86 Cu    0.00745    0.00612   -0.01964
 87 Cu   -0.00071    0.00131   -0.01498
 88 Cu    0.04239   -0.00614   -0.11410
 89 Cu    0.01471   -0.01273   -0.05289
 90 Cu   -0.00246    0.00059    0.04972
 91 Cu   -0.00150    0.00192    0.04094
 92 Cu    0.00279    0.00383    0.03906
 93 Cu    0.00022   -0.00182    0.04670
 94 Cu   -0.01055   -0.02564   -0.00508
 95 Cu   -0.00872   -0.01885    0.01492
 96 Cu   -0.01252   -0.00967   -0.01023
 97 Cu    0.00339    0.00153    0.00826
 98 Cu    0.00392    0.00564   -0.00459
 99 Cu    0.00274    0.00419   -0.00515
100 Cu    0.00185    0.00135   -0.00502
101 Cu    0.00090    0.00141   -0.02964
102 Cu    0.00365    0.00462   -0.01859
103 Cu    0.00258    0.00418   -0.01977
104 Cu   -0.00025   -0.00020    0.04568
105 Cu   -0.00233    0.00333    0.04127
106 Cu   -0.01367   -0.01040   -0.01003
107 Cu   -0.00821   -0.01107   -0.02130
108 Cu    0.00038    0.00495   -0.00179
109 Cu    0.00051    0.00220   -0.00252
110 Cu    0.00191   -0.00374    0.06268
111 Cu    0.00117   -0.00177   -0.02874
112 Cu    0.00213    0.00219    0.04339
113 Cu    0.00349    0.00001    0.04533
114 Cu   -0.01058   -0.02087   -0.01293
115 Cu    0.00213   -0.01763   -0.00571
116 Cu    0.00241   -0.01559   -0.00370
117 Cu    0.00673   -0.00767    0.04341
118 Cu    0.00506    0.01451   -0.01101
119 Cu    0.00222    0.00437   -0.03298
120 Cu    0.03706    0.05714   -0.09139
121 Cu    0.00625    0.00539   -0.07174
122 H     0.03627   -0.04126   -0.01197
123 H    -0.00534   -0.00048   -0.06502
124 H    -0.04322   -0.00995    0.02175
125 H     0.01824    0.18468   -0.13459
126 H     0.03936    0.00029   -0.18211
127 H    -0.02954    0.90112   -0.02655
128 H    -0.00148   -0.02853    0.00985
129 H    -0.00206    0.03961    0.00316
130 H    -0.33023   -0.67490   -0.04039
131 H    -0.00773   -0.00395   -0.07022
132 H    -0.03724    0.00207    0.01466
133 H     0.00213    0.01187   -0.01670
134 H     0.00738   -0.00139   -0.08453
135 H    -0.03900    0.06613   -0.07140
136 H    -0.00463    0.01863   -0.17935
137 H    -0.00294   -0.01711    0.01722
138 H    -0.01063    0.01745    0.01078
139 O     0.06252   -0.03236    0.08972
140 O    -0.52595   -0.00300    0.31834
141 O    -0.06997   -0.31913    0.30875
142 O    -0.03185    0.06945    0.00919
143 O     0.07128   -0.03993    0.10261
144 O    -0.10418    0.00203    0.13473
145 O     0.79425   -0.50477    0.31662
146 O    -0.03562   -0.07405   -0.00149

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO  H     H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157463    1.457680   14.195467    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440955    3.679210   14.196532    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727743    1.460370   14.204431    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012741    3.678950   14.205001    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283732    4.397825   16.323269    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007524    2.178877   16.326148    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716216    4.404181   16.288636    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431650    2.174961   16.316656    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727445    5.911501   14.204974    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013792    8.131855   14.207125    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292985    5.903920   14.209091    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577142    8.137230   14.198636    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573606    6.633055   16.274114    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287482    8.854481   16.327009    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005437    6.629840   16.323974    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293621    1.451615   14.205256    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578761    3.684458   14.203363    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146135    4.403324   16.290707    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575644    2.174104   16.288630    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157491    5.909634   14.195421    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440469    8.131189   14.196502    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716069    8.857466   16.287330    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431237    6.626991   16.316582    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146181    8.855478   16.291196    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350312    1.729009   19.656795    ( 0.0000,  0.0000,  0.0000)
  49 H      7.357429    2.631696   18.539559    ( 0.0000,  0.0000,  0.0000)
  50 H      6.159764    2.372329   20.060914    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041951    4.565084   19.646021    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180640    4.472129   18.534351    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801241    4.012530   19.683749    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385726    4.893460   18.520279    ( 0.0000,  0.0000,  0.0000)
  55 H      4.705868    1.437625   20.053908    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636034    3.142986   20.071923    ( 0.0000,  0.0000,  0.0000)
  57 H      0.351259    6.182532   19.657327    ( 0.0000,  0.0000,  0.0000)
  58 H      7.294533    7.067861   18.582572    ( 0.0000,  0.0000,  0.0000)
  59 H      6.567162    6.911885   19.925415    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036618    9.020359   19.643002    ( 0.0000,  0.0000,  0.0000)
  61 H      4.178170    8.924324   18.535928    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802366    8.464193   19.685408    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386287    9.345215   18.521315    ( 0.0000,  0.0000,  0.0000)
  64 H      4.729821    5.974939   20.073317    ( 0.0000,  0.0000,  0.0000)
  65 H      4.655084    7.501258   20.090707    ( 0.0000,  0.0000,  0.0000)
  66 O      7.466442    2.552338   19.555094    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032430    4.414260   19.545890    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325320    0.405156   19.542387    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151888    2.302534   20.435221    ( 0.0000,  0.0000,  0.0000)
  70 O      7.581023    7.080637   19.630910    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038508    9.011707   19.541967    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329147    4.857986   19.541824    ( 0.0000,  0.0000,  0.0000)
  73 O      5.170736    6.757937   20.500156    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.868862    1.456774   14.195223    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151149    3.680593   14.203294    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.439291    1.458708   14.203524    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.726663    3.678765   14.204370    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998992    4.399090   16.335048    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.717635    2.178517   16.330023    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.436815    4.403302   16.282514    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144927    2.171662   16.311830    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439071    5.911630   14.206982    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725369    8.131921   14.205453    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005430    5.903864   14.206475    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288448    8.135815   14.197714    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287691    6.629838   16.297862    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998575    8.851209   16.335218    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.717943    6.630322   16.329866    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005102    1.452100   14.206670    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288211    3.683899   14.197651    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.857630    4.402299   16.306767    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287714    2.177845   16.298077    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869543    5.908058   14.204412    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152724    8.132907   14.195585    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429358    8.857321   16.295019    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.148936    6.635600   16.305946    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858445    8.856143   16.284742    ( 0.0000,  0.0000,  0.0000)
 122 H      8.059002    1.727724   19.656440    ( 0.0000,  0.0000,  0.0000)
 123 H     15.064753    2.627655   18.536045    ( 0.0000,  0.0000,  0.0000)
 124 H     13.865947    2.370757   20.058343    ( 0.0000,  0.0000,  0.0000)
 125 H     10.701735    4.597110   19.627429    ( 0.0000,  0.0000,  0.0000)
 126 H     11.893398    4.472366   18.535120    ( 0.0000,  0.0000,  0.0000)
 127 H      8.498226    4.171865   19.681209    ( 0.0000,  0.0000,  0.0000)
 128 H     12.419342    1.445590   20.055426    ( 0.0000,  0.0000,  0.0000)
 129 H     12.344099    3.146260   20.069567    ( 0.0000,  0.0000,  0.0000)
 130 H      8.516874    5.601919   19.645646    ( 0.0000,  0.0000,  0.0000)
 131 H     15.065108    7.079254   18.535854    ( 0.0000,  0.0000,  0.0000)
 132 H     13.865411    6.823987   20.058811    ( 0.0000,  0.0000,  0.0000)
 133 H     10.736091    9.018318   19.647262    ( 0.0000,  0.0000,  0.0000)
 134 H     11.891718    8.923948   18.535983    ( 0.0000,  0.0000,  0.0000)
 135 H      8.484268    8.444122   19.680779    ( 0.0000,  0.0000,  0.0000)
 136 H      9.095246    9.347392   18.518607    ( 0.0000,  0.0000,  0.0000)
 137 H     12.414112    5.892760   20.056551    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346512    7.588124   20.072925    ( 0.0000,  0.0000,  0.0000)
 139 O     15.189820    2.564499   19.552636    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727230    4.479343   19.565385    ( 0.0000,  0.0000,  0.0000)
 141 O      9.068468    0.378135   19.552861    ( 0.0000,  0.0000,  0.0000)
 142 O     12.859847    2.303507   20.436008    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190686    7.015613   19.552996    ( 0.0000,  0.0000,  0.0000)
 144 O     11.754034    8.936692   19.554333    ( 0.0000,  0.0000,  0.0000)
 145 O      9.178295    4.833625   19.594973    ( 0.0000,  0.0000,  0.0000)
 146 O     12.858374    6.749509   20.435228    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:33:55  -2.00   +inf  -537.688877    4             
iter:   2  10:34:53  -2.85  -2.33  -537.169954    4             
iter:   3  10:35:50  -3.33  -2.42  -536.842730    3             
iter:   4  10:36:48  -3.26  -2.60  -536.603669    4             
iter:   5  10:37:45  -3.61  -2.81  -536.535426    3             
iter:   6  10:38:42  -4.08  -2.93  -536.518481    3             
iter:   7  10:39:40  -4.18  -3.04  -536.499348    3             
iter:   8  10:40:37  -4.18  -3.27  -536.499598    3             
iter:   9  10:41:35  -4.67  -3.33  -536.491576    3             
iter:  10  10:42:32  -4.54  -3.45  -536.492034    3             
iter:  11  10:43:30  -5.56  -3.60  -536.488416    3             
iter:  12  10:44:27  -4.99  -3.81  -536.489119    3             
iter:  13  10:45:24  -5.70  -3.80  -536.488394    2             
iter:  14  10:46:22  -5.88  -4.05  -536.487471    2             
iter:  15  10:47:19  -5.85  -4.17  -536.487289    3             
iter:  16  10:48:17  -6.82  -4.34  -536.487278    2             
iter:  17  10:49:14  -6.82  -4.44  -536.487217    2             
iter:  18  10:50:11  -7.57  -4.70  -536.487214    2             

Converged after 18 iterations.

Dipole moment: (94.671443, -21.698335, 0.902217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1234.606575
Potential:     +925.678204
External:        +0.000000
XC:            -248.905338
Entropy (-ST):   -1.071632
Local:          +21.882311
--------------------------
Free energy:   -537.023030
Extrapolated:  -536.487214

Fermi level: -1.96234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.04948    0.35251
  0   592     -2.03946    0.34189
  0   593     -1.94317    0.22611
  0   594     -1.92057    0.19854

  1   591     -2.11019    0.40718
  1   592     -2.04435    0.34712
  1   593     -2.01070    0.30930
  1   594     -1.99880    0.29507


No gap

Forces in eV/Ang:
  0 Cu   -0.00115   -0.00033    0.03596
  1 Cu    0.00257    0.00441    0.04780
  2 Cu    0.00312   -0.00019    0.04635
  3 Cu    0.00146    0.00097    0.04759
  4 Cu    0.00233   -0.01683   -0.01563
  5 Cu    0.00704   -0.01504   -0.00763
  6 Cu   -0.00371   -0.01929    0.01001
  7 Cu   -0.00908   -0.02053    0.00425
  8 Cu   -0.00034    0.00268   -0.01161
  9 Cu   -0.00907   -0.00143   -0.02196
 10 Cu   -0.00354    0.00659   -0.01949
 11 Cu    0.00049   -0.00022   -0.03294
 12 Cu    0.00437    0.01471   -0.02307
 13 Cu   -0.00390    0.00343   -0.03839
 14 Cu   -0.00615    0.01105   -0.02020
 15 Cu   -0.00558    0.00338   -0.02516
 16 Cu   -0.00111    0.00150    0.04822
 17 Cu   -0.00249    0.00119    0.03699
 18 Cu    0.00433    0.00115    0.03926
 19 Cu    0.00200   -0.00138    0.04509
 20 Cu   -0.01180   -0.02552    0.00132
 21 Cu   -0.00519   -0.01668    0.01265
 22 Cu   -0.00648   -0.00975    0.00931
 23 Cu   -0.00289    0.00838   -0.02546
 24 Cu   -0.00152   -0.00080   -0.03080
 25 Cu   -0.01480   -0.00347   -0.05931
 26 Cu    0.00225    0.01038   -0.04814
 27 Cu   -0.02057    0.01831    0.04941
 28 Cu   -0.00775   -0.00662   -0.02659
 29 Cu    0.00017    0.00833   -0.00342
 30 Cu    0.00268    0.00061    0.04804
 31 Cu   -0.00011    0.00072    0.03760
 32 Cu   -0.01414   -0.01212   -0.01550
 33 Cu   -0.00967   -0.01156   -0.02507
 34 Cu   -0.00456    0.00634   -0.03192
 35 Cu    0.01113    0.00867   -0.01267
 36 Cu   -0.00156    0.00517   -0.01478
 37 Cu    0.00921    0.00604   -0.02359
 38 Cu    0.00028    0.00181    0.04495
 39 Cu    0.00213    0.00244    0.04742
 40 Cu   -0.01008   -0.01279   -0.02608
 41 Cu    0.00494   -0.01652   -0.00889
 42 Cu    0.00710   -0.01490   -0.00906
 43 Cu    0.00015    0.00264   -0.01276
 44 Cu   -0.00517   -0.00199   -0.02365
 45 Cu   -0.00216   -0.00292   -0.02241
 46 Cu   -0.00025    0.00432   -0.01379
 47 Cu   -0.00222    0.00255   -0.01426
 48 H     0.08558   -0.12918    0.00769
 49 H     0.05890   -0.04293    0.39709
 50 H     0.07774   -0.05144   -0.00638
 51 H    -0.25122   -0.08391    0.05906
 52 H    -0.07021   -0.11804    0.37860
 53 H    -0.08702   -0.09908    0.03362
 54 H    -0.03527   -0.00160    0.18200
 55 H     0.01582    0.13955    0.02331
 56 H    -0.03829   -0.07862   -0.00731
 57 H     0.11841   -0.18211    0.01641
 58 H     1.20782    0.15299    1.92913
 59 H     0.60205    0.23808    0.78563
 60 H    -0.18935    0.17002    0.01510
 61 H    -0.05306    0.12921    0.26476
 62 H    -0.16176   -0.17769    0.03580
 63 H    -0.04466   -0.00709    0.17712
 64 H     0.08299   -0.53851    0.16880
 65 H    -0.04757    0.67080    0.11265
 66 O    -0.04343    0.22664   -0.43817
 67 O     0.31372    0.27578   -0.44812
 68 O     0.14970    0.14381   -0.19775
 69 O    -0.15790   -0.08101    0.12769
 70 O    -1.53668   -0.64606   -2.83040
 71 O     0.26449   -0.13683   -0.30020
 72 O     0.05226    0.09590   -0.20244
 73 O    -0.02012   -0.26464   -0.15119
 74 Cu   -0.00117    0.00173    0.04039
 75 Cu    0.00025    0.00315    0.04806
 76 Cu    0.00094    0.00256    0.04619
 77 Cu   -0.00031   -0.00082    0.04452
 78 Cu   -0.00733   -0.01014    0.00406
 79 Cu    0.00516   -0.01393   -0.01491
 80 Cu   -0.00937   -0.02655   -0.01175
 81 Cu   -0.00401   -0.01926    0.00071
 82 Cu    0.00582    0.00870   -0.03490
 83 Cu   -0.00875   -0.00076   -0.01040
 84 Cu    0.00767    0.00912   -0.01964
 85 Cu    0.01195   -0.00584   -0.03071
 86 Cu    0.00958    0.00281   -0.01262
 87 Cu    0.00962   -0.00190   -0.01539
 88 Cu    0.01599    0.00850   -0.00344
 89 Cu    0.00401    0.00102   -0.02574
 90 Cu   -0.00184    0.00026    0.04835
 91 Cu   -0.00069    0.00165    0.03905
 92 Cu    0.00213    0.00292    0.03909
 93 Cu    0.00027   -0.00158    0.04693
 94 Cu   -0.01096   -0.02534   -0.00736
 95 Cu   -0.01002   -0.01694    0.01430
 96 Cu   -0.01276   -0.00986   -0.01320
 97 Cu    0.01223    0.00842   -0.03731
 98 Cu    0.00630    0.00022   -0.01248
 99 Cu   -0.00071    0.00265   -0.01186
100 Cu   -0.00132    0.00329   -0.01143
101 Cu    0.00023    0.00416   -0.01605
102 Cu    0.00051    0.00249   -0.01595
103 Cu    0.01511    0.00766   -0.01081
104 Cu   -0.00015   -0.00028    0.04498
105 Cu   -0.00040    0.00358    0.03904
106 Cu   -0.01428   -0.01027   -0.01171
107 Cu   -0.00707   -0.00580   -0.01092
108 Cu    0.00169    0.00001   -0.00987
109 Cu    0.00164    0.00235   -0.01075
110 Cu    0.00652    0.00300    0.00988
111 Cu    0.00018    0.00258   -0.01732
112 Cu    0.00058    0.00152    0.04257
113 Cu    0.00211    0.00029    0.04517
114 Cu   -0.01064   -0.02547   -0.01063
115 Cu    0.00222   -0.01950   -0.00616
116 Cu   -0.00162   -0.01521    0.00817
117 Cu    0.01103   -0.00999   -0.02090
118 Cu    0.00443    0.00394   -0.03448
119 Cu    0.01844    0.01145   -0.01261
120 Cu    0.01343    0.00655   -0.04726
121 Cu    0.00677    0.01548   -0.02545
122 H     0.08855   -0.07906    0.05968
123 H     0.03975   -0.02602    0.16999
124 H     0.05913    0.00835   -0.00228
125 H    -0.20157    0.02020    0.01759
126 H    -0.16471   -0.00121    0.84568
127 H    -0.76056   -2.37460    0.16734
128 H    -0.01646    0.03741    0.02716
129 H    -0.08385    0.00290    0.04195
130 H     0.78716    0.93870   -0.05625
131 H     0.04479   -0.02961    0.18980
132 H     0.06386   -0.03760   -0.01172
133 H    -0.19813   -0.01523    0.03428
134 H    -0.04469    0.00283    0.25734
135 H    -0.05987   -0.05226    0.06162
136 H    -0.01442   -0.06013    0.75304
137 H    -0.07745   -0.10549   -0.00458
138 H    -0.03692   -0.01169    0.01668
139 O    -0.10320    0.18832   -0.17892
140 O     0.58911    0.03150   -0.92299
141 O     0.11108    0.22987   -0.80970
142 O    -0.15406    0.02848    0.01164
143 O    -0.14086    0.24187   -0.20297
144 O     0.20126   -0.00761   -0.24710
145 O     0.10842    1.55148   -0.02778
146 O    -0.09553    0.06715    0.06716

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        O         H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO  H     H       OHO  H      |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157333    1.457472   14.195886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440981    3.678874   14.196916    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727678    1.459986   14.204643    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013260    3.678983   14.205713    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285372    4.397920   16.331014    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007171    2.178542   16.329519    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717236    4.404269   16.295318    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431520    2.174555   16.318816    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727564    5.911428   14.205083    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013809    8.131386   14.206661    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293525    5.903532   14.208246    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577157    8.136386   14.198599    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575159    6.631302   16.288985    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287268    8.852405   16.332908    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006087    6.629751   16.328801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293895    1.451393   14.206147    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577963    3.683969   14.200605    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146220    4.403075   16.292958    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576105    2.176177   16.295948    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157437    5.909452   14.196019    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440669    8.130806   14.196883    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717115    8.857083   16.294110    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431410    6.626273   16.319031    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146273    8.855423   16.293553    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348957    1.729202   19.656513    ( 0.0000,  0.0000,  0.0000)
  49 H      7.355823    2.629762   18.541717    ( 0.0000,  0.0000,  0.0000)
  50 H      6.162652    2.372322   20.056666    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040239    4.564645   19.645898    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180566    4.472037   18.540269    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801827    4.012556   19.683385    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385936    4.893838   18.521332    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707002    1.442028   20.052775    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636554    3.139720   20.070729    ( 0.0000,  0.0000,  0.0000)
  57 H      0.349587    6.181719   19.656825    ( 0.0000,  0.0000,  0.0000)
  58 H      7.325361    7.073511   18.568654    ( 0.0000,  0.0000,  0.0000)
  59 H      6.555593    6.916886   19.995628    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038039    9.017650   19.645531    ( 0.0000,  0.0000,  0.0000)
  61 H      4.179545    8.924001   18.540979    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802117    8.463889   19.684320    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386394    9.345378   18.522266    ( 0.0000,  0.0000,  0.0000)
  64 H      4.722650    5.943780   20.067434    ( 0.0000,  0.0000,  0.0000)
  65 H      4.651620    7.537422   20.083743    ( 0.0000,  0.0000,  0.0000)
  66 O      7.469168    2.558861   19.548732    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038494    4.450565   19.542333    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336539    0.401629   19.539699    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149817    2.301306   20.436345    ( 0.0000,  0.0000,  0.0000)
  70 O      7.537949    7.050573   19.573719    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040221    8.973589   19.540482    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338551    4.853797   19.538961    ( 0.0000,  0.0000,  0.0000)
  73 O      5.145047    6.756671   20.460376    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.868531    1.457011   14.195799    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151603    3.679549   14.200176    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.438935    1.459176   14.204190    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725660    3.678894   14.205371    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998415    4.398558   16.336704    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.717734    2.178389   16.331338    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.432882    4.403860   16.292297    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.143614    2.172933   16.316476    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438835    5.911488   14.206039    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725062    8.131423   14.205791    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005199    5.903491   14.206874    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288299    8.135709   14.198101    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287629    6.629686   16.300294    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998274    8.850837   16.336814    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.717782    6.629980   16.331621    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005104    1.451655   14.206773    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288205    3.683697   14.197812    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.857464    4.402587   16.300766    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287630    2.177994   16.300427    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868944    5.908705   14.200374    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152270    8.131632   14.196432    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429183    8.856972   16.297693    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145650    6.630447   16.313968    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857887    8.855718   16.290567    ( 0.0000,  0.0000,  0.0000)
 122 H      8.057893    1.729518   19.656444    ( 0.0000,  0.0000,  0.0000)
 123 H     15.064771    2.627827   18.537020    ( 0.0000,  0.0000,  0.0000)
 124 H     13.871000    2.371527   20.055440    ( 0.0000,  0.0000,  0.0000)
 125 H     10.717916    4.580192   19.637330    ( 0.0000,  0.0000,  0.0000)
 126 H     11.892052    4.472041   18.538965    ( 0.0000,  0.0000,  0.0000)
 127 H      8.504455    4.089516   19.682441    ( 0.0000,  0.0000,  0.0000)
 128 H     12.419086    1.446396   20.053471    ( 0.0000,  0.0000,  0.0000)
 129 H     12.345547    3.141542   20.069276    ( 0.0000,  0.0000,  0.0000)
 130 H      8.540483    5.686629   19.650486    ( 0.0000,  0.0000,  0.0000)
 131 H     15.065304    7.079767   18.536828    ( 0.0000,  0.0000,  0.0000)
 132 H     13.870078    6.824112   20.056423    ( 0.0000,  0.0000,  0.0000)
 133 H     10.739149    9.017235   19.647611    ( 0.0000,  0.0000,  0.0000)
 134 H     11.891808    8.923994   18.537348    ( 0.0000,  0.0000,  0.0000)
 135 H      8.495918    8.449890   19.683264    ( 0.0000,  0.0000,  0.0000)
 136 H      9.096219    9.346252   18.522935    ( 0.0000,  0.0000,  0.0000)
 137 H     12.415540    5.895267   20.055090    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347058    7.588195   20.070952    ( 0.0000,  0.0000,  0.0000)
 139 O     15.185748    2.566261   19.550820    ( 0.0000,  0.0000,  0.0000)
 140 O     11.751884    4.481599   19.553103    ( 0.0000,  0.0000,  0.0000)
 141 O      9.065981    0.393463   19.541636    ( 0.0000,  0.0000,  0.0000)
 142 O     12.860176    2.300819   20.436891    ( 0.0000,  0.0000,  0.0000)
 143 O     15.186004    7.017643   19.550630    ( 0.0000,  0.0000,  0.0000)
 144 O     11.758519    8.936690   19.550391    ( 0.0000,  0.0000,  0.0000)
 145 O      9.113976    4.851832   19.566924    ( 0.0000,  0.0000,  0.0000)
 146 O     12.859000    6.752753   20.437034    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:51:47  -2.48   +inf  -537.659123    4             
iter:   2  10:52:44  -2.98  -2.42  -537.316189    4             
iter:   3  10:53:42  -3.59  -2.51  -537.023899    3             
iter:   4  10:54:39  -3.65  -2.79  -536.917450    4             
iter:   5  10:55:37  -3.83  -3.00  -536.890800    3             
iter:   6  10:56:34  -4.37  -3.03  -536.881353    3             
iter:   7  10:57:31  -4.62  -3.14  -536.869546    3             
iter:   8  10:58:29  -4.44  -3.38  -536.868930    3             
iter:   9  10:59:26  -5.08  -3.60  -536.869402    2             
iter:  10  11:00:23  -5.17  -3.47  -536.864428    3             
iter:  11  11:01:21  -5.78  -3.87  -536.863894    2             
iter:  12  11:02:18  -5.51  -3.92  -536.863181    3             
iter:  13  11:03:16  -5.88  -3.98  -536.863506    3             
iter:  14  11:04:13  -6.28  -4.13  -536.863348    2             
iter:  15  11:05:10  -6.35  -4.30  -536.863245    2             
iter:  16  11:06:08  -6.66  -4.48  -536.863349    2             
iter:  17  11:07:05  -6.99  -4.50  -536.863243    2             
iter:  18  11:08:02  -7.53  -4.66  -536.863271    2             

Converged after 18 iterations.

Dipole moment: (94.559552, -18.779302, 0.997034) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1234.353790
Potential:     +925.415534
External:        +0.000000
XC:            -249.242323
Entropy (-ST):   -1.070705
Local:          +21.852661
--------------------------
Free energy:   -537.398623
Extrapolated:  -536.863271

Fermi level: -1.92507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01141    0.35169
  0   592     -2.00395    0.34379
  0   593     -1.90592    0.22614
  0   594     -1.88208    0.19707

  1   591     -2.07525    0.40892
  1   592     -2.00594    0.34592
  1   593     -1.97135    0.30685
  1   594     -1.96127    0.29477


No gap

Forces in eV/Ang:
  0 Cu   -0.00080   -0.00041    0.03440
  1 Cu    0.00277    0.00432    0.04625
  2 Cu    0.00295   -0.00054    0.04614
  3 Cu    0.00195    0.00117    0.04637
  4 Cu    0.00158   -0.01645   -0.01419
  5 Cu    0.00574   -0.01551   -0.00662
  6 Cu   -0.00586   -0.02012    0.00817
  7 Cu   -0.00881   -0.02117    0.00663
  8 Cu    0.00002    0.00235   -0.00704
  9 Cu   -0.00398    0.00257   -0.01004
 10 Cu   -0.00053    0.00423   -0.00654
 11 Cu   -0.00296    0.00030   -0.01613
 12 Cu   -0.00865    0.00389   -0.06167
 13 Cu    0.00077    0.00463   -0.04278
 14 Cu   -0.01041    0.00346   -0.05678
 15 Cu   -0.00155    0.00400   -0.02895
 16 Cu   -0.00106    0.00134    0.04478
 17 Cu   -0.00221    0.00094    0.03429
 18 Cu    0.00444    0.00132    0.03796
 19 Cu    0.00170   -0.00134    0.04394
 20 Cu   -0.01126   -0.02612    0.00388
 21 Cu   -0.00530   -0.01666    0.01609
 22 Cu   -0.00917   -0.00899    0.00257
 23 Cu   -0.00168    0.00461   -0.01051
 24 Cu   -0.00064    0.00250   -0.00885
 25 Cu   -0.00911    0.00217   -0.01992
 26 Cu    0.00111    0.00921   -0.02125
 27 Cu   -0.01656    0.01808   -0.06868
 28 Cu   -0.00280    0.01160   -0.04776
 29 Cu   -0.00551    0.00359   -0.02867
 30 Cu    0.00246    0.00100    0.04535
 31 Cu   -0.00015    0.00071    0.03489
 32 Cu   -0.01408   -0.01279   -0.01178
 33 Cu   -0.01025   -0.01177   -0.02417
 34 Cu   -0.00337    0.00342   -0.01635
 35 Cu    0.01020    0.00696    0.01492
 36 Cu   -0.00105    0.00333   -0.02619
 37 Cu    0.00187   -0.00849   -0.06165
 38 Cu    0.00053    0.00210    0.04481
 39 Cu    0.00232    0.00234    0.04690
 40 Cu   -0.01037   -0.01301   -0.02329
 41 Cu    0.00416   -0.01720   -0.00627
 42 Cu    0.00604   -0.01478   -0.00660
 43 Cu    0.00015    0.00264   -0.00860
 44 Cu   -0.00296    0.00113   -0.01105
 45 Cu   -0.01005    0.00175   -0.06007
 46 Cu   -0.00125    0.00673   -0.02355
 47 Cu   -0.00159    0.00151   -0.02629
 48 H     0.03901   -0.04591   -0.00015
 49 H     0.02595   -0.00410    0.05370
 50 H     0.01445   -0.02306    0.01775
 51 H    -0.14985   -0.03076    0.01480
 52 H    -0.02104   -0.03981   -0.01482
 53 H    -0.04576   -0.04859    0.01346
 54 H    -0.01369   -0.00335    0.02335
 55 H    -0.00577    0.02081    0.00893
 56 H    -0.02145   -0.00900   -0.00168
 57 H     0.05341   -0.05819    0.00426
 58 H     0.24691   -0.01222    0.84908
 59 H     0.50080    0.08201   -0.21804
 60 H    -0.15996    0.09670   -0.02139
 61 H    -0.02678    0.04742   -0.05496
 62 H    -0.06892   -0.07391    0.01803
 63 H    -0.01655   -0.00484    0.02157
 64 H    -0.02771   -0.16787    0.00788
 65 H    -0.12776    0.20838   -0.01123
 66 O    -0.03907    0.05730   -0.02785
 67 O     0.15691   -0.10549   -0.00392
 68 O    -0.01653    0.08534   -0.00891
 69 O    -0.04336   -0.01917    0.06065
 70 O    -0.59372   -0.04345   -0.66473
 71 O     0.18319    0.14885    0.04154
 72 O    -0.04082    0.08026   -0.01229
 73 O     0.42307   -0.12567    0.34126
 74 Cu   -0.00152    0.00174    0.03972
 75 Cu    0.00055    0.00305    0.04768
 76 Cu    0.00115    0.00276    0.04377
 77 Cu   -0.00068   -0.00085    0.04227
 78 Cu   -0.00387   -0.01132    0.00168
 79 Cu    0.00580   -0.01456   -0.01106
 80 Cu   -0.01007   -0.02618   -0.00863
 81 Cu   -0.00413   -0.01942    0.00271
 82 Cu    0.00477    0.00131   -0.01669
 83 Cu   -0.00663    0.00730    0.01780
 84 Cu    0.00555    0.00002   -0.01200
 85 Cu    0.01166   -0.00289   -0.02018
 86 Cu    0.00777    0.00521   -0.01925
 87 Cu    0.00295   -0.00047   -0.01788
 88 Cu    0.03220   -0.00055   -0.07137
 89 Cu    0.00959   -0.00618   -0.04404
 90 Cu   -0.00196    0.00025    0.04883
 91 Cu   -0.00038    0.00184    0.03930
 92 Cu    0.00180    0.00333    0.03789
 93 Cu   -0.00009   -0.00169    0.04641
 94 Cu   -0.01079   -0.02571   -0.00498
 95 Cu   -0.00907   -0.01815    0.01562
 96 Cu   -0.01298   -0.00979   -0.01082
 97 Cu    0.00618    0.00503   -0.00857
 98 Cu    0.00427    0.00314   -0.00685
 99 Cu    0.00127    0.00390   -0.00772
100 Cu   -0.00000    0.00163   -0.00705
101 Cu    0.00019    0.00315   -0.02928
102 Cu    0.00195    0.00307   -0.02172
103 Cu    0.00767    0.00591   -0.02083
104 Cu    0.00002   -0.00004    0.04510
105 Cu   -0.00088    0.00341    0.03962
106 Cu   -0.01418   -0.01029   -0.01060
107 Cu   -0.00717   -0.00847   -0.01760
108 Cu    0.00042    0.00280   -0.00490
109 Cu    0.00025    0.00273   -0.00568
110 Cu    0.00457   -0.00199    0.03866
111 Cu    0.00119   -0.00046   -0.02849
112 Cu    0.00062    0.00178    0.03973
113 Cu    0.00209    0.00004    0.04335
114 Cu   -0.01067   -0.02304   -0.01096
115 Cu    0.00215   -0.01872   -0.00454
116 Cu    0.00102   -0.01498    0.00193
117 Cu    0.00842   -0.00758    0.01767
118 Cu    0.00483    0.00980   -0.01963
119 Cu    0.01071    0.00757   -0.02913
120 Cu    0.02705    0.03542   -0.07437
121 Cu    0.00738    0.00927   -0.04748
122 H     0.05287   -0.05246    0.01559
123 H     0.01215   -0.01022    0.02685
124 H    -0.00494   -0.00274    0.01260
125 H    -0.08536    0.12402   -0.06933
126 H    -0.03589    0.00062    0.23946
127 H    -0.27950   -0.38898    0.05890
128 H    -0.00739   -0.00278    0.01617
129 H    -0.03345    0.02494    0.01787
130 H     0.04729   -0.06051   -0.04599
131 H     0.01275   -0.01390    0.03169
132 H     0.00199   -0.01354    0.00427
133 H    -0.07568    0.00116    0.00304
134 H    -0.01336    0.00036    0.05013
135 H    -0.04914    0.01317   -0.01627
136 H    -0.01201   -0.00918    0.19950
137 H    -0.03163   -0.04992    0.00894
138 H    -0.02128    0.00666    0.01245
139 O    -0.00232    0.05618   -0.01735
140 O    -0.07206    0.00879   -0.19850
141 O     0.00006   -0.09840   -0.14936
142 O    -0.07691    0.05355    0.00693
143 O    -0.01312    0.06932   -0.01994
144 O     0.01293   -0.00107   -0.01721
145 O     0.55577    0.33369    0.17712
146 O    -0.05667   -0.01965    0.02249

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H O           H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO  H     H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157425    1.457850   14.194897    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440567    3.679363   14.195654    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727671    1.460673   14.203849    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012603    3.678990   14.203620    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283370    4.398238   16.319493    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007493    2.179234   16.322921    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715494    4.404551   16.285044    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431456    2.175234   16.314436    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727315    5.911938   14.203969    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013734    8.131960   14.206111    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292244    5.904019   14.206863    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577257    8.137889   14.196516    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572432    6.634330   16.271838    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287141    8.855000   16.324060    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005087    6.630169   16.322595    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293370    1.451885   14.203908    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579533    3.685003   14.204014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146056    4.403581   16.288793    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575970    2.173890   16.284739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157489    5.909842   14.194751    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440235    8.131184   14.195523    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715390    8.857527   16.283440    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431163    6.627442   16.314983    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146050    8.855612   16.289305    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353809    1.724462   19.656723    ( 0.0000,  0.0000,  0.0000)
  49 H      7.359573    2.630690   18.546086    ( 0.0000,  0.0000,  0.0000)
  50 H      6.162077    2.370038   20.061421    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026778    4.561888   19.647496    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178479    4.468159   18.535342    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796903    4.007747   19.684991    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384426    4.893241   18.523153    ( 0.0000,  0.0000,  0.0000)
  55 H      4.705666    1.441050   20.054497    ( 0.0000,  0.0000,  0.0000)
  56 H      4.634074    3.141110   20.071427    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356098    6.176449   19.657630    ( 0.0000,  0.0000,  0.0000)
  58 H      7.328544    7.068278   18.664155    ( 0.0000,  0.0000,  0.0000)
  59 H      6.612405    6.921417   19.925568    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021472    9.029104   19.641684    ( 0.0000,  0.0000,  0.0000)
  61 H      4.175889    8.928934   18.532637    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795464    8.456771   19.686890    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384670    9.344782   18.523981    ( 0.0000,  0.0000,  0.0000)
  64 H      4.725407    5.949647   20.072775    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641992    7.532016   20.087968    ( 0.0000,  0.0000,  0.0000)
  66 O      7.463367    2.559912   19.549776    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049636    4.414801   19.543643    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327106    0.412544   19.540400    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146940    2.300221   20.441523    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510213    7.067359   19.545345    ( 0.0000,  0.0000,  0.0000)
  71 O      4.056898    9.014970   19.544905    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327939    4.864643   19.539455    ( 0.0000,  0.0000,  0.0000)
  73 O      5.203561    6.745142   20.521060    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.869237    1.456973   14.193742    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150629    3.681003   14.204121    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.439735    1.458851   14.202535    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.727517    3.678517   14.202670    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.999586    4.399446   16.333639    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.717958    2.178432   16.328644    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.438827    4.403418   16.278408    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145481    2.171430   16.308865    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439612    5.912088   14.205848    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725699    8.132082   14.204876    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005485    5.904138   14.205830    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288401    8.135944   14.197132    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287691    6.630106   16.295696    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998676    8.851400   16.333544    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.718655    6.630806   16.328327    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005143    1.452244   14.206215    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288233    3.684110   14.197136    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.858035    4.402191   16.308801    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287806    2.177845   16.295965    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870199    5.907502   14.204945    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153067    8.133493   14.193893    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.430371    8.857968   16.292944    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.150626    6.637557   16.300992    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.859010    8.856935   16.281814    ( 0.0000,  0.0000,  0.0000)
 122 H      8.063850    1.723118   19.658035    ( 0.0000,  0.0000,  0.0000)
 123 H     15.065986    2.626684   18.539202    ( 0.0000,  0.0000,  0.0000)
 124 H     13.866953    2.370724   20.058748    ( 0.0000,  0.0000,  0.0000)
 125 H     10.697494    4.604314   19.623627    ( 0.0000,  0.0000,  0.0000)
 126 H     11.889328    4.472340   18.560627    ( 0.0000,  0.0000,  0.0000)
 127 H      8.472144    4.108024   19.687497    ( 0.0000,  0.0000,  0.0000)
 128 H     12.418543    1.445626   20.056481    ( 0.0000,  0.0000,  0.0000)
 129 H     12.341160    3.147348   20.071259    ( 0.0000,  0.0000,  0.0000)
 130 H      8.529022    5.620836   19.642496    ( 0.0000,  0.0000,  0.0000)
 131 H     15.066457    7.078019   18.539511    ( 0.0000,  0.0000,  0.0000)
 132 H     13.866983    6.822665   20.058547    ( 0.0000,  0.0000,  0.0000)
 133 H     10.729361    9.018104   19.647716    ( 0.0000,  0.0000,  0.0000)
 134 H     11.890385    8.924001   18.541630    ( 0.0000,  0.0000,  0.0000)
 135 H      8.482619    8.446751   19.680065    ( 0.0000,  0.0000,  0.0000)
 136 H      9.094325    9.346109   18.540252    ( 0.0000,  0.0000,  0.0000)
 137 H     12.411352    5.888515   20.056992    ( 0.0000,  0.0000,  0.0000)
 138 H     12.344574    7.588747   20.073601    ( 0.0000,  0.0000,  0.0000)
 139 O     15.188287    2.570677   19.550116    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728433    4.480832   19.541239    ( 0.0000,  0.0000,  0.0000)
 141 O      9.068048    0.373516   19.533927    ( 0.0000,  0.0000,  0.0000)
 142 O     12.852381    2.307887   20.436903    ( 0.0000,  0.0000,  0.0000)
 143 O     15.187884    7.023198   19.550028    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756875    8.936578   19.551106    ( 0.0000,  0.0000,  0.0000)
 145 O      9.213768    4.873459   19.604042    ( 0.0000,  0.0000,  0.0000)
 146 O     12.853016    6.748671   20.437957    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:09:38  -2.12   +inf  -537.737223    36            
iter:   2  11:10:35  -2.97  -2.35  -537.139408    4             
iter:   3  11:11:33  -3.30  -2.45  -536.874992    4             
iter:   4  11:12:30  -3.01  -2.56  -536.473380    4             
iter:   5  11:13:27  -3.43  -2.75  -536.325572    3             
iter:   6  11:14:25  -3.99  -2.96  -536.300341    3             
iter:   7  11:15:22  -4.18  -3.05  -536.274867    3             
iter:   8  11:16:20  -4.11  -3.25  -536.273141    3             
iter:   9  11:17:17  -4.50  -3.26  -536.261511    3             
iter:  10  11:18:14  -5.31  -3.57  -536.260385    3             
iter:  11  11:19:12  -5.02  -3.62  -536.262380    2             
iter:  12  11:20:09  -5.56  -3.56  -536.259692    3             
iter:  13  11:21:06  -5.77  -3.84  -536.259119    2             
iter:  14  11:22:04  -5.93  -3.98  -536.259123    3             
iter:  15  11:23:01  -6.53  -4.09  -536.259116    2             
iter:  16  11:23:59  -6.71  -4.26  -536.259131    2             
iter:  17  11:24:56  -6.82  -4.41  -536.259214    2             
iter:  18  11:25:53  -7.45  -4.56  -536.259146    2             

Converged after 18 iterations.

Dipole moment: (94.641533, -22.100481, 0.987807) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.024762
Potential:     +923.910540
External:        +0.000000
XC:            -249.471389
Entropy (-ST):   -1.070228
Local:          +21.861579
--------------------------
Free energy:   -536.794260
Extrapolated:  -536.259146

Fermi level: -1.92536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01311    0.35315
  0   592     -2.00198    0.34136
  0   593     -1.90511    0.22478
  0   594     -1.88449    0.19961

  1   591     -2.07350    0.40739
  1   592     -2.00756    0.34734
  1   593     -1.97324    0.30874
  1   594     -1.96195    0.29524


No gap

Forces in eV/Ang:
  0 Cu   -0.00093   -0.00098    0.03548
  1 Cu    0.00301    0.00461    0.04752
  2 Cu    0.00250   -0.00045    0.04496
  3 Cu    0.00120    0.00158    0.04629
  4 Cu    0.00072   -0.01717   -0.02073
  5 Cu    0.00642   -0.01414   -0.01040
  6 Cu   -0.00331   -0.01812    0.00612
  7 Cu   -0.00962   -0.02062    0.00196
  8 Cu   -0.00157    0.00330   -0.01879
  9 Cu   -0.00970   -0.00154   -0.02897
 10 Cu   -0.00302    0.00584   -0.02772
 11 Cu    0.00123   -0.00170   -0.03685
 12 Cu    0.00911    0.00880   -0.01831
 13 Cu   -0.00201    0.00376   -0.03049
 14 Cu   -0.00654    0.01028   -0.01688
 15 Cu   -0.00482    0.00268   -0.01867
 16 Cu   -0.00039    0.00088    0.04510
 17 Cu   -0.00153    0.00092    0.03392
 18 Cu    0.00395    0.00148    0.03843
 19 Cu    0.00097   -0.00126    0.04290
 20 Cu   -0.01244   -0.02496   -0.00259
 21 Cu   -0.00673   -0.01649    0.00875
 22 Cu   -0.00600   -0.00894    0.00880
 23 Cu   -0.00483    0.00808   -0.02941
 24 Cu    0.00142   -0.00010   -0.03159
 25 Cu   -0.00859    0.00225   -0.04945
 26 Cu    0.00209    0.00663   -0.04065
 27 Cu    0.00691   -0.00606   -0.05292
 28 Cu   -0.01005    0.00958   -0.03565
 29 Cu   -0.01075    0.00733   -0.02067
 30 Cu    0.00253    0.00090    0.04522
 31 Cu    0.00070    0.00125    0.03622
 32 Cu   -0.01490   -0.01311   -0.02045
 33 Cu   -0.00993   -0.01151   -0.02849
 34 Cu   -0.00285    0.00652   -0.03713
 35 Cu    0.00771    0.00623   -0.02168
 36 Cu    0.00020    0.00617   -0.00872
 37 Cu    0.01131    0.01012   -0.00691
 38 Cu   -0.00073    0.00173    0.04427
 39 Cu    0.00230    0.00217    0.04716
 40 Cu   -0.01088   -0.01305   -0.02975
 41 Cu    0.00501   -0.01667   -0.01087
 42 Cu    0.00584   -0.01551   -0.01269
 43 Cu   -0.00080    0.00158   -0.01809
 44 Cu   -0.00487   -0.00136   -0.02946
 45 Cu   -0.00090   -0.00130   -0.00914
 46 Cu   -0.00216    0.00412   -0.01285
 47 Cu    0.00004    0.00207   -0.00749
 48 H    -0.08388    0.14021   -0.02445
 49 H    -0.02290    0.00064   -0.13789
 50 H    -0.21213   -0.02644    0.09244
 51 H     0.74884   -0.19592   -0.02392
 52 H     0.01386   -0.10621    0.16773
 53 H     0.09383    0.21757   -0.02422
 54 H    -0.02309    0.02160   -0.04812
 55 H    -0.03155   -0.00163   -0.01814
 56 H    -0.01595   -0.03813   -0.01382
 57 H    -0.11452    0.17692   -0.02591
 58 H    -0.79939    0.08354   -5.56695
 59 H    -1.74280   -0.20408    1.22138
 60 H     0.81907    0.15191   -0.01652
 61 H     0.02558    0.12833    0.32514
 62 H     0.13000    0.29338   -0.04415
 63 H    -0.03068    0.02053   -0.04299
 64 H     0.72602    0.48683    0.72699
 65 H     1.12652   -0.93732    0.98218
 66 O     0.43494   -0.16257    0.14671
 67 O    -0.89739    0.37303   -0.15527
 68 O    -0.12453   -0.39596    0.08926
 69 O     0.18551    0.05865    0.05719
 70 O     2.95605   -0.02075    4.36392
 71 O    -0.95103   -0.20464   -0.33801
 72 O    -0.11039   -0.28111    0.08012
 73 O    -1.99551    0.42517   -1.25634
 74 Cu   -0.00098    0.00123    0.03759
 75 Cu    0.00074    0.00284    0.04448
 76 Cu    0.00244    0.00274    0.04250
 77 Cu   -0.00037   -0.00097    0.04090
 78 Cu   -0.00763   -0.00957    0.00009
 79 Cu    0.00594   -0.01385   -0.02255
 80 Cu   -0.00787   -0.02672   -0.01497
 81 Cu   -0.00306   -0.01909   -0.00353
 82 Cu    0.00503    0.00654   -0.03787
 83 Cu   -0.00518   -0.00176   -0.01709
 84 Cu    0.00643    0.00728   -0.01988
 85 Cu    0.01074   -0.00416   -0.02631
 86 Cu    0.01448    0.00243   -0.01732
 87 Cu    0.00890   -0.00321   -0.01186
 88 Cu   -0.00256    0.00736   -0.03641
 89 Cu    0.00293    0.00506   -0.01301
 90 Cu   -0.00213    0.00016    0.04634
 91 Cu   -0.00140    0.00104    0.03716
 92 Cu    0.00247    0.00380    0.03561
 93 Cu   -0.00060   -0.00195    0.04393
 94 Cu   -0.01063   -0.02555   -0.01032
 95 Cu   -0.00852   -0.01698    0.00899
 96 Cu   -0.01253   -0.01032   -0.01508
 97 Cu    0.01294    0.00828   -0.03740
 98 Cu    0.00502    0.00136   -0.01414
 99 Cu    0.00005    0.00123   -0.01441
100 Cu   -0.00299    0.00368   -0.01620
101 Cu    0.00158    0.00279   -0.01215
102 Cu    0.00017    0.00397   -0.01033
103 Cu    0.01501    0.01169   -0.01253
104 Cu   -0.00135    0.00016    0.04330
105 Cu   -0.00177    0.00405    0.03816
106 Cu   -0.01386   -0.00978   -0.01445
107 Cu   -0.00638   -0.00452   -0.01470
108 Cu    0.00268   -0.00169   -0.01440
109 Cu    0.00260    0.00152   -0.01746
110 Cu    0.00691    0.00529   -0.00500
111 Cu   -0.00087    0.00257   -0.01370
112 Cu    0.00111    0.00119    0.03866
113 Cu    0.00335    0.00020    0.04174
114 Cu   -0.01117   -0.02670   -0.01212
115 Cu    0.00402   -0.01957   -0.01079
116 Cu   -0.00113   -0.01520    0.00663
117 Cu    0.00586   -0.00361   -0.02669
118 Cu    0.00435    0.00559   -0.03419
119 Cu    0.01503    0.01243   -0.00898
120 Cu    0.00392    0.00105   -0.02574
121 Cu    0.00502    0.01093   -0.03480
122 H    -0.16543    0.30598   -0.00567
123 H    -0.00626    0.00599   -0.06394
124 H    -0.06153    0.05764    0.02649
125 H    -0.07336    0.08230   -0.05246
126 H     0.07986   -0.00885   -0.70651
127 H     2.09998    0.88171   -0.19845
128 H    -0.04019    0.08159    0.02161
129 H    -0.11095    0.06034   -0.04445
130 H     0.75475    0.67377   -0.06309
131 H    -0.00958    0.00808   -0.07910
132 H    -0.06228   -0.01789    0.02150
133 H     0.19690   -0.04758   -0.02100
134 H     0.00396   -0.00176   -0.06436
135 H    -0.00350   -0.00117   -0.05147
136 H     0.00239   -0.00834   -0.65918
137 H    -0.04882   -0.01224   -0.00965
138 H    -0.03111   -0.04798    0.00473
139 O     0.10168   -0.14786    0.11810
140 O     0.25985    0.01969    0.82152
141 O    -0.07059    0.06288    0.75796
142 O     0.09418   -0.11961    0.01123
143 O     0.13993   -0.19035    0.13975
144 O    -0.23338    0.03495    0.13439
145 O    -2.94226   -1.66428    0.29135
146 O     0.04667   -0.00664   -0.01309

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        O         H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO  H     H       OHO  H      |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157351    1.457544   14.195696    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440902    3.678968   14.196674    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727677    1.460118   14.204491    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013134    3.678985   14.205313    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284989    4.397981   16.328808    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007232    2.178675   16.328255    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716902    4.404323   16.293350    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431508    2.174685   16.317978    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727516    5.911525   14.204869    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013794    8.131496   14.206555    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293280    5.903625   14.207981    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577176    8.136674   14.198200    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574637    6.631882   16.285702    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287244    8.852902   16.331214    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005896    6.629831   16.327613    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293794    1.451487   14.205718    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578263    3.684167   14.201258    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146188    4.403172   16.292160    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576079    2.175739   16.293802    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157447    5.909526   14.195777    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440586    8.130878   14.196622    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716784    8.857168   16.292067    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431363    6.626497   16.318256    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146230    8.855459   16.292740    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349886    1.728295   19.656553    ( 0.0000,  0.0000,  0.0000)
  49 H      7.356541    2.629940   18.542553    ( 0.0000,  0.0000,  0.0000)
  50 H      6.162542    2.371885   20.057576    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037662    4.564117   19.646204    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180167    4.471295   18.539326    ( 0.0000,  0.0000,  0.0000)
  53 H      0.800884    4.011635   19.683693    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385647    4.893724   18.521681    ( 0.0000,  0.0000,  0.0000)
  55 H      4.706746    1.441841   20.053105    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636079    3.139986   20.070862    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350834    6.180710   19.656979    ( 0.0000,  0.0000,  0.0000)
  58 H      7.325971    7.072509   18.586941    ( 0.0000,  0.0000,  0.0000)
  59 H      6.566472    6.917753   19.982213    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034866    9.019843   19.644794    ( 0.0000,  0.0000,  0.0000)
  61 H      4.178845    8.924945   18.539382    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800843    8.462526   19.684812    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386064    9.345264   18.522594    ( 0.0000,  0.0000,  0.0000)
  64 H      4.723178    5.944903   20.068456    ( 0.0000,  0.0000,  0.0000)
  65 H      4.649776    7.536387   20.084552    ( 0.0000,  0.0000,  0.0000)
  66 O      7.468057    2.559062   19.548932    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040628    4.443717   19.542584    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334733    0.403719   19.539833    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149266    2.301098   20.437336    ( 0.0000,  0.0000,  0.0000)
  70 O      7.532637    7.053787   19.568286    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043414    8.981513   19.541329    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336519    4.855874   19.539055    ( 0.0000,  0.0000,  0.0000)
  73 O      5.156252    6.754464   20.471996    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.868666    1.457004   14.195405    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151416    3.679828   14.200932    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.439088    1.459114   14.203873    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.726015    3.678821   14.204854    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998640    4.398728   16.336117    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.717777    2.178397   16.330822    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.434021    4.403776   16.289638    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.143972    2.172645   16.315019    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438984    5.911603   14.206003    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725184    8.131550   14.205616    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005253    5.903615   14.206675    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288318    8.135754   14.197915    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287641    6.629766   16.299413    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998351    8.850945   16.336188    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.717949    6.630138   16.330990    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005112    1.451768   14.206666    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288211    3.683776   14.197683    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.857574    4.402511   16.302304    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287663    2.177966   16.299573    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869184    5.908475   14.201249    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152423    8.131989   14.195946    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429410    8.857162   16.296783    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146603    6.631809   16.311483    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858102    8.855951   16.288891    ( 0.0000,  0.0000,  0.0000)
 122 H      8.059033    1.728293   19.656749    ( 0.0000,  0.0000,  0.0000)
 123 H     15.065003    2.627608   18.537438    ( 0.0000,  0.0000,  0.0000)
 124 H     13.870225    2.371373   20.056073    ( 0.0000,  0.0000,  0.0000)
 125 H     10.714005    4.584811   19.634706    ( 0.0000,  0.0000,  0.0000)
 126 H     11.891530    4.472098   18.543113    ( 0.0000,  0.0000,  0.0000)
 127 H      8.498268    4.093060   19.683409    ( 0.0000,  0.0000,  0.0000)
 128 H     12.418982    1.446249   20.054047    ( 0.0000,  0.0000,  0.0000)
 129 H     12.344707    3.142654   20.069656    ( 0.0000,  0.0000,  0.0000)
 130 H      8.538289    5.674030   19.648956    ( 0.0000,  0.0000,  0.0000)
 131 H     15.065525    7.079433   18.537341    ( 0.0000,  0.0000,  0.0000)
 132 H     13.869485    6.823834   20.056830    ( 0.0000,  0.0000,  0.0000)
 133 H     10.737275    9.017401   19.647631    ( 0.0000,  0.0000,  0.0000)
 134 H     11.891536    8.923995   18.538168    ( 0.0000,  0.0000,  0.0000)
 135 H      8.493371    8.449289   19.682651    ( 0.0000,  0.0000,  0.0000)
 136 H      9.095857    9.346225   18.526251    ( 0.0000,  0.0000,  0.0000)
 137 H     12.414738    5.893974   20.055454    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346582    7.588301   20.071459    ( 0.0000,  0.0000,  0.0000)
 139 O     15.186234    2.567106   19.550685    ( 0.0000,  0.0000,  0.0000)
 140 O     11.747393    4.481452   19.550831    ( 0.0000,  0.0000,  0.0000)
 141 O      9.066377    0.389643   19.540160    ( 0.0000,  0.0000,  0.0000)
 142 O     12.858683    2.302172   20.436893    ( 0.0000,  0.0000,  0.0000)
 143 O     15.186364    7.018707   19.550515    ( 0.0000,  0.0000,  0.0000)
 144 O     11.758204    8.936669   19.550528    ( 0.0000,  0.0000,  0.0000)
 145 O      9.133085    4.855973   19.574032    ( 0.0000,  0.0000,  0.0000)
 146 O     12.857854    6.751971   20.437211    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:27:29  -2.21   +inf  -538.001184    4             
iter:   2  11:28:27  -3.14  -2.43  -537.586138    4             
iter:   3  11:29:24  -3.39  -2.53  -537.430357    3             
iter:   4  11:30:21  -2.95  -2.60  -537.049743    4             
iter:   5  11:31:19  -3.63  -2.81  -536.948656    3             
iter:   6  11:32:16  -4.14  -3.01  -536.928423    3             
iter:   7  11:33:14  -4.39  -3.13  -536.913042    3             
iter:   8  11:34:11  -4.25  -3.31  -536.907855    3             
iter:   9  11:35:08  -4.87  -3.39  -536.901698    3             
iter:  10  11:36:06  -5.01  -3.56  -536.900347    2             
iter:  11  11:37:03  -5.29  -3.72  -536.899441    3             
iter:  12  11:38:01  -5.56  -3.78  -536.899267    2             
iter:  13  11:38:58  -5.67  -3.80  -536.899552    2             
iter:  14  11:39:55  -5.88  -4.03  -536.899263    3             
iter:  15  11:40:53  -6.11  -4.20  -536.899119    3             
iter:  16  11:41:50  -6.94  -4.37  -536.899004    2             
iter:  17  11:42:48  -6.74  -4.48  -536.898975    2             
iter:  18  11:43:45  -7.70  -4.67  -536.898949    2             

Converged after 18 iterations.

Dipole moment: (94.580189, -19.472140, 0.993817) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1234.309091
Potential:     +925.334434
External:        +0.000000
XC:            -249.238108
Entropy (-ST):   -1.070576
Local:          +21.849104
--------------------------
Free energy:   -537.434237
Extrapolated:  -536.898949

Fermi level: -1.92541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01202    0.35196
  0   592     -2.00389    0.34335
  0   593     -1.90613    0.22597
  0   594     -1.88273    0.19744

  1   591     -2.07523    0.40865
  1   592     -2.00655    0.34620
  1   593     -1.97196    0.30716
  1   594     -1.96178    0.29496


No gap

Forces in eV/Ang:
  0 Cu   -0.00165   -0.00076    0.03544
  1 Cu    0.00182    0.00399    0.04804
  2 Cu    0.00277   -0.00081    0.04600
  3 Cu    0.00132    0.00075    0.04664
  4 Cu    0.00224   -0.01693   -0.01599
  5 Cu    0.00601   -0.01578   -0.00873
  6 Cu   -0.00411   -0.01995    0.00850
  7 Cu   -0.00881   -0.02065    0.00432
  8 Cu    0.00061    0.00151   -0.00665
  9 Cu   -0.00383    0.00171   -0.01059
 10 Cu   -0.00201    0.00515   -0.00955
 11 Cu   -0.00253   -0.00063   -0.01968
 12 Cu   -0.00579    0.00748   -0.05505
 13 Cu   -0.00134    0.00372   -0.03753
 14 Cu   -0.00907    0.00375   -0.04705
 15 Cu   -0.00281    0.00467   -0.02491
 16 Cu   -0.00161    0.00163    0.04777
 17 Cu   -0.00254    0.00137    0.03735
 18 Cu    0.00363    0.00149    0.03896
 19 Cu    0.00097   -0.00087    0.04516
 20 Cu   -0.01109   -0.02592    0.00054
 21 Cu   -0.00488   -0.01699    0.01370
 22 Cu   -0.00743   -0.01008    0.00396
 23 Cu   -0.00400    0.00401   -0.01340
 24 Cu   -0.00300    0.00212   -0.01358
 25 Cu   -0.01091   -0.00063   -0.02379
 26 Cu    0.00075    0.00979   -0.02407
 27 Cu   -0.01006    0.01125   -0.09907
 28 Cu   -0.00398    0.01188   -0.05380
 29 Cu   -0.00485    0.00473   -0.02963
 30 Cu    0.00183    0.00057    0.04793
 31 Cu   -0.00051    0.00040    0.03868
 32 Cu   -0.01343   -0.01172   -0.01402
 33 Cu   -0.01013   -0.01216   -0.02667
 34 Cu   -0.00363    0.00765   -0.02291
 35 Cu    0.01028    0.00591    0.00406
 36 Cu   -0.00150    0.00267   -0.02153
 37 Cu    0.00239   -0.00787   -0.05277
 38 Cu    0.00029    0.00230    0.04440
 39 Cu    0.00173    0.00276    0.04686
 40 Cu   -0.01049   -0.01252   -0.02601
 41 Cu    0.00406   -0.01667   -0.00891
 42 Cu    0.00629   -0.01436   -0.00916
 43 Cu    0.00111    0.00351   -0.00757
 44 Cu   -0.00426    0.00091   -0.01277
 45 Cu   -0.00624    0.00181   -0.04350
 46 Cu   -0.00273    0.00604   -0.01916
 47 Cu   -0.00273    0.00258   -0.02284
 48 H     0.01526   -0.00935   -0.00415
 49 H     0.01613   -0.00151    0.01718
 50 H    -0.02884   -0.02253    0.03236
 51 H     0.03282   -0.05822    0.00665
 52 H    -0.01569   -0.05031    0.01792
 53 H    -0.01680    0.00279    0.00693
 54 H    -0.01470    0.00160    0.00966
 55 H    -0.01212    0.01665    0.00445
 56 H    -0.02107   -0.01440   -0.00302
 57 H     0.02099   -0.01161   -0.00072
 58 H     0.11125    0.01698    0.01308
 59 H     0.18570    0.05162    0.00777
 60 H     0.03959    0.09966   -0.02242
 61 H    -0.01963    0.05909    0.01580
 62 H    -0.02742   -0.00195    0.00656
 63 H    -0.01845   -0.00020    0.00924
 64 H     0.11121   -0.03211    0.14359
 65 H     0.12810   -0.06096    0.19355
 66 O     0.05759    0.02823    0.01179
 67 O    -0.06285   -0.00155   -0.02386
 68 O    -0.03516   -0.01212    0.01379
 69 O    -0.00503   -0.00230    0.05782
 70 O    -0.06508   -0.08588    0.01197
 71 O    -0.05453    0.06865   -0.02254
 72 O    -0.06022    0.00968    0.00876
 73 O    -0.11425    0.01802   -0.02248
 74 Cu   -0.00068    0.00139    0.04241
 75 Cu    0.00160    0.00262    0.04938
 76 Cu    0.00119    0.00234    0.04731
 77 Cu   -0.00021   -0.00115    0.04591
 78 Cu   -0.00593   -0.01106    0.00293
 79 Cu    0.00607   -0.01391   -0.01274
 80 Cu   -0.01066   -0.02666   -0.01097
 81 Cu   -0.00488   -0.01985    0.00148
 82 Cu    0.00586    0.00651   -0.02513
 83 Cu   -0.00642    0.00454    0.00731
 84 Cu    0.00536    0.00341   -0.01633
 85 Cu    0.00963   -0.00356   -0.02129
 86 Cu    0.01000    0.00449   -0.01899
 87 Cu    0.00576    0.00063   -0.01957
 88 Cu    0.02555    0.00089   -0.07372
 89 Cu    0.00970   -0.00337   -0.04201
 90 Cu   -0.00115    0.00055    0.04932
 91 Cu   -0.00006    0.00213    0.03950
 92 Cu    0.00263    0.00372    0.04070
 93 Cu    0.00084   -0.00142    0.04789
 94 Cu   -0.01153   -0.02521   -0.00720
 95 Cu   -0.01039   -0.01757    0.01441
 96 Cu   -0.01331   -0.00920   -0.01352
 97 Cu    0.00822    0.00364   -0.01746
 98 Cu    0.00542    0.00345   -0.01123
 99 Cu    0.00099    0.00390   -0.00899
100 Cu    0.00049    0.00219   -0.00715
101 Cu    0.00025    0.00246   -0.02510
102 Cu    0.00461    0.00384   -0.01934
103 Cu    0.01047    0.00542   -0.01898
104 Cu    0.00076   -0.00032    0.04575
105 Cu   -0.00046    0.00301    0.03945
106 Cu   -0.01452   -0.01089   -0.01280
107 Cu   -0.00676   -0.00763   -0.01505
108 Cu    0.00058    0.00149   -0.00665
109 Cu    0.00124    0.00224   -0.00613
110 Cu    0.00432    0.00218    0.03275
111 Cu    0.00140    0.00043   -0.02271
112 Cu    0.00058    0.00212    0.04384
113 Cu    0.00243    0.00052    0.04673
114 Cu   -0.00983   -0.02396   -0.01235
115 Cu    0.00222   -0.01873   -0.00600
116 Cu    0.00034   -0.01555    0.00375
117 Cu    0.00960   -0.01073    0.00637
118 Cu    0.00704    0.00998   -0.02734
119 Cu    0.01006    0.00766   -0.02705
120 Cu    0.02018    0.02951   -0.06753
121 Cu    0.00402    0.00721   -0.05686
122 H     0.01133    0.01932    0.01264
123 H     0.00935   -0.00709    0.00966
124 H    -0.01360    0.00867    0.01580
125 H    -0.08452    0.11429   -0.06229
126 H    -0.01899   -0.00140    0.07473
127 H     0.22418   -0.04172   -0.02541
128 H    -0.01340    0.01259    0.01787
129 H    -0.04763    0.03038    0.00729
130 H     0.16579    0.11585   -0.04711
131 H     0.00907   -0.00955    0.01085
132 H    -0.00849   -0.01414    0.00803
133 H    -0.02289   -0.00724   -0.00051
134 H    -0.00890   -0.00008    0.02848
135 H    -0.04031    0.00963   -0.02046
136 H    -0.00730   -0.00997    0.04527
137 H    -0.03366   -0.04193    0.00634
138 H    -0.02242   -0.00325    0.01155
139 O     0.01984    0.01392    0.01017
140 O    -0.00609    0.01217   -0.00399
141 O    -0.00443   -0.05046    0.02787
142 O    -0.04348    0.02054    0.01013
143 O     0.01787    0.01564    0.01358
144 O    -0.03161    0.00428    0.01484
145 O    -0.08209   -0.21713    0.24122
146 O    -0.03649   -0.01790    0.01611

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        O         H        O       |  
 |    |         H    H O           H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO  H     H       OHO  H      |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157430    1.457757   14.194866    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440451    3.679219   14.195402    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727471    1.460751   14.203394    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012771    3.678920   14.202983    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284079    4.398791   16.321378    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007148    2.179161   16.323408    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715705    4.404745   16.286936    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431214    2.175268   16.314762    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727067    5.912009   14.203335    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013476    8.131804   14.205094    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291969    5.903637   14.205364    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577267    8.137908   14.195440    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573190    6.633496   16.272802    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286822    8.854531   16.324325    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005244    6.630377   16.323598    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293342    1.452347   14.203033    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579556    3.684928   14.202209    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146010    4.403522   16.289319    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576296    2.174566   16.286657    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157569    5.909945   14.194809    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440084    8.131034   14.195112    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715880    8.857424   16.285960    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431045    6.627296   16.315671    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145917    8.855751   16.289750    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352151    1.726681   19.656157    ( 0.0000,  0.0000,  0.0000)
  49 H      7.358744    2.629960   18.544766    ( 0.0000,  0.0000,  0.0000)
  50 H      6.159434    2.369253   20.061650    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039155    4.557766   19.647103    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178277    4.465589   18.540212    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798455    4.011246   19.684633    ( 0.0000,  0.0000,  0.0000)
  54 H      1.383923    4.893796   18.522854    ( 0.0000,  0.0000,  0.0000)
  55 H      4.705284    1.443311   20.053818    ( 0.0000,  0.0000,  0.0000)
  56 H      4.633556    3.138772   20.070670    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353923    6.178815   19.657021    ( 0.0000,  0.0000,  0.0000)
  58 H      7.337112    7.073415   18.601566    ( 0.0000,  0.0000,  0.0000)
  59 H      6.593897    6.923597   19.971585    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036536    9.031739   19.641892    ( 0.0000,  0.0000,  0.0000)
  61 H      4.176298    8.931707   18.539603    ( 0.0000,  0.0000,  0.0000)
  62 H      0.797105    8.461342   19.685863    ( 0.0000,  0.0000,  0.0000)
  63 H      1.383928    9.345158   18.523712    ( 0.0000,  0.0000,  0.0000)
  64 H      4.735041    5.942958   20.083986    ( 0.0000,  0.0000,  0.0000)
  65 H      4.661542    7.528739   20.105076    ( 0.0000,  0.0000,  0.0000)
  66 O      7.473108    2.561979   19.550558    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035627    4.437766   19.540553    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329552    0.404074   19.541466    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148400    2.300747   20.443981    ( 0.0000,  0.0000,  0.0000)
  70 O      7.522830    7.047949   19.567315    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040157    8.995166   19.539811    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328648    4.858478   19.540145    ( 0.0000,  0.0000,  0.0000)
  73 O      5.153512    6.754727   20.479205    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.869374    1.457662   14.192525    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150611    3.680519   14.202300    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.439758    1.459409   14.201951    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.727285    3.678401   14.202269    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.999843    4.399325   16.333704    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.718398    2.178471   16.328409    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.437558    4.403793   16.279913    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145257    2.172062   16.309542    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439942    5.912063   14.204204    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725836    8.132007   14.204327    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005400    5.904114   14.205597    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288386    8.136013   14.197038    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287677    6.630080   16.296141    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998887    8.851426   16.333711    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719149    6.630818   16.328544    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005177    1.452013   14.205903    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288342    3.684067   14.196955    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.858100    4.402673   16.306917    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287834    2.177986   16.296567    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870358    5.907191   14.202629    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153267    8.133302   14.192766    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.430613    8.858095   16.293284    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.149441    6.635943   16.302564    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858683    8.856870   16.281700    ( 0.0000,  0.0000,  0.0000)
 122 H      8.061063    1.729335   19.658259    ( 0.0000,  0.0000,  0.0000)
 123 H     15.066128    2.626719   18.538671    ( 0.0000,  0.0000,  0.0000)
 124 H     13.868159    2.372134   20.058214    ( 0.0000,  0.0000,  0.0000)
 125 H     10.702258    4.600279   19.626165    ( 0.0000,  0.0000,  0.0000)
 126 H     11.889251    4.472001   18.553597    ( 0.0000,  0.0000,  0.0000)
 127 H      8.516705    4.093259   19.681461    ( 0.0000,  0.0000,  0.0000)
 128 H     12.417534    1.447403   20.056337    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339184    3.146679   20.070685    ( 0.0000,  0.0000,  0.0000)
 130 H      8.553130    5.675025   19.642908    ( 0.0000,  0.0000,  0.0000)
 131 H     15.066607    7.078199   18.538763    ( 0.0000,  0.0000,  0.0000)
 132 H     13.868086    6.822182   20.057996    ( 0.0000,  0.0000,  0.0000)
 133 H     10.733523    9.016802   19.647576    ( 0.0000,  0.0000,  0.0000)
 134 H     11.890428    8.923987   18.541605    ( 0.0000,  0.0000,  0.0000)
 135 H      8.487181    8.449798   19.680020    ( 0.0000,  0.0000,  0.0000)
 136 H      9.094827    9.345212   18.533103    ( 0.0000,  0.0000,  0.0000)
 137 H     12.410678    5.888684   20.056404    ( 0.0000,  0.0000,  0.0000)
 138 H     12.343921    7.588054   20.073050    ( 0.0000,  0.0000,  0.0000)
 139 O     15.188731    2.569097   19.551723    ( 0.0000,  0.0000,  0.0000)
 140 O     11.742773    4.482558   19.549195    ( 0.0000,  0.0000,  0.0000)
 141 O      9.066199    0.381240   19.542346    ( 0.0000,  0.0000,  0.0000)
 142 O     12.853113    2.305349   20.437928    ( 0.0000,  0.0000,  0.0000)
 143 O     15.188582    7.021022   19.551934    ( 0.0000,  0.0000,  0.0000)
 144 O     11.754588    8.937094   19.552306    ( 0.0000,  0.0000,  0.0000)
 145 O      9.140017    4.836028   19.604600    ( 0.0000,  0.0000,  0.0000)
 146 O     12.853245    6.749466   20.438964    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:45:21  -3.11   +inf  -536.991961    3             
iter:   2  11:46:18  -4.11  -2.90  -536.952314    3             
iter:   3  11:47:15  -4.52  -3.01  -536.935671    3             
iter:   4  11:48:13  -4.04  -3.12  -536.905771    3             
iter:   5  11:49:10  -4.71  -3.32  -536.896902    3             
iter:   6  11:50:07  -5.20  -3.49  -536.895175    3             
iter:   7  11:51:05  -5.29  -3.59  -536.894170    3             
iter:   8  11:52:02  -5.31  -3.73  -536.893859    2             
iter:   9  11:53:00  -6.02  -3.87  -536.892866    2             
iter:  10  11:53:57  -6.00  -3.91  -536.892736    2             
iter:  11  11:54:54  -5.82  -3.98  -536.892510    2             
iter:  12  11:55:52  -6.61  -4.18  -536.892378    2             
iter:  13  11:56:49  -6.36  -4.33  -536.892394    2             
iter:  14  11:57:47  -7.19  -4.44  -536.892394    2             
iter:  15  11:58:44  -7.07  -4.57  -536.892416    2             
iter:  16  11:59:41  -7.40  -4.80  -536.892416    2             

Converged after 16 iterations.

Dipole moment: (94.659229, -21.022245, 0.993202) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1229.685620
Potential:     +921.966954
External:        +0.000000
XC:            -250.510840
Entropy (-ST):   -1.070460
Local:          +21.872321
--------------------------
Free energy:   -537.427645
Extrapolated:  -536.892416

Fermi level: -1.92448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01190    0.35281
  0   592     -2.00171    0.34200
  0   593     -1.90431    0.22487
  0   594     -1.88350    0.19948

  1   591     -2.07299    0.40767
  1   592     -2.00635    0.34698
  1   593     -1.97209    0.30841
  1   594     -1.96158    0.29585


No gap

Forces in eV/Ang:
  0 Cu   -0.00149   -0.00063    0.03639
  1 Cu    0.00220    0.00407    0.04857
  2 Cu    0.00257   -0.00077    0.04680
  3 Cu    0.00130    0.00093    0.04762
  4 Cu    0.00038   -0.01732   -0.02153
  5 Cu    0.00548   -0.01503   -0.01196
  6 Cu   -0.00259   -0.01780    0.00377
  7 Cu   -0.01044   -0.02081   -0.00093
  8 Cu   -0.00093    0.00223   -0.01317
  9 Cu   -0.00605    0.00054   -0.01931
 10 Cu   -0.00265    0.00341   -0.01747
 11 Cu   -0.00006    0.00110   -0.02320
 12 Cu    0.00114    0.00328   -0.03114
 13 Cu   -0.00203    0.00608   -0.02898
 14 Cu   -0.00571    0.00394   -0.02949
 15 Cu   -0.00184    0.00305   -0.01553
 16 Cu   -0.00106    0.00140    0.04746
 17 Cu   -0.00200    0.00113    0.03703
 18 Cu    0.00365    0.00141    0.03954
 19 Cu    0.00107   -0.00103    0.04536
 20 Cu   -0.01259   -0.02542   -0.00613
 21 Cu   -0.00734   -0.01691    0.00570
 22 Cu   -0.00564   -0.00988    0.00377
 23 Cu   -0.00327    0.00538   -0.01671
 24 Cu    0.00012    0.00164   -0.01973
 25 Cu   -0.00658    0.00173   -0.03473
 26 Cu    0.00199    0.00626   -0.03422
 27 Cu    0.00009    0.00767   -0.03831
 28 Cu   -0.00280    0.00831   -0.03269
 29 Cu   -0.00672    0.00534   -0.02301
 30 Cu    0.00212    0.00076    0.04727
 31 Cu   -0.00003    0.00078    0.03819
 32 Cu   -0.01423   -0.01167   -0.02391
 33 Cu   -0.01056   -0.01229   -0.02982
 34 Cu   -0.00118    0.00535   -0.02381
 35 Cu    0.00601    0.00762   -0.00546
 36 Cu    0.00028    0.00474   -0.01128
 37 Cu    0.00608    0.00504   -0.02334
 38 Cu   -0.00005    0.00210    0.04573
 39 Cu    0.00167    0.00256    0.04804
 40 Cu   -0.01123   -0.01274   -0.03001
 41 Cu    0.00362   -0.01651   -0.01354
 42 Cu    0.00514   -0.01484   -0.01337
 43 Cu   -0.00083    0.00138   -0.01251
 44 Cu   -0.00346    0.00121   -0.01736
 45 Cu   -0.00622    0.00387   -0.02992
 46 Cu   -0.00371    0.00480   -0.01644
 47 Cu   -0.00056    0.00270   -0.01129
 48 H    -0.01938    0.03284    0.00151
 49 H     0.01858   -0.00159    0.01092
 50 H    -0.04806    0.00057    0.05427
 51 H    -0.14969   -0.02236    0.01225
 52 H    -0.02233   -0.04175   -0.05133
 53 H    -0.04288   -0.00632    0.00597
 54 H    -0.02279    0.00118    0.02312
 55 H    -0.02541   -0.01236    0.00761
 56 H     0.01483   -0.03601    0.02787
 57 H    -0.03148    0.05238    0.00189
 58 H    -0.08239    0.02179   -0.74747
 59 H    -0.64963   -0.08855    0.37869
 60 H    -0.11209    0.09919    0.00825
 61 H    -0.00787    0.05990    0.00061
 62 H    -0.02596    0.00417    0.00408
 63 H    -0.02676   -0.00547    0.04053
 64 H    -0.07321   -0.15687    0.00886
 65 H    -0.25472    0.35393   -0.08984
 66 O     0.04488   -0.05185    0.00286
 67 O     0.16273   -0.04160    0.05254
 68 O    -0.02590    0.00593   -0.03063
 69 O    -0.00227    0.04837   -0.02074
 70 O     1.06458    0.00324    0.30483
 71 O     0.13662    0.06575   -0.01093
 72 O    -0.00424    0.01239   -0.01116
 73 O     0.37233   -0.26769    0.37706
 74 Cu   -0.00080    0.00141    0.04120
 75 Cu    0.00127    0.00270    0.04856
 76 Cu    0.00166    0.00242    0.04587
 77 Cu   -0.00019   -0.00096    0.04457
 78 Cu   -0.00747   -0.00960   -0.00125
 79 Cu    0.00700   -0.01309   -0.02429
 80 Cu   -0.00805   -0.02739   -0.01608
 81 Cu   -0.00301   -0.01930   -0.00420
 82 Cu    0.00299    0.00382   -0.02460
 83 Cu   -0.00319    0.00309   -0.00697
 84 Cu    0.00536    0.00435   -0.01456
 85 Cu    0.00917   -0.00186   -0.02098
 86 Cu    0.01012    0.00324   -0.01633
 87 Cu    0.00744   -0.00027   -0.01274
 88 Cu    0.00776    0.00707   -0.03401
 89 Cu    0.00445    0.00254   -0.01886
 90 Cu   -0.00161    0.00025    0.04922
 91 Cu   -0.00041    0.00191    0.03994
 92 Cu    0.00241    0.00367    0.03967
 93 Cu    0.00032   -0.00161    0.04723
 94 Cu   -0.01033   -0.02540   -0.01139
 95 Cu   -0.00816   -0.01745    0.00738
 96 Cu   -0.01276   -0.00979   -0.01582
 97 Cu    0.00897    0.00637   -0.02428
 98 Cu    0.00372    0.00212   -0.00937
 99 Cu    0.00144    0.00111   -0.01067
100 Cu   -0.00083    0.00276   -0.01193
101 Cu    0.00167    0.00391   -0.01254
102 Cu    0.00194    0.00331   -0.01167
103 Cu    0.00969    0.00876   -0.01400
104 Cu    0.00013   -0.00013    0.04615
105 Cu   -0.00103    0.00326    0.04034
106 Cu   -0.01391   -0.01045   -0.01530
107 Cu   -0.00627   -0.00428   -0.01861
108 Cu    0.00325   -0.00002   -0.01061
109 Cu    0.00210    0.00166   -0.01230
110 Cu    0.00755    0.00310    0.00691
111 Cu    0.00056    0.00155   -0.01274
112 Cu    0.00096    0.00195    0.04291
113 Cu    0.00267    0.00016    0.04544
114 Cu   -0.01034   -0.02702   -0.01618
115 Cu    0.00457   -0.01906   -0.01412
116 Cu   -0.00043   -0.01628    0.00245
117 Cu    0.00548   -0.00332   -0.01466
118 Cu    0.00394    0.00578   -0.02460
119 Cu    0.01175    0.00839   -0.01325
120 Cu    0.01133    0.01055   -0.03833
121 Cu    0.00560    0.00768   -0.02514
122 H    -0.01225    0.05596    0.01265
123 H     0.00451    0.00299    0.01171
124 H    -0.06818    0.02733    0.03372
125 H     0.03842    0.02050   -0.03494
126 H     0.05725   -0.00661   -0.29318
127 H    -0.51397   -0.86141    0.08714
128 H    -0.04002    0.02140    0.01190
129 H    -0.04834    0.00700    0.00215
130 H     0.33298   -0.30118   -0.02145
131 H     0.00424    0.00170    0.01857
132 H    -0.06693   -0.01565    0.03225
133 H    -0.00836   -0.01872    0.00553
134 H    -0.00750    0.00034   -0.00892
135 H    -0.04836   -0.04781    0.02109
136 H    -0.00022   -0.00471   -0.11024
137 H    -0.01408    0.00932    0.01356
138 H    -0.01727   -0.04191    0.01905
139 O     0.01314   -0.06156    0.01243
140 O    -0.20069    0.07400    0.33577
141 O    -0.00890    0.03042    0.12975
142 O     0.06354    0.02057   -0.01383
143 O     0.02073   -0.07583    0.00702
144 O    -0.01737    0.00274    0.04051
145 O     0.46927    1.16521   -0.00911
146 O     0.03252   -0.01769   -0.04255

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        O         H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO  H     H       OHO  H      |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157387    1.457640   14.195322    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440698    3.679081   14.196100    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727584    1.460404   14.203996    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012970    3.678956   14.204261    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284578    4.398347   16.325454    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007194    2.178894   16.326068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716362    4.404513   16.290455    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431375    2.174948   16.316526    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727314    5.911744   14.204177    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013651    8.131635   14.205896    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292688    5.903630   14.206800    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577217    8.137231   14.196954    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573984    6.632610   16.279879    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287053    8.853637   16.328105    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005602    6.630078   16.325801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293590    1.451875   14.204506    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578847    3.684510   14.201687    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146108    4.403330   16.290878    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576177    2.175210   16.290577    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157502    5.909715   14.195340    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440359    8.130948   14.195941    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716376    8.857283   16.289311    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431219    6.626858   16.317090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146089    8.855591   16.291390    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350908    1.727566   19.656374    ( 0.0000,  0.0000,  0.0000)
  49 H      7.357536    2.629949   18.543552    ( 0.0000,  0.0000,  0.0000)
  50 H      6.161139    2.370697   20.059415    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038336    4.561250   19.646610    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179314    4.468719   18.539726    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799788    4.011459   19.684117    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384869    4.893757   18.522210    ( 0.0000,  0.0000,  0.0000)
  55 H      4.706086    1.442505   20.053427    ( 0.0000,  0.0000,  0.0000)
  56 H      4.634940    3.139438   20.070775    ( 0.0000,  0.0000,  0.0000)
  57 H      0.352228    6.179855   19.656998    ( 0.0000,  0.0000,  0.0000)
  58 H      7.330999    7.072918   18.593542    ( 0.0000,  0.0000,  0.0000)
  59 H      6.578851    6.920391   19.977416    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035620    9.025213   19.643484    ( 0.0000,  0.0000,  0.0000)
  61 H      4.177695    8.927997   18.539482    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799156    8.461992   19.685287    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385100    9.345216   18.523099    ( 0.0000,  0.0000,  0.0000)
  64 H      4.728532    5.944026   20.075466    ( 0.0000,  0.0000,  0.0000)
  65 H      4.655087    7.532935   20.093816    ( 0.0000,  0.0000,  0.0000)
  66 O      7.470337    2.560379   19.549666    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038371    4.441031   19.541667    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332395    0.403879   19.540570    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148875    2.300940   20.440335    ( 0.0000,  0.0000,  0.0000)
  70 O      7.528211    7.051152   19.567847    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041944    8.987675   19.540644    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332966    4.857049   19.539547    ( 0.0000,  0.0000,  0.0000)
  73 O      5.155015    6.754583   20.475250    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.868986    1.457301   14.194105    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151053    3.680140   14.201549    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.439390    1.459247   14.203006    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.726588    3.678632   14.203687    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.999183    4.398997   16.335028    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.718057    2.178430   16.329733    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.435617    4.403783   16.285249    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144552    2.172382   16.312547    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439416    5.911810   14.205191    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725478    8.131756   14.205034    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005320    5.903840   14.206188    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288349    8.135871   14.197519    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287657    6.629908   16.297936    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998593    8.851162   16.335070    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.718491    6.630445   16.329886    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005141    1.451878   14.206322    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288270    3.683908   14.197354    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.857811    4.402584   16.304386    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287740    2.177975   16.298216    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869714    5.907895   14.201872    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152804    8.132581   14.194511    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429953    8.857584   16.295204    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147884    6.633675   16.307457    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858365    8.856366   16.285645    ( 0.0000,  0.0000,  0.0000)
 122 H      8.059949    1.728763   19.657430    ( 0.0000,  0.0000,  0.0000)
 123 H     15.065511    2.627207   18.537994    ( 0.0000,  0.0000,  0.0000)
 124 H     13.869292    2.371717   20.057039    ( 0.0000,  0.0000,  0.0000)
 125 H     10.708703    4.591792   19.630851    ( 0.0000,  0.0000,  0.0000)
 126 H     11.890501    4.472055   18.547845    ( 0.0000,  0.0000,  0.0000)
 127 H      8.506590    4.093150   19.682530    ( 0.0000,  0.0000,  0.0000)
 128 H     12.418328    1.446770   20.055081    ( 0.0000,  0.0000,  0.0000)
 129 H     12.342214    3.144471   20.070120    ( 0.0000,  0.0000,  0.0000)
 130 H      8.544987    5.674479   19.646226    ( 0.0000,  0.0000,  0.0000)
 131 H     15.066013    7.078876   18.537983    ( 0.0000,  0.0000,  0.0000)
 132 H     13.868854    6.823089   20.057356    ( 0.0000,  0.0000,  0.0000)
 133 H     10.735581    9.017131   19.647606    ( 0.0000,  0.0000,  0.0000)
 134 H     11.891036    8.923991   18.539719    ( 0.0000,  0.0000,  0.0000)
 135 H      8.490577    8.449519   19.681464    ( 0.0000,  0.0000,  0.0000)
 136 H      9.095392    9.345768   18.529344    ( 0.0000,  0.0000,  0.0000)
 137 H     12.412905    5.891586   20.055883    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345381    7.588189   20.072177    ( 0.0000,  0.0000,  0.0000)
 139 O     15.187361    2.568005   19.551154    ( 0.0000,  0.0000,  0.0000)
 140 O     11.745308    4.481951   19.550093    ( 0.0000,  0.0000,  0.0000)
 141 O      9.066297    0.385851   19.541147    ( 0.0000,  0.0000,  0.0000)
 142 O     12.856169    2.303606   20.437360    ( 0.0000,  0.0000,  0.0000)
 143 O     15.187365    7.019752   19.551156    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756572    8.936861   19.551330    ( 0.0000,  0.0000,  0.0000)
 145 O      9.136214    4.846971   19.587829    ( 0.0000,  0.0000,  0.0000)
 146 O     12.855774    6.750840   20.438002    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:01:17  -3.60   +inf  -536.938112    3             
iter:   2  12:02:14  -4.69  -3.17  -536.929344    3             
iter:   3  12:03:11  -4.97  -3.30  -536.924963    2             
iter:   4  12:04:09  -4.53  -3.35  -536.917446    3             
iter:   5  12:05:06  -5.18  -3.55  -536.913738    3             
iter:   6  12:06:03  -5.82  -3.75  -536.913007    3             
iter:   7  12:07:01  -5.77  -3.85  -536.912408    2             
iter:   8  12:07:58  -5.87  -4.01  -536.912291    2             
iter:   9  12:08:55  -6.55  -4.13  -536.912236    2             
iter:  10  12:09:53  -6.57  -4.17  -536.912127    2             
iter:  11  12:10:50  -6.21  -4.21  -536.912283    2             
iter:  12  12:11:47  -6.92  -4.44  -536.912204    2             
iter:  13  12:12:45  -7.00  -4.61  -536.912167    2             
iter:  14  12:13:42  -7.65  -4.71  -536.912160    2             

Converged after 14 iterations.

Dipole moment: (94.615785, -20.185627, 0.993832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.421102
Potential:     +923.999539
External:        +0.000000
XC:            -249.786461
Entropy (-ST):   -1.070496
Local:          +21.831112
--------------------------
Free energy:   -537.447408
Extrapolated:  -536.912160

Fermi level: -1.92498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01196    0.35234
  0   592     -2.00291    0.34277
  0   593     -1.90525    0.22541
  0   594     -1.88311    0.19841

  1   591     -2.07422    0.40821
  1   592     -2.00646    0.34656
  1   593     -1.97194    0.30764
  1   594     -1.96169    0.29538


No gap

Forces in eV/Ang:
  0 Cu   -0.00081   -0.00061    0.03618
  1 Cu    0.00248    0.00412    0.04854
  2 Cu    0.00295   -0.00064    0.04651
  3 Cu    0.00193    0.00117    0.04743
  4 Cu    0.00147   -0.01713   -0.01825
  5 Cu    0.00642   -0.01504   -0.00942
  6 Cu   -0.00434   -0.01947    0.00556
  7 Cu   -0.00938   -0.02068    0.00235
  8 Cu   -0.00038    0.00248   -0.01140
  9 Cu   -0.00543    0.00119   -0.01617
 10 Cu   -0.00193    0.00395   -0.01420
 11 Cu   -0.00197    0.00053   -0.02160
 12 Cu   -0.00330    0.00372   -0.04853
 13 Cu    0.00065    0.00415   -0.03440
 14 Cu   -0.00643    0.00520   -0.04088
 15 Cu   -0.00136    0.00352   -0.02311
 16 Cu   -0.00139    0.00126    0.04729
 17 Cu   -0.00233    0.00136    0.03678
 18 Cu    0.00412    0.00137    0.03947
 19 Cu    0.00131   -0.00107    0.04544
 20 Cu   -0.01213   -0.02519   -0.00214
 21 Cu   -0.00638   -0.01695    0.01011
 22 Cu   -0.00748   -0.00962    0.00295
 23 Cu   -0.00289    0.00507   -0.01436
 24 Cu   -0.00012    0.00179   -0.01409
 25 Cu   -0.00830    0.00277   -0.02569
 26 Cu    0.00100    0.00747   -0.02493
 27 Cu   -0.00516    0.00994   -0.07011
 28 Cu   -0.00447    0.01245   -0.04867
 29 Cu   -0.00818    0.00523   -0.03419
 30 Cu    0.00218    0.00083    0.04756
 31 Cu   -0.00035    0.00048    0.03797
 32 Cu   -0.01441   -0.01223   -0.01856
 33 Cu   -0.00982   -0.01191   -0.02701
 34 Cu   -0.00254    0.00429   -0.02226
 35 Cu    0.00778    0.00704    0.00144
 36 Cu   -0.00041    0.00453   -0.01872
 37 Cu    0.00277   -0.00236   -0.03954
 38 Cu    0.00040    0.00213    0.04526
 39 Cu    0.00234    0.00235    0.04766
 40 Cu   -0.01047   -0.01291   -0.02692
 41 Cu    0.00434   -0.01662   -0.01040
 42 Cu    0.00606   -0.01501   -0.01044
 43 Cu   -0.00022    0.00183   -0.01163
 44 Cu   -0.00308    0.00112   -0.01570
 45 Cu   -0.00504    0.00151   -0.04073
 46 Cu   -0.00096    0.00579   -0.02058
 47 Cu   -0.00057    0.00181   -0.01854
 48 H    -0.00061    0.00974   -0.00213
 49 H     0.01803   -0.00148    0.01501
 50 H    -0.03836   -0.01213    0.04241
 51 H    -0.04639   -0.04221    0.00826
 52 H    -0.01866   -0.04633   -0.01226
 53 H    -0.02839   -0.00076    0.00577
 54 H    -0.01845    0.00124    0.01552
 55 H    -0.01822    0.00238    0.00532
 56 H    -0.00461   -0.02408    0.01072
 57 H    -0.00322    0.01739   -0.00022
 58 H     0.01883    0.01747   -0.31686
 59 H    -0.15412   -0.00770    0.15463
 60 H    -0.02571    0.09912   -0.00890
 61 H    -0.01387    0.05981    0.01024
 62 H    -0.02653    0.00166    0.00478
 63 H    -0.02193   -0.00218    0.02320
 64 H     0.02755   -0.08476    0.08207
 65 H    -0.03775    0.11438    0.06833
 66 O     0.05121   -0.01251   -0.00245
 67 O     0.02962   -0.03562    0.00203
 68 O    -0.03945    0.00224   -0.00818
 69 O    -0.00052    0.01920    0.02113
 70 O     0.36056   -0.04697    0.11762
 71 O     0.02387    0.09179   -0.02767
 72 O    -0.04714    0.01552   -0.00218
 73 O     0.08029   -0.09613    0.15785
 74 Cu   -0.00130    0.00150    0.04105
 75 Cu    0.00090    0.00277    0.04820
 76 Cu    0.00128    0.00255    0.04594
 77 Cu   -0.00051   -0.00119    0.04435
 78 Cu   -0.00617   -0.01081    0.00040
 79 Cu    0.00618   -0.01389   -0.01818
 80 Cu   -0.00919   -0.02683   -0.01228
 81 Cu   -0.00411   -0.01950   -0.00059
 82 Cu    0.00405    0.00287   -0.02301
 83 Cu   -0.00420    0.00384    0.00264
 84 Cu    0.00578    0.00297   -0.01472
 85 Cu    0.01051   -0.00288   -0.02100
 86 Cu    0.01036    0.00375   -0.01917
 87 Cu    0.00589   -0.00105   -0.01724
 88 Cu    0.01640    0.00447   -0.05535
 89 Cu    0.00639   -0.00241   -0.03279
 90 Cu   -0.00168    0.00031    0.04888
 91 Cu   -0.00034    0.00172    0.03954
 92 Cu    0.00226    0.00358    0.03927
 93 Cu    0.00003   -0.00158    0.04692
 94 Cu   -0.01088   -0.02540   -0.00815
 95 Cu   -0.00876   -0.01752    0.01138
 96 Cu   -0.01268   -0.00974   -0.01345
 97 Cu    0.00881    0.00566   -0.01899
 98 Cu    0.00443    0.00295   -0.01030
 99 Cu    0.00143    0.00219   -0.01045
100 Cu   -0.00073    0.00243   -0.01109
101 Cu    0.00115    0.00285   -0.01957
102 Cu    0.00165    0.00356   -0.01531
103 Cu    0.00877    0.00834   -0.01718
104 Cu   -0.00010   -0.00007    0.04558
105 Cu   -0.00088    0.00348    0.03981
106 Cu   -0.01404   -0.01034   -0.01288
107 Cu   -0.00697   -0.00678   -0.01786
108 Cu    0.00185    0.00106   -0.00923
109 Cu    0.00147    0.00195   -0.01024
110 Cu    0.00585    0.00224    0.01710
111 Cu    0.00038    0.00110   -0.01996
112 Cu    0.00059    0.00178    0.04246
113 Cu    0.00237    0.00046    0.04518
114 Cu   -0.01068   -0.02456   -0.01438
115 Cu    0.00333   -0.01844   -0.00967
116 Cu   -0.00003   -0.01558    0.00224
117 Cu    0.00633   -0.00473    0.00112
118 Cu    0.00445    0.00805   -0.02304
119 Cu    0.00985    0.00750   -0.02033
120 Cu    0.01696    0.02146   -0.05640
121 Cu    0.00622    0.00890   -0.04400
122 H     0.00000    0.03635    0.01174
123 H     0.00684   -0.00223    0.01050
124 H    -0.03884    0.01708    0.02368
125 H    -0.02911    0.07186   -0.05015
126 H     0.01428   -0.00285   -0.08657
127 H    -0.09676   -0.39382    0.03346
128 H    -0.02546    0.01708    0.01494
129 H    -0.04699    0.01851    0.00458
130 H     0.23608   -0.06929   -0.03766
131 H     0.00661   -0.00405    0.01405
132 H    -0.03597   -0.01450    0.01905
133 H    -0.01614   -0.01280    0.00128
134 H    -0.00883    0.00008    0.01142
135 H    -0.04263   -0.01522   -0.00319
136 H    -0.00501   -0.00941   -0.02451
137 H    -0.02506   -0.01759    0.00918
138 H    -0.02016   -0.02160    0.01492
139 O     0.01482   -0.01637    0.00977
140 O    -0.07594    0.04642    0.12300
141 O    -0.00748   -0.01751    0.05534
142 O     0.00624    0.01798    0.00169
143 O     0.01646   -0.01987    0.00881
144 O    -0.02023    0.00254    0.02024
145 O     0.17142    0.37450    0.12176
146 O    -0.00338   -0.01534   -0.00630

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        O         H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157485    1.458272   14.192680    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439342    3.679647   14.192187    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727023    1.461925   14.200598    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012128    3.678899   14.197932    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282634    4.400152   16.307358    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007116    2.180179   16.313980    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713591    4.405793   16.274938    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430720    2.176337   16.308477    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726228    5.913121   14.199995    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013081    8.132364   14.201872    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289527    5.903942   14.199545    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577481    8.140172   14.189524    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.570903    6.636484   16.249966    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285850    8.857791   16.310955    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003607    6.631578   16.315196    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292533    1.453826   14.197488    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581923    3.686579   14.203520    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145753    4.404416   16.283941    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576844    2.172903   16.273917    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157694    5.910639   14.192432    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439160    8.131338   14.191660    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714262    8.857890   16.274342    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430562    6.628863   16.310408    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145482    8.856290   16.284212    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354839    1.725717   19.655466    ( 0.0000,  0.0000,  0.0000)
  49 H      7.363290    2.629831   18.549083    ( 0.0000,  0.0000,  0.0000)
  50 H      6.151726    2.364823   20.070972    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036018    4.545748   19.649058    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174049    4.453908   18.540048    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792556    4.010663   19.686372    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379926    4.894008   18.525920    ( 0.0000,  0.0000,  0.0000)
  55 H      4.701633    1.445324   20.055242    ( 0.0000,  0.0000,  0.0000)
  56 H      4.630040    3.134817   20.071563    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357341    6.178304   19.657058    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352529    7.076277   18.587036    ( 0.0000,  0.0000,  0.0000)
  59 H      6.611008    6.929825   19.974614    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035754    9.056376   19.637471    ( 0.0000,  0.0000,  0.0000)
  61 H      4.171774    8.946064   18.540949    ( 0.0000,  0.0000,  0.0000)
  62 H      0.789816    8.460037   19.687640    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379075    9.344799   18.527509    ( 0.0000,  0.0000,  0.0000)
  64 H      4.752166    5.931871   20.111192    ( 0.0000,  0.0000,  0.0000)
  65 H      4.671671    7.531444   20.136818    ( 0.0000,  0.0000,  0.0000)
  66 O      7.484437    2.564182   19.552167    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032815    4.426729   19.538246    ( 0.0000,  0.0000,  0.0000)
  68 O      1.319199    0.404814   19.542532    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147277    2.302309   20.454171    ( 0.0000,  0.0000,  0.0000)
  70 O      7.548419    7.036156   19.577740    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038857    9.021316   19.535062    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314258    4.863286   19.541185    ( 0.0000,  0.0000,  0.0000)
  73 O      5.158864    6.744940   20.504570    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.870646    1.458748   14.186668    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149204    3.681756   14.204238    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.441167    1.460069   14.198106    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.729912    3.677595   14.196970    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.002369    4.400435   16.328799    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.719755    2.178450   16.323706    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443540    4.404277   16.262425    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.147473    2.171104   16.299522    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442010    5.913207   14.200071    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727083    8.132866   14.201707    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005727    5.904944   14.203213    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288391    8.136578   14.194827    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287839    6.630756   16.290156    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999703    8.852377   16.329130    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721506    6.632505   16.323804    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005447    1.452419   14.204026    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288652    3.684622   14.195013    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.859344    4.403098   16.314270    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.288078    2.178123   16.290861    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.872430    5.905153   14.204425    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.154746    8.135723   14.186544    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.433087    8.860001   16.286948    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154636    6.643171   16.285931    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.860035    8.858906   16.268457    ( 0.0000,  0.0000,  0.0000)
 122 H      8.063532    1.734323   19.661307    ( 0.0000,  0.0000,  0.0000)
 123 H     15.068197    2.625413   18.541284    ( 0.0000,  0.0000,  0.0000)
 124 H     13.861618    2.374818   20.063264    ( 0.0000,  0.0000,  0.0000)
 125 H     10.684962    4.626429   19.610644    ( 0.0000,  0.0000,  0.0000)
 126 H     11.887973    4.471591   18.557390    ( 0.0000,  0.0000,  0.0000)
 127 H      8.528403    4.052406   19.682668    ( 0.0000,  0.0000,  0.0000)
 128 H     12.413147    1.450565   20.060657    ( 0.0000,  0.0000,  0.0000)
 129 H     12.327645    3.153463   20.072410    ( 0.0000,  0.0000,  0.0000)
 130 H      8.595461    5.668573   19.631690    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068603    7.076288   18.541977    ( 0.0000,  0.0000,  0.0000)
 132 H     13.862649    6.818682   20.061391    ( 0.0000,  0.0000,  0.0000)
 133 H     10.727263    9.014758   19.647650    ( 0.0000,  0.0000,  0.0000)
 134 H     11.888169    8.923985   18.546976    ( 0.0000,  0.0000,  0.0000)
 135 H      8.475218    8.448762   19.676535    ( 0.0000,  0.0000,  0.0000)
 136 H      9.093056    9.343013   18.538971    ( 0.0000,  0.0000,  0.0000)
 137 H     12.403174    5.880465   20.058508    ( 0.0000,  0.0000,  0.0000)
 138 H     12.338619    7.585507   20.076529    ( 0.0000,  0.0000,  0.0000)
 139 O     15.193263    2.569824   19.553942    ( 0.0000,  0.0000,  0.0000)
 140 O     11.729307    4.488705   19.559824    ( 0.0000,  0.0000,  0.0000)
 141 O      9.065257    0.369293   19.550545    ( 0.0000,  0.0000,  0.0000)
 142 O     12.847040    2.311061   20.439337    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192944    7.021786   19.554506    ( 0.0000,  0.0000,  0.0000)
 144 O     11.748177    8.937865   19.556497    ( 0.0000,  0.0000,  0.0000)
 145 O      9.166819    4.851527   19.654090    ( 0.0000,  0.0000,  0.0000)
 146 O     12.847338    6.744861   20.440411    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:15:18  -2.36   +inf  -538.063743    4             
iter:   2  12:16:15  -2.84  -2.33  -537.421822    4             
iter:   3  12:17:12  -3.46  -2.48  -537.043956    3             
iter:   4  12:18:10  -3.81  -2.72  -536.954228    4             
iter:   5  12:19:07  -3.91  -3.03  -536.937983    3             
iter:   6  12:20:05  -4.36  -3.15  -536.941407    2             
iter:   7  12:21:02  -4.69  -3.16  -536.927172    3             
iter:   8  12:21:59  -4.60  -3.40  -536.923946    3             
iter:   9  12:22:57  -4.99  -3.63  -536.922806    2             
iter:  10  12:23:54  -5.07  -3.63  -536.923113    3             
iter:  11  12:24:51  -6.22  -3.83  -536.922020    2             
iter:  12  12:25:49  -5.58  -3.98  -536.922000    3             
iter:  13  12:26:46  -6.21  -4.05  -536.921817    2             
iter:  14  12:27:44  -6.76  -4.28  -536.921654    2             
iter:  15  12:28:41  -6.65  -4.41  -536.921588    2             
iter:  16  12:29:38  -7.41  -4.62  -536.921627    2             

Converged after 16 iterations.

Dipole moment: (94.698480, -23.672630, 0.974517) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1229.352900
Potential:     +921.520070
External:        +0.000000
XC:            -250.436816
Entropy (-ST):   -1.070508
Local:          +21.883273
--------------------------
Free energy:   -537.456880
Extrapolated:  -536.921627

Fermi level: -1.92994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01883    0.35433
  0   592     -2.00495    0.33960
  0   593     -1.90820    0.22293
  0   594     -1.89200    0.20314

  1   591     -2.07639    0.40610
  1   592     -2.01306    0.34830
  1   593     -1.98064    0.31205
  1   594     -1.96689    0.29567


No gap

Forces in eV/Ang:
  0 Cu   -0.00174   -0.00032    0.03729
  1 Cu    0.00186    0.00394    0.04896
  2 Cu    0.00249   -0.00087    0.04761
  3 Cu    0.00112    0.00086    0.04850
  4 Cu   -0.00174   -0.01823   -0.03659
  5 Cu    0.00473   -0.01413   -0.02294
  6 Cu    0.00236   -0.01412   -0.00768
  7 Cu   -0.01316   -0.02083   -0.01655
  8 Cu   -0.00279    0.00098   -0.02062
  9 Cu   -0.00746   -0.00059   -0.02906
 10 Cu   -0.00593    0.00129   -0.03114
 11 Cu    0.00138    0.00446   -0.02963
 12 Cu    0.00981    0.00338    0.00738
 13 Cu   -0.00279    0.00931   -0.00271
 14 Cu    0.00534    0.00482    0.00839
 15 Cu    0.00108    0.00205    0.00135
 16 Cu   -0.00118    0.00132    0.04834
 17 Cu   -0.00206    0.00116    0.03801
 18 Cu    0.00333    0.00119    0.03986
 19 Cu    0.00078   -0.00120    0.04497
 20 Cu   -0.01463   -0.02429   -0.02496
 21 Cu   -0.01137   -0.01737   -0.01461
 22 Cu   -0.00065   -0.01094   -0.00068
 23 Cu   -0.00554    0.00541   -0.02256
 24 Cu   -0.00001    0.00114   -0.03221
 25 Cu   -0.00198    0.00197   -0.04578
 26 Cu    0.00266    0.00226   -0.04711
 27 Cu    0.01212    0.00435    0.05851
 28 Cu    0.00145   -0.00331   -0.00122
 29 Cu   -0.00129    0.00617   -0.01589
 30 Cu    0.00207    0.00080    0.04765
 31 Cu   -0.00001    0.00068    0.03918
 32 Cu   -0.01458   -0.01006   -0.04667
 33 Cu   -0.01183   -0.01315   -0.04108
 34 Cu    0.00277    0.00651   -0.03021
 35 Cu    0.00016    0.00875   -0.02941
 36 Cu    0.00351    0.00602    0.00273
 37 Cu    0.00894    0.02224    0.02813
 38 Cu   -0.00006    0.00188    0.04666
 39 Cu    0.00125    0.00254    0.04855
 40 Cu   -0.01288   -0.01291   -0.04149
 41 Cu    0.00300   -0.01571   -0.02736
 42 Cu    0.00386   -0.01489   -0.02547
 43 Cu   -0.00293    0.00010   -0.01657
 44 Cu   -0.00476    0.00174   -0.02350
 45 Cu    0.00058    0.00674    0.00655
 46 Cu   -0.00315    0.00203   -0.00850
 47 Cu    0.00256    0.00402    0.00165
 48 H    -0.02427    0.02238    0.02066
 49 H     0.01721   -0.00827   -0.07420
 50 H    -0.08296    0.05006    0.08730
 51 H    -0.10409    0.00026   -0.00495
 52 H    -0.02004   -0.02884   -0.12560
 53 H    -0.06851   -0.00653    0.00012
 54 H    -0.03401    0.00370   -0.01481
 55 H    -0.00303   -0.00908    0.03054
 56 H     0.03444    0.03476    0.03060
 57 H    -0.03449    0.03501    0.01950
 58 H     0.12606   -0.02931    0.26921
 59 H    -0.47030   -0.12588    0.34853
 60 H    -0.13644    0.07736    0.03574
 61 H     0.04390    0.04723   -0.19371
 62 H    -0.03196   -0.01352    0.00159
 63 H    -0.03802   -0.01131   -0.02910
 64 H    -0.21781   -0.20629   -0.12593
 65 H    -0.20363    0.07473   -0.06681
 66 O    -0.06480    0.17343    0.02766
 67 O     0.10863   -0.01656    0.16254
 68 O     0.06631    0.01462    0.02666
 69 O    -0.01806   -0.04269   -0.10539
 70 O     0.59388    0.13899   -0.77769
 71 O     0.14443   -0.00946    0.23504
 72 O     0.13738   -0.04636    0.02810
 73 O     0.39332    0.18448    0.37332
 74 Cu   -0.00054    0.00155    0.04165
 75 Cu    0.00132    0.00253    0.04937
 76 Cu    0.00172    0.00245    0.04629
 77 Cu    0.00003   -0.00112    0.04578
 78 Cu   -0.01228   -0.00723   -0.00934
 79 Cu    0.00955   -0.01126   -0.04656
 80 Cu   -0.00423   -0.02963   -0.02996
 81 Cu   -0.00108   -0.01926   -0.01567
 82 Cu   -0.00006    0.00681   -0.02889
 83 Cu    0.00409   -0.00076   -0.03698
 84 Cu    0.00594    0.00959   -0.01560
 85 Cu    0.00562    0.00046   -0.01922
 86 Cu    0.00486   -0.00011   -0.01244
 87 Cu    0.00847    0.00649   -0.00919
 88 Cu   -0.01422    0.01420    0.04326
 89 Cu   -0.00303    0.01444    0.01105
 90 Cu   -0.00157    0.00010    0.04952
 91 Cu   -0.00027    0.00200    0.04062
 92 Cu    0.00256    0.00349    0.04057
 93 Cu    0.00063   -0.00159    0.04800
 94 Cu   -0.00972   -0.02536   -0.02171
 95 Cu   -0.00574   -0.01666   -0.00748
 96 Cu   -0.01248   -0.01009   -0.02480
 97 Cu    0.01195    0.00618   -0.04056
 98 Cu    0.00382    0.00117   -0.01245
 99 Cu    0.00326   -0.00245   -0.01386
100 Cu   -0.00066    0.00324   -0.01712
101 Cu    0.00520    0.00495    0.00349
102 Cu    0.00343    0.00425   -0.00480
103 Cu    0.00834    0.00666   -0.00867
104 Cu    0.00010   -0.00019    0.04727
105 Cu   -0.00086    0.00320    0.04087
106 Cu   -0.01378   -0.01027   -0.02386
107 Cu   -0.00539    0.00199   -0.02563
108 Cu    0.00712   -0.00236   -0.01704
109 Cu    0.00317    0.00061   -0.01889
110 Cu    0.01066    0.01315   -0.02672
111 Cu    0.00097    0.00522    0.00352
112 Cu    0.00105    0.00182    0.04357
113 Cu    0.00288    0.00006    0.04637
114 Cu   -0.00968   -0.03292   -0.02861
115 Cu    0.00824   -0.01876   -0.03124
116 Cu   -0.00246   -0.01818   -0.00215
117 Cu    0.00176    0.00259   -0.05445
118 Cu    0.00339    0.00063   -0.02667
119 Cu    0.00937    0.01018    0.00332
120 Cu   -0.01169   -0.02301    0.01842
121 Cu    0.00026    0.00489    0.02023
122 H     0.13664   -0.13665    0.03169
123 H     0.00109    0.01219    0.02603
124 H    -0.09417    0.04284    0.03143
125 H    -0.03501   -0.01197    0.08048
126 H     0.04467    0.00129    0.03251
127 H     0.64498    0.77519   -0.01086
128 H    -0.04214    0.03504    0.01412
129 H    -0.02436   -0.01577    0.02683
130 H    -0.29739    0.37312    0.04257
131 H     0.00003    0.01204    0.02728
132 H    -0.12156   -0.01904    0.05028
133 H    -0.04400   -0.03029    0.02824
134 H    -0.00902    0.00184   -0.00545
135 H    -0.09760   -0.23408    0.09160
136 H     0.00627   -0.00932    0.00777
137 H    -0.01305    0.03283    0.02098
138 H    -0.00483   -0.07604    0.02640
139 O    -0.03062   -0.05909   -0.01510
140 O    -0.02315    0.04072   -0.14316
141 O     0.06262    0.27508   -0.09001
142 O     0.06347    0.02473   -0.05496
143 O    -0.03154   -0.05808   -0.02025
144 O     0.05848   -0.00068    0.01560
145 O    -0.15193   -1.32142   -0.03707
146 O     0.08952    0.00861   -0.09144

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        O         H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157440    1.457985   14.193880    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439958    3.679390   14.193965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727278    1.461234   14.202142    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012511    3.678925   14.200808    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283517    4.399331   16.315582    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007152    2.179595   16.319473    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714850    4.405212   16.281990    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431018    2.175706   16.312135    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726722    5.912495   14.201896    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013340    8.132033   14.203701    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290964    5.903800   14.202842    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577361    8.138835   14.192901    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572304    6.634723   16.263560    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286397    8.855903   16.318749    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004513    6.630896   16.320015    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293014    1.452939   14.200677    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580525    3.685639   14.202687    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145914    4.403922   16.287094    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576541    2.173952   16.281488    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157607    5.910219   14.193754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439705    8.131161   14.193606    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715223    8.857614   16.281145    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430861    6.627952   16.313445    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145758    8.855972   16.287474    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353053    1.726557   19.655879    ( 0.0000,  0.0000,  0.0000)
  49 H      7.360675    2.629885   18.546569    ( 0.0000,  0.0000,  0.0000)
  50 H      6.156004    2.367492   20.065720    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037071    4.552793   19.647945    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176442    4.460639   18.539902    ( 0.0000,  0.0000,  0.0000)
  53 H      0.795843    4.011025   19.685347    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382172    4.893894   18.524234    ( 0.0000,  0.0000,  0.0000)
  55 H      4.703657    1.444042   20.054417    ( 0.0000,  0.0000,  0.0000)
  56 H      4.632267    3.136917   20.071205    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355018    6.179009   19.657031    ( 0.0000,  0.0000,  0.0000)
  58 H      7.342745    7.074750   18.589993    ( 0.0000,  0.0000,  0.0000)
  59 H      6.596394    6.925538   19.975887    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035693    9.042214   19.640204    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174465    8.937854   18.540282    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794060    8.460925   19.686570    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381813    9.344988   18.525505    ( 0.0000,  0.0000,  0.0000)
  64 H      4.741425    5.937395   20.094956    ( 0.0000,  0.0000,  0.0000)
  65 H      4.664134    7.532122   20.117275    ( 0.0000,  0.0000,  0.0000)
  66 O      7.478029    2.562453   19.551031    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035340    4.433228   19.539801    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325196    0.404389   19.541640    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148003    2.301687   20.447883    ( 0.0000,  0.0000,  0.0000)
  70 O      7.539235    7.042971   19.573244    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040260    9.006027   19.537599    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322760    4.860451   19.540440    ( 0.0000,  0.0000,  0.0000)
  73 O      5.157115    6.749322   20.491246    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.869892    1.458091   14.190048    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150044    3.681022   14.203016    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.440360    1.459695   14.200333    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.728401    3.678066   14.200023    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.000921    4.399782   16.331630    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.718983    2.178441   16.326445    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.439939    4.404053   16.272798    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146145    2.171685   16.305441    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440831    5.912572   14.202398    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726353    8.132361   14.203219    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005542    5.904442   14.204565    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288372    8.136257   14.196050    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287757    6.630371   16.293692    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999199    8.851825   16.331830    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720136    6.631569   16.326568    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005308    1.452173   14.205069    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288478    3.684297   14.196077    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.858647    4.402864   16.309778    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287925    2.178056   16.294203    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871196    5.906399   14.203265    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153863    8.134295   14.190165    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.431663    8.858902   16.290700    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.151567    6.638855   16.295714    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.859276    8.857752   16.276269    ( 0.0000,  0.0000,  0.0000)
 122 H      8.061904    1.731796   19.659545    ( 0.0000,  0.0000,  0.0000)
 123 H     15.066976    2.626228   18.539789    ( 0.0000,  0.0000,  0.0000)
 124 H     13.865106    2.373409   20.060435    ( 0.0000,  0.0000,  0.0000)
 125 H     10.695751    4.610688   19.619827    ( 0.0000,  0.0000,  0.0000)
 126 H     11.889122    4.471802   18.553052    ( 0.0000,  0.0000,  0.0000)
 127 H      8.518490    4.070922   19.682605    ( 0.0000,  0.0000,  0.0000)
 128 H     12.415502    1.448840   20.058123    ( 0.0000,  0.0000,  0.0000)
 129 H     12.334266    3.149376   20.071369    ( 0.0000,  0.0000,  0.0000)
 130 H      8.572523    5.671257   19.638296    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067426    7.077464   18.540162    ( 0.0000,  0.0000,  0.0000)
 132 H     13.865469    6.820685   20.059557    ( 0.0000,  0.0000,  0.0000)
 133 H     10.731043    9.015836   19.647630    ( 0.0000,  0.0000,  0.0000)
 134 H     11.889472    8.923988   18.543678    ( 0.0000,  0.0000,  0.0000)
 135 H      8.482198    8.449106   19.678775    ( 0.0000,  0.0000,  0.0000)
 136 H      9.094118    9.344265   18.534596    ( 0.0000,  0.0000,  0.0000)
 137 H     12.407596    5.885519   20.057315    ( 0.0000,  0.0000,  0.0000)
 138 H     12.341692    7.586726   20.074551    ( 0.0000,  0.0000,  0.0000)
 139 O     15.190581    2.568997   19.552675    ( 0.0000,  0.0000,  0.0000)
 140 O     11.736579    4.485636   19.555401    ( 0.0000,  0.0000,  0.0000)
 141 O      9.065729    0.376818   19.546274    ( 0.0000,  0.0000,  0.0000)
 142 O     12.851189    2.307673   20.438439    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190408    7.020862   19.552983    ( 0.0000,  0.0000,  0.0000)
 144 O     11.751992    8.937409   19.554149    ( 0.0000,  0.0000,  0.0000)
 145 O      9.152910    4.849456   19.623977    ( 0.0000,  0.0000,  0.0000)
 146 O     12.851172    6.747578   20.439316    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:31:14  -3.03   +inf  -537.245979    4             
iter:   2  12:32:11  -3.39  -2.62  -537.080204    4             
iter:   3  12:33:09  -4.04  -2.76  -536.968091    3             
iter:   4  12:34:06  -4.44  -3.06  -536.947673    3             
iter:   5  12:35:03  -4.56  -3.37  -536.942896    3             
iter:   6  12:36:00  -4.98  -3.41  -536.942852    3             
iter:   7  12:36:58  -5.50  -3.46  -536.940048    3             
iter:   8  12:37:55  -5.28  -3.68  -536.939664    3             
iter:   9  12:38:52  -5.58  -3.98  -536.940525    3             
iter:  10  12:39:50  -5.82  -3.84  -536.939325    3             
iter:  11  12:40:47  -6.67  -4.23  -536.939419    2             
iter:  12  12:41:44  -6.61  -4.31  -536.939166    3             
iter:  13  12:42:42  -6.67  -4.35  -536.939211    2             
iter:  14  12:43:39  -7.23  -4.58  -536.939221    1             
iter:  15  12:44:36  -7.49  -4.75  -536.939205    2             

Converged after 15 iterations.

Dipole moment: (94.667564, -22.176226, 0.985105) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.252634
Potential:     +923.093383
External:        +0.000000
XC:            -250.103478
Entropy (-ST):   -1.070570
Local:          +21.858809
--------------------------
Free energy:   -537.474491
Extrapolated:  -536.939205

Fermi level: -1.92736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01527    0.35332
  0   592     -2.00375    0.34110
  0   593     -1.90657    0.22411
  0   594     -1.88774    0.20111

  1   591     -2.07508    0.40708
  1   592     -2.00967    0.34744
  1   593     -1.97613    0.30978
  1   594     -1.96442    0.29580


No gap

Forces in eV/Ang:
  0 Cu   -0.00149   -0.00053    0.03557
  1 Cu    0.00185    0.00407    0.04784
  2 Cu    0.00239   -0.00080    0.04498
  3 Cu    0.00117    0.00125    0.04628
  4 Cu    0.00051   -0.01751   -0.02738
  5 Cu    0.00630   -0.01458   -0.01659
  6 Cu   -0.00058   -0.01674    0.00020
  7 Cu   -0.01060   -0.02093   -0.00643
  8 Cu   -0.00133    0.00180   -0.01304
  9 Cu   -0.00565    0.00006   -0.02018
 10 Cu   -0.00309    0.00257   -0.02063
 11 Cu   -0.00034    0.00161   -0.02567
 12 Cu    0.00388    0.00392   -0.01643
 13 Cu   -0.00314    0.00618   -0.02445
 14 Cu   -0.00283    0.00446   -0.01551
 15 Cu   -0.00196    0.00309   -0.01419
 16 Cu   -0.00176    0.00134    0.04726
 17 Cu   -0.00216    0.00163    0.03715
 18 Cu    0.00324    0.00136    0.03832
 19 Cu    0.00065   -0.00114    0.04436
 20 Cu   -0.01323   -0.02451   -0.01312
 21 Cu   -0.00869   -0.01695   -0.00219
 22 Cu   -0.00373   -0.01003    0.00276
 23 Cu   -0.00456    0.00466   -0.01939
 24 Cu   -0.00016    0.00277   -0.02550
 25 Cu   -0.00481    0.00215   -0.04063
 26 Cu    0.00252    0.00558   -0.03925
 27 Cu    0.00302    0.00842    0.00239
 28 Cu   -0.00148    0.00210   -0.02321
 29 Cu   -0.00536    0.00739   -0.01818
 30 Cu    0.00207    0.00081    0.04705
 31 Cu   -0.00018    0.00032    0.03796
 32 Cu   -0.01458   -0.01141   -0.03183
 33 Cu   -0.01076   -0.01222   -0.03496
 34 Cu    0.00051    0.00560   -0.02650
 35 Cu    0.00295    0.00646   -0.01866
 36 Cu    0.00199    0.00413   -0.00729
 37 Cu    0.00623    0.01066   -0.00583
 38 Cu   -0.00018    0.00206    0.04395
 39 Cu    0.00150    0.00213    0.04651
 40 Cu   -0.01154   -0.01329   -0.03496
 41 Cu    0.00452   -0.01626   -0.01884
 42 Cu    0.00540   -0.01491   -0.01843
 43 Cu   -0.00184    0.00057   -0.01221
 44 Cu   -0.00321    0.00177   -0.01791
 45 Cu   -0.00344    0.00383   -0.01605
 46 Cu   -0.00258    0.00405   -0.01180
 47 Cu    0.00076    0.00374   -0.00697
 48 H    -0.01342    0.01594    0.00993
 49 H     0.01801   -0.00564   -0.03419
 50 H    -0.06553    0.02237    0.06855
 51 H    -0.07730   -0.01870    0.00053
 52 H    -0.01941   -0.03629   -0.07383
 53 H    -0.05101   -0.00413    0.00237
 54 H    -0.02763    0.00307   -0.00211
 55 H    -0.01118   -0.00624    0.01810
 56 H     0.01617    0.00994    0.02136
 57 H    -0.01964    0.02616    0.01007
 58 H     0.07793   -0.00501    0.00665
 59 H    -0.31459   -0.07383    0.25959
 60 H    -0.08564    0.08663    0.01490
 61 H     0.01700    0.05376   -0.10061
 62 H    -0.02951   -0.00626    0.00253
 63 H    -0.03114   -0.00707   -0.00549
 64 H    -0.10831   -0.14911   -0.03114
 65 H    -0.12966    0.09231   -0.00614
 66 O     0.00608    0.09211    0.01324
 67 O     0.07224   -0.03042    0.08791
 68 O     0.01040    0.01164    0.00859
 69 O     0.00768   -0.00968   -0.04744
 70 O     0.47272    0.05206   -0.34755
 71 O     0.09184    0.04993    0.10920
 72 O     0.04609   -0.00946    0.01331
 73 O     0.24144    0.05330    0.27523
 74 Cu   -0.00049    0.00153    0.03982
 75 Cu    0.00138    0.00266    0.04697
 76 Cu    0.00183    0.00249    0.04530
 77 Cu    0.00041   -0.00142    0.04402
 78 Cu   -0.00975   -0.00907   -0.00435
 79 Cu    0.00772   -0.01279   -0.03179
 80 Cu   -0.00710   -0.02809   -0.02194
 81 Cu   -0.00326   -0.01942   -0.00808
 82 Cu    0.00188    0.00444   -0.02677
 83 Cu    0.00060    0.00036   -0.02094
 84 Cu    0.00513    0.00548   -0.01418
 85 Cu    0.00735   -0.00138   -0.01950
 86 Cu    0.00748    0.00140   -0.01334
 87 Cu    0.00829    0.00232   -0.01095
 88 Cu    0.00121    0.00890   -0.00119
 89 Cu    0.00311    0.00659   -0.01042
 90 Cu   -0.00150    0.00027    0.04709
 91 Cu   -0.00062    0.00154    0.03794
 92 Cu    0.00326    0.00352    0.03859
 93 Cu    0.00070   -0.00163    0.04571
 94 Cu   -0.01091   -0.02554   -0.01538
 95 Cu   -0.00743   -0.01693    0.00128
 96 Cu   -0.01285   -0.00995   -0.01985
 97 Cu    0.01035    0.00677   -0.03055
 98 Cu    0.00311    0.00240   -0.00958
 99 Cu    0.00231   -0.00003   -0.01082
100 Cu   -0.00162    0.00250   -0.01165
101 Cu    0.00283    0.00461   -0.00545
102 Cu    0.00248    0.00389   -0.00816
103 Cu    0.01019    0.00835   -0.01222
104 Cu   -0.00016   -0.00021    0.04433
105 Cu   -0.00113    0.00358    0.03819
106 Cu   -0.01433   -0.01024   -0.01918
107 Cu   -0.00628   -0.00214   -0.02000
108 Cu    0.00373   -0.00138   -0.01126
109 Cu    0.00247    0.00119   -0.01276
110 Cu    0.00885    0.00685   -0.01044
111 Cu    0.00138    0.00302   -0.00521
112 Cu    0.00120    0.00182    0.04262
113 Cu    0.00324    0.00058    0.04495
114 Cu   -0.01040   -0.02885   -0.02062
115 Cu    0.00552   -0.01841   -0.02036
116 Cu   -0.00171   -0.01677    0.00111
117 Cu    0.00423    0.00047   -0.03222
118 Cu    0.00430    0.00468   -0.02430
119 Cu    0.01124    0.00909   -0.01066
120 Cu    0.00288   -0.00195   -0.02080
121 Cu    0.00335    0.00639   -0.01388
122 H     0.07385   -0.05564    0.02210
123 H     0.00371    0.00566    0.01842
124 H    -0.06899    0.03062    0.02814
125 H    -0.02980    0.02722    0.02322
126 H     0.03277   -0.00071   -0.02379
127 H     0.32045    0.25753   -0.01033
128 H    -0.03392    0.02648    0.01420
129 H    -0.03298   -0.00137    0.01710
130 H    -0.06398    0.18059    0.02705
131 H     0.00342    0.00500    0.02068
132 H    -0.08269   -0.01651    0.03663
133 H    -0.03097   -0.02158    0.01605
134 H    -0.00817    0.00133    0.00153
135 H    -0.07129   -0.13548    0.05025
136 H     0.00146   -0.00859   -0.00849
137 H    -0.01724    0.01148    0.01631
138 H    -0.01077   -0.05104    0.02129
139 O    -0.01091   -0.03587   -0.00654
140 O    -0.02918    0.04649   -0.01991
141 O     0.02872    0.14733   -0.02427
142 O     0.04089    0.01917   -0.02673
143 O    -0.00960   -0.03683   -0.00879
144 O     0.02760    0.00037    0.01559
145 O     0.03618   -0.52022   -0.02749
146 O     0.05329    0.00079   -0.04854

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157442    1.459079   14.188759    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437430    3.680212   14.186294    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726165    1.463677   14.195182    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011265    3.679011   14.189121    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281108    4.402311   16.287887    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006727    2.182073   16.299578    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710573    4.407507   16.258083    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429879    2.178012   16.299095    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724711    5.914955   14.193927    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012516    8.133360   14.195344    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.285936    5.904478   14.188285    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578000    8.143628   14.178230    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.568142    6.641187   16.221072    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284519    8.862072   16.291793    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001102    6.633798   16.302964    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291546    1.456290   14.187930    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585250    3.689275   14.203477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145605    4.405906   16.276355    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578136    2.171727   16.256918    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157691    5.911602   14.188331    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437660    8.131896   14.185641    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.711816    8.858873   16.257934    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429661    6.631248   16.302622    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144966    8.857353   16.276428    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357528    1.725230   19.655611    ( 0.0000,  0.0000,  0.0000)
  49 H      7.370866    2.629094   18.551647    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136125    2.361275   20.089180    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024888    4.528700   19.651602    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166825    4.435675   18.533154    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780096    4.009149   19.688886    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372258    4.894541   18.529596    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696182    1.447591   20.058904    ( 0.0000,  0.0000,  0.0000)
  56 H      4.626834    3.131262   20.074500    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360631    6.179052   19.658180    ( 0.0000,  0.0000,  0.0000)
  58 H      7.383161    7.078932   18.587616    ( 0.0000,  0.0000,  0.0000)
  59 H      6.612541    6.931914   19.997827    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026167    9.095845   19.633095    ( 0.0000,  0.0000,  0.0000)
  61 H      4.167596    8.969268   18.532174    ( 0.0000,  0.0000,  0.0000)
  62 H      0.777340    8.457004   19.690292    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369986    9.343643   18.531518    ( 0.0000,  0.0000,  0.0000)
  64 H      4.763886    5.903944   20.142659    ( 0.0000,  0.0000,  0.0000)
  65 H      4.673711    7.540929   20.177611    ( 0.0000,  0.0000,  0.0000)
  66 O      7.498383    2.577533   19.555302    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035955    4.409404   19.543400    ( 0.0000,  0.0000,  0.0000)
  68 O      1.307521    0.407475   19.545016    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146187    2.302514   20.463062    ( 0.0000,  0.0000,  0.0000)
  70 O      7.612495    7.026518   19.545799    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046429    9.059568   19.540606    ( 0.0000,  0.0000,  0.0000)
  72 O      1.300697    4.868854   19.543828    ( 0.0000,  0.0000,  0.0000)
  73 O      5.189291    6.740009   20.562521    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872468    1.460599   14.176676    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147443    3.683393   14.204801    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443437    1.461421   14.191868    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733936    3.676437   14.188384    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006250    4.401995   16.321320    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.722254    2.178696   16.316673    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.451484    4.405662   16.239915    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150655    2.170506   16.285649    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445602    5.915278   14.191969    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728971    8.134196   14.197483    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006361    5.906027   14.199195    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288264    8.137524   14.190998    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.288303    6.632062   16.281926    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.001031    8.853960   16.322441    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725496    6.635380   16.316571    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006125    1.452816   14.200633    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289271    3.685449   14.191418    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.861752    4.404277   16.322947    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.288549    2.178572   16.283066    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875527    5.902517   14.203704    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.157080    8.139281   14.176275    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437323    8.863303   16.277738    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.161596    6.652323   16.262628    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.862036    8.862067   16.250223    ( 0.0000,  0.0000,  0.0000)
 122 H      8.074776    1.733754   19.667420    ( 0.0000,  0.0000,  0.0000)
 123 H     15.071258    2.624189   18.546630    ( 0.0000,  0.0000,  0.0000)
 124 H     13.847183    2.380913   20.072212    ( 0.0000,  0.0000,  0.0000)
 125 H     10.658308    4.663259   19.593171    ( 0.0000,  0.0000,  0.0000)
 126 H     11.888584    4.471077   18.565981    ( 0.0000,  0.0000,  0.0000)
 127 H      8.579395    4.035021   19.682305    ( 0.0000,  0.0000,  0.0000)
 128 H     12.404647    1.456939   20.067588    ( 0.0000,  0.0000,  0.0000)
 129 H     12.310000    3.162135   20.076473    ( 0.0000,  0.0000,  0.0000)
 130 H      8.638485    5.680847   19.620116    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071547    7.074208   18.548280    ( 0.0000,  0.0000,  0.0000)
 132 H     13.848283    6.812655   20.069037    ( 0.0000,  0.0000,  0.0000)
 133 H     10.715530    9.010272   19.649371    ( 0.0000,  0.0000,  0.0000)
 134 H     11.884464    8.924120   18.554611    ( 0.0000,  0.0000,  0.0000)
 135 H      8.452777    8.434185   19.676887    ( 0.0000,  0.0000,  0.0000)
 136 H      9.090867    9.339397   18.549026    ( 0.0000,  0.0000,  0.0000)
 137 H     12.391816    5.870582   20.062743    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330870    7.577738   20.082977    ( 0.0000,  0.0000,  0.0000)
 139 O     15.197752    2.568350   19.555693    ( 0.0000,  0.0000,  0.0000)
 140 O     11.711024    4.500026   19.565477    ( 0.0000,  0.0000,  0.0000)
 141 O      9.067315    0.368021   19.555651    ( 0.0000,  0.0000,  0.0000)
 142 O     12.841950    2.320475   20.438548    ( 0.0000,  0.0000,  0.0000)
 143 O     15.197171    7.020520   19.556528    ( 0.0000,  0.0000,  0.0000)
 144 O     11.743134    8.938858   19.562733    ( 0.0000,  0.0000,  0.0000)
 145 O      9.203573    4.807274   19.716018    ( 0.0000,  0.0000,  0.0000)
 146 O     12.844299    6.739139   20.437932    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:46:12  -1.76   +inf  -543.700472    36            
iter:   2  12:47:09  -1.99  -1.95  -540.472411    36            
iter:   3  12:48:06  -2.66  -2.08  -537.414358    4             
iter:   4  12:49:04  -3.20  -2.45  -537.027054    4             
iter:   5  12:50:01  -3.42  -2.78  -536.946446    4             
iter:   6  12:50:58  -3.71  -2.83  -536.935185    3             
iter:   7  12:51:56  -4.16  -2.91  -536.892215    3             
iter:   8  12:52:53  -4.27  -3.15  -536.883987    3             
iter:   9  12:53:50  -4.58  -3.35  -536.884481    3             
iter:  10  12:54:48  -4.52  -3.29  -536.880048    3             
iter:  11  12:55:45  -5.62  -3.56  -536.878410    2             
iter:  12  12:56:43  -5.24  -3.68  -536.879045    3             
iter:  13  12:57:40  -5.41  -3.68  -536.878026    2             
iter:  14  12:58:37  -5.84  -3.94  -536.877429    3             
iter:  15  12:59:35  -6.13  -4.08  -536.877311    2             
iter:  16  13:00:32  -6.30  -4.22  -536.877254    2             
iter:  17  13:01:29  -6.79  -4.42  -536.877306    2             
iter:  18  13:02:26  -6.87  -4.55  -536.877203    2             
iter:  19  13:03:24  -6.84  -4.66  -536.877233    2             
iter:  20  13:04:21  -8.22  -4.83  -536.877238    2             

Converged after 20 iterations.

Dipole moment: (94.626342, -26.262017, 1.002964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1233.415973
Potential:     +924.415390
External:        +0.000000
XC:            -249.245039
Entropy (-ST):   -1.070008
Local:          +21.903388
--------------------------
Free energy:   -537.412242
Extrapolated:  -536.877238

Fermi level: -1.91720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.00778    0.35607
  0   592     -1.98964    0.33679
  0   593     -1.89312    0.22005
  0   594     -1.88392    0.20877

  1   591     -2.06138    0.40436
  1   592     -2.00154    0.34958
  1   593     -1.97347    0.31854
  1   594     -1.95163    0.29261


No gap

Forces in eV/Ang:
  0 Cu   -0.00160   -0.00058    0.03379
  1 Cu    0.00201    0.00440    0.04466
  2 Cu    0.00221   -0.00113    0.04372
  3 Cu    0.00090    0.00129    0.04454
  4 Cu   -0.00449   -0.01866   -0.06284
  5 Cu    0.00353   -0.01316   -0.04285
  6 Cu    0.01026   -0.00752   -0.02861
  7 Cu   -0.01625   -0.02081   -0.04261
  8 Cu   -0.00416   -0.00073   -0.01880
  9 Cu   -0.00550   -0.00073   -0.02778
 10 Cu   -0.00878   -0.00122   -0.03673
 11 Cu    0.00217    0.00899   -0.02395
 12 Cu    0.01467    0.00846    0.05659
 13 Cu   -0.00785    0.01120    0.02240
 14 Cu    0.02081    0.00630    0.07505
 15 Cu    0.00392    0.00156    0.02159
 16 Cu   -0.00088    0.00116    0.04433
 17 Cu   -0.00183    0.00085    0.03412
 18 Cu    0.00325    0.00116    0.03565
 19 Cu    0.00037   -0.00156    0.03879
 20 Cu   -0.01770   -0.02354   -0.06009
 21 Cu   -0.01758   -0.01794   -0.04881
 22 Cu    0.00643   -0.01309   -0.01365
 23 Cu   -0.00875    0.00311   -0.02339
 24 Cu   -0.00174    0.00172   -0.04041
 25 Cu    0.00861    0.00405   -0.04116
 26 Cu    0.00492   -0.00505   -0.04237
 27 Cu    0.02563   -0.00885    0.14049
 28 Cu    0.00119   -0.01407    0.03411
 29 Cu    0.00185    0.00609   -0.00611
 30 Cu    0.00225    0.00040    0.04252
 31 Cu    0.00020    0.00135    0.03511
 32 Cu   -0.01529   -0.00668   -0.08408
 33 Cu   -0.01417   -0.01412   -0.06154
 34 Cu    0.00871    0.01030   -0.02081
 35 Cu   -0.00888    0.00815   -0.05376
 36 Cu    0.00969    0.00724    0.02611
 37 Cu    0.00950    0.03933    0.07379
 38 Cu   -0.00033    0.00158    0.04300
 39 Cu    0.00123    0.00210    0.04488
 40 Cu   -0.01541   -0.01417   -0.06100
 41 Cu    0.00236   -0.01546   -0.05188
 42 Cu    0.00189   -0.01447   -0.04655
 43 Cu   -0.00518   -0.00148   -0.01285
 44 Cu   -0.00506    0.00248   -0.02001
 45 Cu    0.01235    0.00991    0.07876
 46 Cu   -0.00139   -0.00150    0.00791
 47 Cu    0.00713    0.00628    0.02505
 48 H    -0.00289   -0.02254    0.03704
 49 H     0.02705    0.00121    0.00902
 50 H     0.14073    0.10716   -0.00996
 51 H     0.32589   -0.02529   -0.02307
 52 H    -0.02204   -0.03215    0.17749
 53 H    -0.00035    0.11679   -0.02335
 54 H    -0.03974    0.01406   -0.04596
 55 H     0.00186   -0.08899    0.00119
 56 H     0.06272    0.09915    0.03107
 57 H    -0.00439   -0.01719    0.03214
 58 H    -0.04963   -0.00335   -0.68412
 59 H     0.98641   -0.08121   -0.33061
 60 H     0.35407    0.03207    0.06407
 61 H     0.06225    0.09288    0.22611
 62 H     0.05046    0.08623   -0.01306
 63 H    -0.04618   -0.00661   -0.08887
 64 H     0.33787    0.77952    0.35351
 65 H     0.38130   -0.71359    0.31506
 66 O     0.07509   -0.21609   -0.03377
 67 O    -0.36262    0.18663   -0.12306
 68 O     0.10839   -0.13714    0.06326
 69 O    -0.20296   -0.03309    0.01359
 70 O    -0.88424   -0.08538    1.10779
 71 O    -0.41201   -0.18953   -0.17961
 72 O     0.21638   -0.27155    0.06101
 73 O    -0.58214    0.13080   -0.40481
 74 Cu   -0.00062    0.00159    0.03669
 75 Cu    0.00130    0.00281    0.04479
 76 Cu    0.00179    0.00215    0.04092
 77 Cu   -0.00004   -0.00061    0.04187
 78 Cu   -0.01869   -0.00345   -0.02531
 79 Cu    0.01338   -0.00786   -0.08135
 80 Cu    0.00115   -0.03234   -0.05235
 81 Cu    0.00138   -0.01900   -0.03380
 82 Cu   -0.00310    0.01099   -0.01679
 83 Cu    0.01610   -0.00314   -0.06736
 84 Cu    0.00383    0.01401   -0.00723
 85 Cu   -0.00302    0.00636   -0.00474
 86 Cu   -0.00190   -0.00273   -0.00225
 87 Cu    0.00965    0.01553   -0.00205
 88 Cu   -0.03922    0.02258    0.12586
 89 Cu   -0.00834    0.02989    0.04258
 90 Cu   -0.00160   -0.00000    0.04523
 91 Cu   -0.00034    0.00157    0.03660
 92 Cu    0.00254    0.00352    0.03677
 93 Cu    0.00075   -0.00223    0.04389
 94 Cu   -0.00917   -0.02619   -0.03812
 95 Cu   -0.00135   -0.01633   -0.03352
 96 Cu   -0.01247   -0.01049   -0.03947
 97 Cu    0.01197    0.00226   -0.04538
 98 Cu    0.00213    0.00016   -0.00918
 99 Cu    0.00610   -0.00646   -0.01094
100 Cu    0.00025    0.00143   -0.01416
101 Cu    0.01110    0.00622    0.02746
102 Cu    0.00730    0.00482    0.01073
103 Cu    0.00424    0.00402   -0.00125
104 Cu    0.00004   -0.00021    0.04387
105 Cu   -0.00098    0.00354    0.03696
106 Cu   -0.01351   -0.01019   -0.03913
107 Cu   -0.00488    0.01270   -0.03953
108 Cu    0.01116   -0.00435   -0.01746
109 Cu    0.00497   -0.00153   -0.01877
110 Cu    0.01139    0.02255   -0.08102
111 Cu    0.00478    0.00870    0.02612
112 Cu    0.00078    0.00145    0.04031
113 Cu    0.00279   -0.00048    0.04251
114 Cu   -0.00859   -0.04188   -0.05301
115 Cu    0.01388   -0.01842   -0.05990
116 Cu   -0.00541   -0.02172   -0.01434
117 Cu   -0.00366    0.01269   -0.09360
118 Cu    0.00274   -0.00527   -0.01300
119 Cu    0.00448    0.00798    0.01968
120 Cu   -0.03337   -0.05818    0.07879
121 Cu   -0.00459   -0.00203    0.05153
122 H    -0.03109    0.15543   -0.01616
123 H    -0.01364    0.01783   -0.05074
124 H     0.02073    0.05569   -0.05062
125 H    -0.16592   -0.22201    0.18311
126 H     0.04569    0.01961    0.10799
127 H    -0.11070   -0.08390    0.00303
128 H    -0.01171    0.03098    0.00563
129 H     0.03289   -0.00753    0.03648
130 H     0.39350   -0.97376    0.15064
131 H    -0.01571    0.02049   -0.06954
132 H     0.01313   -0.00724   -0.03145
133 H     0.08151   -0.01806    0.03082
134 H     0.00312    0.00428   -0.01849
135 H     0.32718    0.17105   -0.00854
136 H     0.02332    0.02301   -0.14132
137 H     0.01382   -0.00060   -0.00887
138 H     0.01069   -0.00419   -0.01049
139 O    -0.06199    0.03963    0.03964
140 O     0.23440    0.05938   -0.31078
141 O    -0.33015   -0.17181    0.09920
142 O    -0.19316    0.00492    0.00717
143 O    -0.04618    0.05360    0.04858
144 O    -0.05557    0.00156    0.02522
145 O    -0.26244    1.21040    0.20376
146 O    -0.10399   -0.04261    0.05473

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157441    1.458350   14.192170    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439114    3.679664   14.191403    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726906    1.462050   14.199817    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012095    3.678954   14.196905    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282713    4.400326   16.306332    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007010    2.180423   16.312829    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713422    4.405978   16.274005    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430637    2.176476   16.307780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726050    5.913317   14.199234    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013065    8.132476   14.200910    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289284    5.904027   14.197980    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577574    8.140436   14.188001    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.570914    6.636882   16.249370    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285770    8.857964   16.309746    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003374    6.631865   16.314320    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292524    1.454058   14.196420    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582103    3.686853   14.202951    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145811    4.404585   16.283507    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577074    2.173209   16.273282    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157635    5.910681   14.191942    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439022    8.131407   14.190945    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714085    8.858035   16.273393    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430460    6.629053   16.309830    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145494    8.856433   16.283785    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354547    1.726114   19.655790    ( 0.0000,  0.0000,  0.0000)
  49 H      7.364079    2.629621   18.548265    ( 0.0000,  0.0000,  0.0000)
  50 H      6.149364    2.365416   20.073555    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033002    4.544747   19.649167    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173230    4.452301   18.537648    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790584    4.010399   19.686529    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378861    4.894110   18.526025    ( 0.0000,  0.0000,  0.0000)
  55 H      4.701160    1.445228   20.055916    ( 0.0000,  0.0000,  0.0000)
  56 H      4.630452    3.135029   20.072305    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356892    6.179023   19.657415    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356243    7.076147   18.589199    ( 0.0000,  0.0000,  0.0000)
  59 H      6.601787    6.927667   19.983215    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032511    9.060126   19.637830    ( 0.0000,  0.0000,  0.0000)
  61 H      4.172171    8.948345   18.537574    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788476    8.459616   19.687813    ( 0.0000,  0.0000,  0.0000)
  63 H      1.377863    9.344539   18.527513    ( 0.0000,  0.0000,  0.0000)
  64 H      4.748927    5.926223   20.110888    ( 0.0000,  0.0000,  0.0000)
  65 H      4.667332    7.535063   20.137426    ( 0.0000,  0.0000,  0.0000)
  66 O      7.484827    2.567490   19.552457    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035545    4.425271   19.541003    ( 0.0000,  0.0000,  0.0000)
  68 O      1.319293    0.405420   19.542768    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147397    2.301963   20.452952    ( 0.0000,  0.0000,  0.0000)
  70 O      7.563703    7.037476   19.564078    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042321    9.023909   19.538603    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315391    4.863258   19.541572    ( 0.0000,  0.0000,  0.0000)
  73 O      5.167861    6.746212   20.515050    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.870752    1.458928   14.185582    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149176    3.681814   14.203612    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.441388    1.460272   14.197506    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.730250    3.677522   14.196136    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.002701    4.400521   16.328186    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.720076    2.178526   16.323181    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443795    4.404590   16.261815    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.147651    2.171291   16.298831    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442425    5.913476   14.198915    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727228    8.132974   14.201303    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005815    5.904972   14.202771    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288336    8.136680   14.194363    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287939    6.630936   16.289762    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999811    8.852538   16.328694    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721926    6.632841   16.323229    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005581    1.452388   14.203588    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.288743    3.684682   14.194521    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.859684    4.403336   16.314176    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.288133    2.178228   16.290484    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.872642    5.905103   14.203411    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.154938    8.135961   14.185526    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.433553    8.860372   16.286371    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154916    6.643353   16.284664    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.860198    8.859193   16.267570    ( 0.0000,  0.0000,  0.0000)
 122 H      8.066203    1.732450   19.662175    ( 0.0000,  0.0000,  0.0000)
 123 H     15.068406    2.625547   18.542074    ( 0.0000,  0.0000,  0.0000)
 124 H     13.859120    2.375915   20.064368    ( 0.0000,  0.0000,  0.0000)
 125 H     10.683246    4.628246   19.610924    ( 0.0000,  0.0000,  0.0000)
 126 H     11.888942    4.471560   18.557370    ( 0.0000,  0.0000,  0.0000)
 127 H      8.538831    4.058932   19.682505    ( 0.0000,  0.0000,  0.0000)
 128 H     12.411877    1.451545   20.061284    ( 0.0000,  0.0000,  0.0000)
 129 H     12.326162    3.153638   20.073074    ( 0.0000,  0.0000,  0.0000)
 130 H      8.594553    5.674460   19.632224    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068802    7.076377   18.542873    ( 0.0000,  0.0000,  0.0000)
 132 H     13.859729    6.818003   20.062723    ( 0.0000,  0.0000,  0.0000)
 133 H     10.725862    9.013978   19.648212    ( 0.0000,  0.0000,  0.0000)
 134 H     11.887799    8.924032   18.547330    ( 0.0000,  0.0000,  0.0000)
 135 H      8.472372    8.444123   19.678144    ( 0.0000,  0.0000,  0.0000)
 136 H      9.093032    9.342639   18.539415    ( 0.0000,  0.0000,  0.0000)
 137 H     12.402326    5.880531   20.059128    ( 0.0000,  0.0000,  0.0000)
 138 H     12.338078    7.583724   20.077365    ( 0.0000,  0.0000,  0.0000)
 139 O     15.192976    2.568781   19.553683    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728044    4.490442   19.558766    ( 0.0000,  0.0000,  0.0000)
 141 O      9.066259    0.373880   19.549405    ( 0.0000,  0.0000,  0.0000)
 142 O     12.848103    2.311949   20.438475    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192667    7.020748   19.554167    ( 0.0000,  0.0000,  0.0000)
 144 O     11.749034    8.937893   19.557016    ( 0.0000,  0.0000,  0.0000)
 145 O      9.169831    4.835368   19.654717    ( 0.0000,  0.0000,  0.0000)
 146 O     12.848876    6.744760   20.438854    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:05:57  -2.15   +inf  -540.986797    35            
iter:   2  13:06:54  -2.20  -2.07  -539.302566    4             
iter:   3  13:07:52  -2.91  -2.19  -537.269258    3             
iter:   4  13:08:49  -3.44  -2.61  -537.060958    4             
iter:   5  13:09:46  -3.76  -2.95  -537.007552    4             
iter:   6  13:10:44  -3.96  -2.93  -536.998475    3             
iter:   7  13:11:41  -4.64  -2.97  -536.974857    3             
iter:   8  13:12:38  -4.58  -3.21  -536.965004    3             
iter:   9  13:13:36  -4.45  -3.42  -536.969324    3             
iter:  10  13:14:33  -5.01  -3.37  -536.961759    2             
iter:  11  13:15:30  -5.69  -3.75  -536.961796    2             
iter:  12  13:16:28  -5.70  -3.85  -536.961041    3             
iter:  13  13:17:25  -5.77  -3.84  -536.961113    2             
iter:  14  13:18:22  -5.96  -4.10  -536.961011    2             
iter:  15  13:19:20  -6.50  -4.23  -536.960917    2             
iter:  16  13:20:17  -6.23  -4.32  -536.961075    2             
iter:  17  13:21:15  -6.93  -4.53  -536.960940    2             
iter:  18  13:22:12  -7.25  -4.59  -536.961000    2             
iter:  19  13:23:09  -7.37  -4.85  -536.961047    2             
iter:  20  13:24:07  -7.72  -4.85  -536.960995    2             

Converged after 20 iterations.

Dipole moment: (94.662536, -23.761887, 0.989938) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.999214
Potential:     +923.503241
External:        +0.000000
XC:            -249.815544
Entropy (-ST):   -1.070318
Local:          +21.885681
--------------------------
Free energy:   -537.496154
Extrapolated:  -536.960995

Fermi level: -1.92424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01307    0.35427
  0   592     -1.99934    0.33971
  0   593     -1.90212    0.22247
  0   594     -1.88684    0.20379

  1   591     -2.07079    0.40619
  1   592     -2.00728    0.34822
  1   593     -1.97532    0.31250
  1   594     -1.96058    0.29493


No gap

Forces in eV/Ang:
  0 Cu   -0.00154   -0.00048    0.03457
  1 Cu    0.00212    0.00435    0.04602
  2 Cu    0.00242   -0.00090    0.04469
  3 Cu    0.00119    0.00121    0.04563
  4 Cu   -0.00156   -0.01777   -0.03938
  5 Cu    0.00482   -0.01407   -0.02539
  6 Cu    0.00299   -0.01343   -0.00988
  7 Cu   -0.01278   -0.02085   -0.01873
  8 Cu   -0.00227    0.00076   -0.01464
  9 Cu   -0.00517    0.00050   -0.02151
 10 Cu   -0.00498    0.00068   -0.02402
 11 Cu    0.00095    0.00516   -0.02197
 12 Cu    0.00870    0.00421    0.01146
 13 Cu   -0.00419    0.00861   -0.00645
 14 Cu    0.00556    0.00357    0.01655
 15 Cu    0.00078    0.00291   -0.00076
 16 Cu   -0.00117    0.00124    0.04519
 17 Cu   -0.00196    0.00108    0.03502
 18 Cu    0.00351    0.00124    0.03707
 19 Cu    0.00078   -0.00145    0.04156
 20 Cu   -0.01467   -0.02450   -0.02866
 21 Cu   -0.01168   -0.01728   -0.01752
 22 Cu   -0.00026   -0.01104   -0.00299
 23 Cu   -0.00530    0.00439   -0.01858
 24 Cu   -0.00069    0.00135   -0.02790
 25 Cu   -0.00044    0.00303   -0.03719
 26 Cu    0.00253    0.00050   -0.03685
 27 Cu    0.01270    0.00149    0.04969
 28 Cu    0.00063   -0.00189    0.00060
 29 Cu   -0.00193    0.00631   -0.00644
 30 Cu    0.00231    0.00070    0.04448
 31 Cu    0.00005    0.00090    0.03599
 32 Cu   -0.01472   -0.00990   -0.04972
 33 Cu   -0.01217   -0.01297   -0.04375
 34 Cu    0.00319    0.00693   -0.02161
 35 Cu   -0.00147    0.00765   -0.02640
 36 Cu    0.00441    0.00453    0.00396
 37 Cu    0.00743    0.02030    0.02523
 38 Cu   -0.00016    0.00188    0.04383
 39 Cu    0.00143    0.00218    0.04582
 40 Cu   -0.01300   -0.01352   -0.04344
 41 Cu    0.00338   -0.01611   -0.02959
 42 Cu    0.00389   -0.01480   -0.02763
 43 Cu   -0.00241    0.00015   -0.01106
 44 Cu   -0.00339    0.00143   -0.01734
 45 Cu    0.00189    0.00720    0.01780
 46 Cu   -0.00272    0.00178   -0.00360
 47 Cu    0.00290    0.00513    0.00363
 48 H    -0.00979    0.00340    0.01946
 49 H     0.02030   -0.00367   -0.02039
 50 H    -0.00484    0.05142    0.04492
 51 H     0.06027   -0.02019   -0.00723
 52 H    -0.02039   -0.03369    0.01142
 53 H    -0.03296    0.03619   -0.00578
 54 H    -0.03095    0.00695   -0.01736
 55 H    -0.00542   -0.03426    0.01379
 56 H     0.03183    0.04123    0.02466
 57 H    -0.01396    0.01172    0.01792
 58 H     0.03849   -0.00677   -0.22346
 59 H     0.19997   -0.05618    0.03091
 60 H     0.06459    0.06644    0.03097
 61 H     0.03211    0.06283    0.00918
 62 H    -0.00148    0.02488   -0.00224
 63 H    -0.03567   -0.00710   -0.03336
 64 H     0.05390    0.18268    0.10279
 65 H     0.04873   -0.19017    0.10443
 66 O     0.02196   -0.01593   -0.00178
 67 O    -0.07050    0.05969    0.02055
 68 O     0.04879   -0.04242    0.02907
 69 O    -0.05241   -0.01824   -0.03286
 70 O    -0.07270   -0.01286    0.16436
 71 O    -0.07150   -0.04475    0.02052
 72 O     0.10660   -0.09744    0.03171
 73 O    -0.05354    0.07766    0.01460
 74 Cu   -0.00081    0.00152    0.03851
 75 Cu    0.00116    0.00285    0.04628
 76 Cu    0.00175    0.00236    0.04284
 77 Cu   -0.00007   -0.00094    0.04268
 78 Cu   -0.01244   -0.00686   -0.01151
 79 Cu    0.00980   -0.01109   -0.04863
 80 Cu   -0.00427   -0.02935   -0.03181
 81 Cu   -0.00132   -0.01915   -0.01683
 82 Cu   -0.00023    0.00706   -0.02077
 83 Cu    0.00579   -0.00015   -0.03381
 84 Cu    0.00479    0.00877   -0.01087
 85 Cu    0.00356    0.00172   -0.01357
 86 Cu    0.00401    0.00029   -0.00947
 87 Cu    0.00808    0.00721   -0.00678
 88 Cu   -0.01355    0.01372    0.04352
 89 Cu   -0.00188    0.01438    0.00958
 90 Cu   -0.00165    0.00017    0.04666
 91 Cu   -0.00043    0.00161    0.03778
 92 Cu    0.00263    0.00353    0.03765
 93 Cu    0.00053   -0.00195    0.04500
 94 Cu   -0.01012   -0.02586   -0.02291
 95 Cu   -0.00533   -0.01690   -0.01006
 96 Cu   -0.01281   -0.01024   -0.02624
 97 Cu    0.01068    0.00454   -0.03385
 98 Cu    0.00309    0.00130   -0.00899
 99 Cu    0.00376   -0.00238   -0.01014
100 Cu   -0.00044    0.00188   -0.01185
101 Cu    0.00483    0.00475    0.00403
102 Cu    0.00406    0.00395   -0.00198
103 Cu    0.00768    0.00626   -0.00733
104 Cu    0.00000   -0.00019    0.04443
105 Cu   -0.00099    0.00353    0.03808
106 Cu   -0.01389   -0.01014   -0.02583
107 Cu   -0.00551    0.00303   -0.02714
108 Cu    0.00650   -0.00203   -0.01310
109 Cu    0.00319    0.00058   -0.01427
110 Cu    0.01004    0.01294   -0.03010
111 Cu    0.00276    0.00528    0.00540
112 Cu    0.00103    0.00177    0.04073
113 Cu    0.00282   -0.00001    0.04345
114 Cu   -0.00962   -0.03346   -0.03169
115 Cu    0.00843   -0.01879   -0.03355
116 Cu   -0.00261   -0.01845   -0.00437
117 Cu    0.00030    0.00461   -0.04913
118 Cu    0.00333    0.00052   -0.01881
119 Cu    0.00734    0.00841    0.00253
120 Cu   -0.01063   -0.02171    0.01480
121 Cu    0.00109    0.00453    0.01292
122 H     0.03736    0.01496    0.00911
123 H    -0.00185    0.00968   -0.00401
124 H    -0.04200    0.03853    0.00315
125 H    -0.06810   -0.04738    0.07251
126 H     0.03716    0.00545    0.01690
127 H     0.15239    0.12998    0.01338
128 H    -0.02715    0.02734    0.01121
129 H    -0.01110   -0.00481    0.02429
130 H     0.08947   -0.19818    0.04109
131 H    -0.00261    0.01009   -0.00841
132 H    -0.05397   -0.01384    0.01518
133 H     0.00694   -0.02066    0.02112
134 H    -0.00466    0.00222   -0.00533
135 H     0.06051   -0.02363    0.02920
136 H     0.00828    0.00196   -0.05215
137 H    -0.00611    0.01017    0.00933
138 H    -0.00445   -0.03459    0.01036
139 O    -0.02654   -0.01055    0.00778
140 O     0.05164    0.04652   -0.11490
141 O    -0.09508    0.03740    0.02059
142 O    -0.03286    0.01698   -0.01828
143 O    -0.01369   -0.00810    0.00943
144 O    -0.00229    0.00039    0.01886
145 O    -0.03538    0.05390   -0.07531
146 O     0.00319   -0.01530   -0.01889

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157201    1.458731   14.189329    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437911    3.679926   14.187194    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726137    1.462748   14.195582    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011867    3.679492   14.191614    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282958    4.401479   16.300198    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006500    2.181937   16.306856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712826    4.406957   16.269277    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430413    2.177356   16.304197    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725021    5.914422   14.195269    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012823    8.132965   14.195919    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.287935    5.904544   14.190337    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578007    8.141744   14.180386    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571034    6.638811   16.243864    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285332    8.859356   16.302817    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002252    6.633268   16.309230    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292460    1.455565   14.190931    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583191    3.688583   14.200550    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146175    4.405574   16.281030    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578252    2.174704   16.269339    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157396    5.911039   14.189366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438167    8.131741   14.187096    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713331    8.859062   16.268867    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429898    6.630104   16.306573    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145591    8.857293   16.281222    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354854    1.725879   19.657685    ( 0.0000,  0.0000,  0.0000)
  49 H      7.368883    2.628935   18.547813    ( 0.0000,  0.0000,  0.0000)
  50 H      6.143689    2.368864   20.084262    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032240    4.536777   19.649542    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168556    4.442435   18.535902    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782542    4.012645   19.686993    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373121    4.894910   18.525972    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698682    1.442989   20.058569    ( 0.0000,  0.0000,  0.0000)
  56 H      4.632247    3.137456   20.075711    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357109    6.179913   19.659535    ( 0.0000,  0.0000,  0.0000)
  58 H      7.373193    7.076369   18.575847    ( 0.0000,  0.0000,  0.0000)
  59 H      6.624105    6.923655   19.993963    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032705    9.081028   19.639153    ( 0.0000,  0.0000,  0.0000)
  61 H      4.173529    8.962782   18.534641    ( 0.0000,  0.0000,  0.0000)
  62 H      0.783211    8.460021   19.688695    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371158    9.343398   18.526109    ( 0.0000,  0.0000,  0.0000)
  64 H      4.756652    5.930586   20.130652    ( 0.0000,  0.0000,  0.0000)
  65 H      4.669397    7.525268   20.159761    ( 0.0000,  0.0000,  0.0000)
  66 O      7.491151    2.571133   19.552861    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032898    4.424012   19.544962    ( 0.0000,  0.0000,  0.0000)
  68 O      1.319875    0.403467   19.546046    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141573    2.300228   20.453315    ( 0.0000,  0.0000,  0.0000)
  70 O      7.574370    7.032279   19.560134    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041252    9.034118   19.543058    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320615    4.856959   19.545202    ( 0.0000,  0.0000,  0.0000)
  73 O      5.179963    6.749369   20.541515    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.871390    1.460217   14.180026    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149066    3.682423   14.200732    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.442681    1.461565   14.194225    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732094    3.677261   14.191691    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.004494    4.401129   16.324529    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.721733    2.179268   16.319962    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.445478    4.406392   16.257688    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.148629    2.172400   16.294616    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444738    5.914689   14.192812    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728202    8.133577   14.198941    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006402    5.905144   14.200340    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288237    8.137201   14.191823    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.288563    6.631870   16.287062    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.000641    8.853481   16.326017    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.724093    6.634507   16.319856    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006442    1.452354   14.201111    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289261    3.685046   14.191844    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.861522    4.404941   16.314530    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.288559    2.178882   16.288046    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873795    5.904607   14.198620    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.156079    8.137308   14.180049    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435822    8.862381   16.283206    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156537    6.644705   16.277421    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.861084    8.860821   16.262188    ( 0.0000,  0.0000,  0.0000)
 122 H      8.074165    1.733116   19.665313    ( 0.0000,  0.0000,  0.0000)
 123 H     15.069405    2.625963   18.543870    ( 0.0000,  0.0000,  0.0000)
 124 H     13.850019    2.381688   20.067901    ( 0.0000,  0.0000,  0.0000)
 125 H     10.667505    4.637233   19.611228    ( 0.0000,  0.0000,  0.0000)
 126 H     11.892490    4.471886   18.563516    ( 0.0000,  0.0000,  0.0000)
 127 H      8.564870    4.056383   19.684854    ( 0.0000,  0.0000,  0.0000)
 128 H     12.406204    1.456318   20.064846    ( 0.0000,  0.0000,  0.0000)
 129 H     12.318707    3.156257   20.076949    ( 0.0000,  0.0000,  0.0000)
 130 H      8.619062    5.659517   19.631777    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069701    7.076506   18.544661    ( 0.0000,  0.0000,  0.0000)
 132 H     13.849574    6.814469   20.066885    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721679    9.010439   19.650852    ( 0.0000,  0.0000,  0.0000)
 134 H     11.885933    8.924294   18.549905    ( 0.0000,  0.0000,  0.0000)
 135 H      8.469963    8.436911   19.681028    ( 0.0000,  0.0000,  0.0000)
 136 H      9.092957    9.341459   18.539851    ( 0.0000,  0.0000,  0.0000)
 137 H     12.397582    5.877768   20.061570    ( 0.0000,  0.0000,  0.0000)
 138 H     12.334777    7.577719   20.080696    ( 0.0000,  0.0000,  0.0000)
 139 O     15.191862    2.567725   19.554778    ( 0.0000,  0.0000,  0.0000)
 140 O     11.725529    4.499146   19.548301    ( 0.0000,  0.0000,  0.0000)
 141 O      9.057952    0.376383   19.551296    ( 0.0000,  0.0000,  0.0000)
 142 O     12.842778    2.317374   20.436500    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192558    7.020115   19.555432    ( 0.0000,  0.0000,  0.0000)
 144 O     11.747446    8.938240   19.560720    ( 0.0000,  0.0000,  0.0000)
 145 O      9.186890    4.834002   19.669389    ( 0.0000,  0.0000,  0.0000)
 146 O     12.847769    6.741198   20.436318    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:25:42  -2.87   +inf  -537.571166    4             
iter:   2  13:26:40  -3.04  -2.46  -537.313718    4             
iter:   3  13:27:37  -3.78  -2.59  -537.011625    3             
iter:   4  13:28:34  -4.27  -3.02  -536.988904    3             
iter:   5  13:29:32  -4.71  -3.32  -536.981426    3             
iter:   6  13:30:29  -4.95  -3.44  -536.980386    3             
iter:   7  13:31:26  -5.66  -3.48  -536.978481    3             
iter:   8  13:32:24  -5.16  -3.62  -536.977358    3             
iter:   9  13:33:21  -5.76  -3.87  -536.977202    2             
iter:  10  13:34:18  -6.11  -3.79  -536.976803    2             
iter:  11  13:35:16  -6.23  -4.06  -536.976836    2             
iter:  12  13:36:13  -6.51  -4.16  -536.977017    3             
iter:  13  13:37:10  -6.95  -4.27  -536.976865    2             
iter:  14  13:38:08  -6.69  -4.44  -536.976792    2             
iter:  15  13:39:05  -7.26  -4.50  -536.976842    2             
iter:  16  13:40:02  -7.92  -4.69  -536.976801    2             

Converged after 16 iterations.

Dipole moment: (94.599168, -24.886281, 1.004879) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1230.127258
Potential:     +921.983089
External:        +0.000000
XC:            -250.197870
Entropy (-ST):   -1.070175
Local:          +21.900325
--------------------------
Free energy:   -537.511889
Extrapolated:  -536.976801

Fermi level: -1.91806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.00666    0.35404
  0   592     -1.99322    0.33976
  0   593     -1.89506    0.22138
  0   594     -1.88249    0.20600

  1   591     -2.06446    0.40607
  1   592     -2.00065    0.34775
  1   593     -1.97122    0.31493
  1   594     -1.95424    0.29474


No gap

Forces in eV/Ang:
  0 Cu   -0.00150   -0.00051    0.03334
  1 Cu    0.00198    0.00437    0.04447
  2 Cu    0.00250   -0.00103    0.04319
  3 Cu    0.00119    0.00122    0.04429
  4 Cu   -0.00272   -0.01782   -0.05657
  5 Cu    0.00346   -0.01395   -0.03977
  6 Cu    0.00573   -0.01122   -0.02599
  7 Cu   -0.01397   -0.02041   -0.03630
  8 Cu   -0.00224    0.00020   -0.00506
  9 Cu   -0.00008    0.00215   -0.00579
 10 Cu   -0.00354   -0.00066   -0.01200
 11 Cu   -0.00023    0.00795   -0.00432
 12 Cu    0.00913    0.00988    0.01633
 13 Cu   -0.00225    0.00530    0.00273
 14 Cu    0.01098    0.00485    0.02391
 15 Cu    0.00373    0.00234    0.00287
 16 Cu   -0.00114    0.00121    0.04381
 17 Cu   -0.00203    0.00078    0.03359
 18 Cu    0.00353    0.00108    0.03542
 19 Cu    0.00054   -0.00157    0.03898
 20 Cu   -0.01661   -0.02385   -0.05350
 21 Cu   -0.01609   -0.01809   -0.03974
 22 Cu    0.00152   -0.01282   -0.02066
 23 Cu   -0.00404    0.00067   -0.00412
 24 Cu   -0.00137    0.00442   -0.00994
 25 Cu    0.00974    0.00741   -0.00226
 26 Cu    0.00472   -0.00401   -0.00299
 27 Cu    0.01097   -0.00129    0.04711
 28 Cu    0.00391   -0.00362    0.00372
 29 Cu    0.00438    0.00445   -0.01523
 30 Cu    0.00214    0.00065    0.04258
 31 Cu   -0.00004    0.00112    0.03452
 32 Cu   -0.01481   -0.00700   -0.07322
 33 Cu   -0.01370   -0.01409   -0.05859
 34 Cu    0.00718    0.00659   -0.00026
 35 Cu   -0.00405    0.00424   -0.02047
 36 Cu    0.00720    0.00575    0.00709
 37 Cu    0.00415    0.01883    0.02371
 38 Cu   -0.00027    0.00170    0.04251
 39 Cu    0.00133    0.00223    0.04447
 40 Cu   -0.01464   -0.01425   -0.05630
 41 Cu    0.00217   -0.01590   -0.04687
 42 Cu    0.00251   -0.01438   -0.04174
 43 Cu   -0.00334    0.00038   -0.00340
 44 Cu   -0.00165    0.00345   -0.00209
 45 Cu    0.00813    0.00687    0.02730
 46 Cu    0.00085    0.00181   -0.00570
 47 Cu    0.00463    0.00546    0.00699
 48 H    -0.01460    0.00854    0.02045
 49 H     0.02243   -0.00691    0.02888
 50 H    -0.00620    0.01417    0.02194
 51 H    -0.05370   -0.00470    0.02283
 52 H    -0.03017   -0.02463    0.19271
 53 H    -0.01829   -0.00290    0.00640
 54 H    -0.01825   -0.00459    0.09717
 55 H    -0.05711   -0.11352   -0.05304
 56 H    -0.04071    0.06008   -0.00171
 57 H     0.00019    0.01525    0.01911
 58 H     0.01780   -0.03410    0.10737
 59 H     0.12087   -0.03109   -0.05990
 60 H     0.02170    0.03476    0.03164
 61 H    -0.00584    0.07187    0.26412
 62 H     0.02725    0.02795    0.01575
 63 H    -0.02702   -0.00700    0.10663
 64 H     0.14158    0.23894    0.18676
 65 H     0.05001   -0.04099    0.08932
 66 O     0.07456   -0.05587   -0.00675
 67 O     0.10026    0.05922   -0.18836
 68 O     0.00039   -0.02135   -0.14087
 69 O     0.09795    0.09053    0.07098
 70 O     0.06945    0.00333   -0.08238
 71 O     0.02200   -0.07005   -0.23614
 72 O     0.02988   -0.01977   -0.10588
 73 O    -0.18297   -0.14481    0.11626
 74 Cu   -0.00080    0.00170    0.03709
 75 Cu    0.00112    0.00281    0.04466
 76 Cu    0.00172    0.00241    0.04119
 77 Cu    0.00004   -0.00082    0.04119
 78 Cu   -0.01330   -0.00591   -0.02394
 79 Cu    0.01215   -0.00936   -0.06673
 80 Cu   -0.00206   -0.03093   -0.04482
 81 Cu   -0.00036   -0.01923   -0.02733
 82 Cu   -0.00073    0.00539    0.00238
 83 Cu    0.01345    0.00287   -0.02419
 84 Cu    0.00126    0.00559   -0.00026
 85 Cu   -0.00480    0.00637    0.00505
 86 Cu    0.00101    0.00135   -0.00922
 87 Cu    0.00403    0.01034   -0.00851
 88 Cu   -0.01761    0.01060    0.02675
 89 Cu   -0.00340    0.01492    0.01212
 90 Cu   -0.00140    0.00011    0.04520
 91 Cu   -0.00033    0.00150    0.03652
 92 Cu    0.00250    0.00341    0.03595
 93 Cu    0.00077   -0.00203    0.04349
 94 Cu   -0.01017   -0.02644   -0.03297
 95 Cu   -0.00200   -0.01762   -0.02646
 96 Cu   -0.01279   -0.01043   -0.03665
 97 Cu    0.00375   -0.00070   -0.01051
 98 Cu    0.00113    0.00333   -0.00361
 99 Cu    0.00510   -0.00086   -0.00506
100 Cu    0.00065    0.00005   -0.00344
101 Cu    0.00821    0.00502    0.00711
102 Cu    0.00678    0.00479   -0.00047
103 Cu    0.00102    0.00442   -0.00931
104 Cu    0.00004   -0.00018    0.04328
105 Cu   -0.00090    0.00364    0.03682
106 Cu   -0.01373   -0.01050   -0.03727
107 Cu   -0.00596    0.00642   -0.04105
108 Cu    0.00541   -0.00059   -0.00641
109 Cu    0.00326   -0.00129   -0.00694
110 Cu    0.00244    0.01386   -0.05091
111 Cu    0.00593    0.00426    0.00403
112 Cu    0.00094    0.00185    0.03951
113 Cu    0.00270   -0.00027    0.04201
114 Cu   -0.00757   -0.03539   -0.05195
115 Cu    0.01160   -0.01715   -0.05110
116 Cu   -0.00166   -0.02049   -0.02040
117 Cu   -0.00361    0.01270   -0.03267
118 Cu    0.00238    0.00005    0.00295
119 Cu   -0.00175    0.00407    0.00366
120 Cu   -0.01578   -0.01904    0.02382
121 Cu   -0.00222   -0.00025    0.01549
122 H    -0.04015    0.08785   -0.01463
123 H    -0.00663    0.00317   -0.01602
124 H     0.04457    0.03097   -0.04796
125 H     0.15794   -0.06141   -0.01995
126 H     0.07692    0.01180   -0.47666
127 H    -0.00112   -0.05649    0.01113
128 H    -0.03712   -0.01671   -0.01832
129 H    -0.02512    0.07462   -0.03170
130 H    -0.18928    0.24483    0.02226
131 H    -0.00243    0.00370   -0.01100
132 H     0.10133   -0.00714   -0.05909
133 H     0.07581   -0.00584    0.01581
134 H    -0.00775    0.00395    0.02738
135 H     0.10348    0.07811   -0.00476
136 H    -0.01350   -0.00594    0.00213
137 H    -0.01661   -0.06947   -0.05237
138 H    -0.01796    0.04076   -0.02185
139 O    -0.03118   -0.00384    0.02643
140 O    -0.20370    0.03012    0.53884
141 O    -0.07186   -0.08238   -0.00804
142 O    -0.08121   -0.01881    0.09923
143 O     0.00441   -0.00582    0.00756
144 O    -0.08335   -0.00364   -0.00713
145 O     0.34592   -0.22311    0.00643
146 O    -0.14238   -0.01462    0.14336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  HO  H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H Ou  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.156203    1.460059   14.179213    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.433795    3.681017   14.172356    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723220    1.465102   14.180147    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011046    3.681989   14.173166    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284485    4.406280   16.280188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004588    2.187552   16.286459    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711646    4.410724   16.254749    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429954    2.180575   16.292034    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.721169    5.918263   14.181388    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011875    8.135025   14.178093    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.284103    5.906945   14.164098    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579882    8.145925   14.154170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572239    6.645382   16.228266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284152    8.863894   16.279117    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998766    6.638436   16.290346    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292824    1.461277   14.172142    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586632    3.694860   14.190794    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148008    4.409446   16.273003    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582607    2.181273   16.257400    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156308    5.912312   14.180274    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.435098    8.133183   14.173778    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.711391    8.863138   16.255315    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428051    6.633885   16.294822    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146294    8.860684   16.272891    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354856    1.725643   19.665817    ( 0.0000,  0.0000,  0.0000)
  49 H      7.387276    2.626012   18.549187    ( 0.0000,  0.0000,  0.0000)
  50 H      6.123716    2.381466   20.122695    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024393    4.508981   19.652909    ( 0.0000,  0.0000,  0.0000)
  52 H      4.149968    4.406506   18.546620    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753480    4.019763   19.689224    ( 0.0000,  0.0000,  0.0000)
  54 H      1.352004    4.897205   18.534414    ( 0.0000,  0.0000,  0.0000)
  55 H      4.685251    1.425806   20.063041    ( 0.0000,  0.0000,  0.0000)
  56 H      4.634584    3.150649   20.087081    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358156    6.184023   19.668353    ( 0.0000,  0.0000,  0.0000)
  58 H      7.433221    7.074195   18.543044    ( 0.0000,  0.0000,  0.0000)
  59 H      6.711330    6.907854   20.024560    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034618    9.155702   19.646111    ( 0.0000,  0.0000,  0.0000)
  61 H      4.177342    9.018309   18.547390    ( 0.0000,  0.0000,  0.0000)
  62 H      0.767308    8.463491   19.693157    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345993    9.338918   18.530837    ( 0.0000,  0.0000,  0.0000)
  64 H      4.795394    5.964954   20.214367    ( 0.0000,  0.0000,  0.0000)
  65 H      4.680634    7.489342   20.243905    ( 0.0000,  0.0000,  0.0000)
  66 O      7.519141    2.578963   19.553514    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033065    4.423957   19.541895    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321402    0.395393   19.544898    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130271    2.302169   20.461167    ( 0.0000,  0.0000,  0.0000)
  70 O      7.616230    7.014704   19.537018    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040153    9.064101   19.537644    ( 0.0000,  0.0000,  0.0000)
  72 O      1.340105    4.834515   19.548246    ( 0.0000,  0.0000,  0.0000)
  73 O      5.206558    6.746865   20.642912    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873542    1.465066   14.161226    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149779    3.684795   14.189075    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447218    1.466429   14.182959    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.738035    3.676889   14.176880    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010746    4.403352   16.311162    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727725    2.182658   16.308143    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.449972    4.413391   16.245174    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151748    2.177364   16.280923    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.452954    5.918780   14.171157    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731646    8.135939   14.190549    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008836    5.905698   14.191596    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287959    8.138987   14.182859    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291378    6.635490   16.278252    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004060    8.857118   16.316709    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.731600    6.640584   16.307437    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009820    1.452213   14.192128    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291299    3.686194   14.182132    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867988    4.411551   16.311752    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290519    2.181456   16.279869    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877474    5.903929   14.179788    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160206    8.141977   14.161542    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.443448    8.869601   16.272517    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.160931    6.648020   16.254179    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.863954    8.866392   16.244722    ( 0.0000,  0.0000,  0.0000)
 122 H      8.097856    1.742854   19.674817    ( 0.0000,  0.0000,  0.0000)
 123 H     15.072323    2.627557   18.548786    ( 0.0000,  0.0000,  0.0000)
 124 H     13.822874    2.403904   20.075935    ( 0.0000,  0.0000,  0.0000)
 125 H     10.626983    4.663687   19.609724    ( 0.0000,  0.0000,  0.0000)
 126 H     11.910902    4.473989   18.544162    ( 0.0000,  0.0000,  0.0000)
 127 H      8.652434    4.040905   19.693920    ( 0.0000,  0.0000,  0.0000)
 128 H     12.383694    1.471090   20.075499    ( 0.0000,  0.0000,  0.0000)
 129 H     12.290857    3.171869   20.087399    ( 0.0000,  0.0000,  0.0000)
 130 H      8.686750    5.629869   19.631625    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072643    7.077141   18.550029    ( 0.0000,  0.0000,  0.0000)
 132 H     13.823822    6.801764   20.075994    ( 0.0000,  0.0000,  0.0000)
 133 H     10.713565    8.997934   19.661137    ( 0.0000,  0.0000,  0.0000)
 134 H     11.878841    8.925517   18.561362    ( 0.0000,  0.0000,  0.0000)
 135 H      8.469944    8.419078   19.690227    ( 0.0000,  0.0000,  0.0000)
 136 H      9.091424    9.336847   18.542510    ( 0.0000,  0.0000,  0.0000)
 137 H     12.379759    5.861999   20.065402    ( 0.0000,  0.0000,  0.0000)
 138 H     12.321841    7.560881   20.090233    ( 0.0000,  0.0000,  0.0000)
 139 O     15.185574    2.564022   19.560705    ( 0.0000,  0.0000,  0.0000)
 140 O     11.698852    4.531308   19.559123    ( 0.0000,  0.0000,  0.0000)
 141 O      9.023926    0.377203   19.556601    ( 0.0000,  0.0000,  0.0000)
 142 O     12.817445    2.334401   20.438436    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192679    7.017713   19.560302    ( 0.0000,  0.0000,  0.0000)
 144 O     11.734788    8.939120   19.572623    ( 0.0000,  0.0000,  0.0000)
 145 O      9.277060    4.810940   19.721846    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831444    6.727743   20.440201    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:41:38  -1.82   +inf  -542.488988    35            
iter:   2  13:42:35  -2.05  -1.97  -540.002544    4             
iter:   3  13:43:32  -2.79  -2.10  -537.185710    4             
iter:   4  13:44:30  -3.35  -2.53  -537.004425    4             
iter:   5  13:45:27  -3.84  -2.80  -536.952147    3             
iter:   6  13:46:24  -3.98  -2.95  -536.937696    3             
iter:   7  13:47:21  -4.80  -3.02  -536.927464    3             
iter:   8  13:48:19  -4.21  -3.14  -536.924092    3             
iter:   9  13:49:16  -4.94  -3.44  -536.923296    3             
iter:  10  13:50:13  -5.31  -3.34  -536.918369    3             
iter:  11  13:51:10  -5.19  -3.62  -536.917447    3             
iter:  12  13:52:08  -5.47  -3.70  -536.918263    3             
iter:  13  13:53:05  -6.09  -3.82  -536.917585    3             
iter:  14  13:54:02  -6.09  -3.98  -536.917358    2             
iter:  15  13:54:59  -6.60  -4.17  -536.917466    2             
iter:  16  13:55:57  -6.79  -4.20  -536.917271    2             
iter:  17  13:56:54  -6.80  -4.31  -536.917266    2             
iter:  18  13:57:51  -7.02  -4.50  -536.917238    2             
iter:  19  13:58:49  -7.73  -4.55  -536.917281    2             

Converged after 19 iterations.

Dipole moment: (94.082539, -27.864800, 1.037918) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1226.066117
Potential:     +919.073983
External:        +0.000000
XC:            -251.320934
Entropy (-ST):   -1.069361
Local:          +21.930468
--------------------------
Free energy:   -537.451961
Extrapolated:  -536.917281

Fermi level: -1.90301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -1.99084    0.35324
  0   592     -1.97855    0.34018
  0   593     -1.87738    0.21814
  0   594     -1.87328    0.21311

  1   591     -2.04912    0.40585
  1   592     -1.98395    0.34599
  1   593     -1.96415    0.32414
  1   594     -1.93716    0.29228


No gap

Forces in eV/Ang:
  0 Cu   -0.00153   -0.00010    0.03257
  1 Cu    0.00146    0.00424    0.04273
  2 Cu    0.00245   -0.00120    0.04255
  3 Cu    0.00142    0.00106    0.04307
  4 Cu   -0.00704   -0.01764   -0.11692
  5 Cu   -0.00177   -0.01465   -0.09133
  6 Cu    0.01461   -0.00344   -0.08484
  7 Cu   -0.01761   -0.01793   -0.09886
  8 Cu    0.00306   -0.00344    0.03534
  9 Cu    0.02311    0.00884    0.06194
 10 Cu    0.00579   -0.00546    0.04600
 11 Cu   -0.00440    0.01616    0.07257
 12 Cu    0.01131    0.02354    0.02221
 13 Cu    0.00890   -0.00167    0.01374
 14 Cu    0.01689    0.00165    0.00578
 15 Cu    0.00864    0.00632    0.00574
 16 Cu   -0.00120    0.00124    0.04287
 17 Cu   -0.00181    0.00060    0.03151
 18 Cu    0.00323    0.00086    0.03373
 19 Cu    0.00029   -0.00160    0.03474
 20 Cu   -0.02422   -0.02009   -0.14354
 21 Cu   -0.03306   -0.02056   -0.11895
 22 Cu    0.00702   -0.01976   -0.08957
 23 Cu    0.00296   -0.01388    0.04887
 24 Cu   -0.00407    0.01821    0.05712
 25 Cu    0.04040    0.01998    0.12785
 26 Cu    0.00775   -0.01646    0.12590
 27 Cu    0.00815   -0.01171    0.01959
 28 Cu    0.02182   -0.00212    0.01644
 29 Cu    0.02943   -0.00338   -0.02678
 30 Cu    0.00202    0.00054    0.04024
 31 Cu   -0.00037    0.00141    0.03390
 32 Cu   -0.01462    0.00503   -0.15650
 33 Cu   -0.01963   -0.01785   -0.11079
 34 Cu    0.01563    0.00279    0.08333
 35 Cu   -0.01447   -0.00970    0.01449
 36 Cu    0.00314   -0.00138    0.00779
 37 Cu   -0.00912    0.00996    0.00541
 38 Cu   -0.00042    0.00181    0.04182
 39 Cu    0.00081    0.00196    0.04335
 40 Cu   -0.02088   -0.01706   -0.09962
 41 Cu   -0.00371   -0.01511   -0.10640
 42 Cu   -0.00298   -0.01237   -0.09150
 43 Cu   -0.00208    0.00165    0.02783
 44 Cu    0.00795    0.01156    0.05651
 45 Cu    0.01639    0.00845    0.01432
 46 Cu    0.00880    0.00308   -0.00314
 47 Cu    0.00166    0.00636    0.00535
 48 H    -0.06226    0.05341    0.01585
 49 H     0.03664   -0.01750    0.10998
 50 H     0.11792   -0.07421   -0.09095
 51 H     0.11985    0.01947    0.00989
 52 H     0.08416    0.02356   -0.29737
 53 H     0.12683   -0.00845    0.01011
 54 H     0.06095   -0.02387   -0.06119
 55 H     0.07869    0.10256   -0.05481
 56 H    -0.12807    0.05668   -0.06254
 57 H     0.05027    0.00703    0.01405
 58 H    -0.21469   -0.09585    0.38463
 59 H    -0.15754    0.00380   -0.30590
 60 H     0.03480   -0.12297   -0.06690
 61 H     0.03201   -0.00234   -0.35392
 62 H     0.09645   -0.01407    0.04909
 63 H     0.03250    0.00027   -0.10755
 64 H    -0.20179   -0.78756   -0.18679
 65 H     0.02633    0.40208    0.03282
 66 O    -0.02206    0.19333   -0.01137
 67 O    -0.09393    0.03711    0.38068
 68 O    -0.11042    0.08772    0.04960
 69 O    -0.01452   -0.05817    0.14520
 70 O     0.57276   -0.11316   -0.03517
 71 O     0.01589    0.03294    0.57836
 72 O    -0.28808    0.08065    0.04239
 73 O     0.15926    0.47364    0.20572
 74 Cu   -0.00056    0.00167    0.03672
 75 Cu    0.00103    0.00263    0.04485
 76 Cu    0.00178    0.00187    0.03897
 77 Cu    0.00083   -0.00047    0.04126
 78 Cu   -0.01420   -0.00451   -0.07218
 79 Cu    0.02218   -0.00232   -0.12983
 80 Cu    0.00541   -0.03723   -0.09303
 81 Cu    0.00267   -0.02023   -0.06504
 82 Cu   -0.00504   -0.00069    0.09203
 83 Cu    0.03460    0.01431    0.02705
 84 Cu   -0.01174   -0.00488    0.04152
 85 Cu   -0.03096    0.02118    0.07462
 86 Cu   -0.02077    0.00641    0.01556
 87 Cu   -0.01100    0.02735    0.00305
 88 Cu   -0.00166    0.00086    0.04433
 89 Cu    0.00070    0.01652    0.01882
 90 Cu   -0.00111    0.00012    0.04408
 91 Cu   -0.00053    0.00116    0.03698
 92 Cu    0.00247    0.00295    0.03493
 93 Cu    0.00143   -0.00196    0.04245
 94 Cu   -0.00983   -0.02770   -0.06941
 95 Cu    0.01210   -0.02102   -0.08856
 96 Cu   -0.01258   -0.01036   -0.07641
 97 Cu   -0.02436   -0.01765    0.08972
 98 Cu   -0.00588    0.00775    0.02109
 99 Cu    0.01010    0.00529    0.02155
100 Cu    0.00911   -0.00634    0.02940
101 Cu    0.00648    0.00342    0.02718
102 Cu    0.01309    0.00709    0.01590
103 Cu   -0.02378   -0.01188   -0.00260
104 Cu   -0.00016   -0.00052    0.04354
105 Cu   -0.00109    0.00372    0.03648
106 Cu   -0.01447   -0.01256   -0.07847
107 Cu   -0.00723    0.01711   -0.09577
108 Cu    0.00049    0.00830    0.02304
109 Cu    0.00276   -0.00569    0.02942
110 Cu   -0.01532    0.01450   -0.10662
111 Cu    0.01211    0.00805    0.01938
112 Cu    0.00080    0.00195    0.03933
113 Cu    0.00254   -0.00033    0.04057
114 Cu    0.00169   -0.04000   -0.12936
115 Cu    0.02366   -0.00789   -0.11767
116 Cu    0.00280   -0.02764   -0.08572
117 Cu   -0.01702    0.03923    0.04950
118 Cu   -0.00341   -0.00291    0.08748
119 Cu   -0.03082   -0.01251    0.01600
120 Cu   -0.01821   -0.00501    0.04460
121 Cu   -0.00417   -0.01313    0.02211
122 H    -0.05842   -0.01835   -0.04831
123 H    -0.01737   -0.02342    0.01119
124 H     0.04661   -0.04882   -0.06893
125 H     0.08885   -0.06444   -0.08496
126 H    -0.28751    0.12898    0.85196
127 H    -0.10873   -0.39519   -0.01269
128 H    -0.04114   -0.06109   -0.06283
129 H    -0.11063    0.25306   -0.09665
130 H     0.13607    0.05383    0.02564
131 H     0.00398   -0.02255   -0.01480
132 H     0.16197    0.00863   -0.07506
133 H    -0.02627    0.05376    0.01151
134 H    -0.03720    0.00985    0.07670
135 H     0.03010    0.09542   -0.08353
136 H    -0.10160   -0.04794    0.16708
137 H    -0.15337   -0.28189   -0.15413
138 H    -0.05101    0.13562   -0.05434
139 O    -0.01129    0.02322   -0.01490
140 O     0.71409   -0.22630   -0.78772
141 O     0.32609   -0.06268   -0.13154
142 O     0.02550   -0.07882    0.17703
143 O     0.01091    0.02504   -0.01092
144 O     0.03881   -0.01754   -0.10696
145 O    -0.62018    0.42267    0.39589
146 O    -0.02183    0.09573    0.27362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.156861    1.459183   14.185882    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.436508    3.680298   14.182138    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725143    1.463550   14.190323    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011587    3.680342   14.185328    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283478    4.403115   16.293380    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005849    2.183851   16.299906    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712424    4.408241   16.264326    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430257    2.178453   16.300053    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.723709    5.915731   14.190539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012500    8.133667   14.189845    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.286629    5.905362   14.181396    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578646    8.143168   14.171453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571444    6.641050   16.238549    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284930    8.860902   16.294742    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001064    6.635029   16.302796    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292584    1.457511   14.184529    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584363    3.690722   14.197226    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146800    4.406893   16.278295    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579736    2.176943   16.265271    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157025    5.911473   14.186268    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437121    8.132233   14.182558    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712670    8.860451   16.264249    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429268    6.631392   16.302569    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145830    8.858448   16.278384    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354855    1.725799   19.660456    ( 0.0000,  0.0000,  0.0000)
  49 H      7.375151    2.627939   18.548281    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136883    2.373158   20.097358    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029566    4.527306   19.650689    ( 0.0000,  0.0000,  0.0000)
  52 H      4.162222    4.430192   18.539554    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772639    4.015070   19.687753    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365925    4.895692   18.528849    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694105    1.437134   20.060093    ( 0.0000,  0.0000,  0.0000)
  56 H      4.633043    3.141951   20.079585    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357466    6.181313   19.662540    ( 0.0000,  0.0000,  0.0000)
  58 H      7.393648    7.075628   18.564669    ( 0.0000,  0.0000,  0.0000)
  59 H      6.653827    6.918271   20.004389    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033357    9.106473   19.641524    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174829    8.981703   18.538985    ( 0.0000,  0.0000,  0.0000)
  62 H      0.777792    8.461203   19.690215    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362583    9.341872   18.527720    ( 0.0000,  0.0000,  0.0000)
  64 H      4.769853    5.942297   20.159177    ( 0.0000,  0.0000,  0.0000)
  65 H      4.673226    7.513026   20.188433    ( 0.0000,  0.0000,  0.0000)
  66 O      7.500688    2.573801   19.553084    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032955    4.423994   19.543917    ( 0.0000,  0.0000,  0.0000)
  68 O      1.320396    0.400716   19.545655    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137722    2.300890   20.455991    ( 0.0000,  0.0000,  0.0000)
  70 O      7.588634    7.026290   19.552257    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040877    9.044334   19.541213    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327256    4.849311   19.546239    ( 0.0000,  0.0000,  0.0000)
  73 O      5.189025    6.748516   20.576066    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872123    1.461869   14.173620    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149309    3.683231   14.196760    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444227    1.463223   14.190386    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.734118    3.677134   14.186645    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006625    4.401886   16.319974    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.723774    2.180423   16.315935    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.447009    4.408777   16.253424    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.149692    2.174092   16.289950    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447537    5.916083   14.185433    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729376    8.134382   14.196082    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007231    5.905333   14.197361    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288143    8.137810   14.188768    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289522    6.633104   16.284060    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.001806    8.854720   16.322846    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726651    6.636578   16.315625    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007593    1.452306   14.198050    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289955    3.685437   14.188535    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.863725    4.407193   16.313583    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289227    2.179759   16.285260    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875048    5.904376   14.192203    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.157486    8.138899   14.173743    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438421    8.864841   16.279564    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158034    6.645835   16.269502    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.862062    8.862719   16.256236    ( 0.0000,  0.0000,  0.0000)
 122 H      8.082238    1.736434   19.668552    ( 0.0000,  0.0000,  0.0000)
 123 H     15.070400    2.626506   18.545545    ( 0.0000,  0.0000,  0.0000)
 124 H     13.840769    2.389258   20.070638    ( 0.0000,  0.0000,  0.0000)
 125 H     10.653698    4.646247   19.610716    ( 0.0000,  0.0000,  0.0000)
 126 H     11.898764    4.472602   18.556921    ( 0.0000,  0.0000,  0.0000)
 127 H      8.594707    4.051109   19.687943    ( 0.0000,  0.0000,  0.0000)
 128 H     12.398534    1.461352   20.068476    ( 0.0000,  0.0000,  0.0000)
 129 H     12.309217    3.161577   20.080510    ( 0.0000,  0.0000,  0.0000)
 130 H      8.642126    5.649415   19.631726    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070704    7.076722   18.546490    ( 0.0000,  0.0000,  0.0000)
 132 H     13.840799    6.810140   20.069989    ( 0.0000,  0.0000,  0.0000)
 133 H     10.718914    9.006178   19.654356    ( 0.0000,  0.0000,  0.0000)
 134 H     11.883517    8.924711   18.553809    ( 0.0000,  0.0000,  0.0000)
 135 H      8.469957    8.430834   19.684163    ( 0.0000,  0.0000,  0.0000)
 136 H      9.092434    9.339887   18.540757    ( 0.0000,  0.0000,  0.0000)
 137 H     12.391509    5.872395   20.062876    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330369    7.571981   20.083946    ( 0.0000,  0.0000,  0.0000)
 139 O     15.189719    2.566463   19.556798    ( 0.0000,  0.0000,  0.0000)
 140 O     11.716439    4.510105   19.551989    ( 0.0000,  0.0000,  0.0000)
 141 O      9.046358    0.376662   19.553104    ( 0.0000,  0.0000,  0.0000)
 142 O     12.834146    2.323176   20.437160    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192599    7.019296   19.557092    ( 0.0000,  0.0000,  0.0000)
 144 O     11.743133    8.938540   19.564776    ( 0.0000,  0.0000,  0.0000)
 145 O      9.217615    4.826144   19.687263    ( 0.0000,  0.0000,  0.0000)
 146 O     12.842206    6.736614   20.437641    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:00:24  -2.15   +inf  -540.901790    4             
iter:   2  14:01:22  -2.17  -2.05  -539.516222    4             
iter:   3  14:02:19  -2.93  -2.17  -537.139477    3             
iter:   4  14:03:17  -3.67  -2.69  -537.052433    4             
iter:   5  14:04:14  -4.09  -2.93  -537.022895    3             
iter:   6  14:05:11  -4.08  -3.03  -537.025393    2             
iter:   7  14:06:09  -4.86  -3.01  -537.010542    3             
iter:   8  14:07:06  -4.80  -3.23  -537.001996    3             
iter:   9  14:08:04  -4.37  -3.39  -537.007406    3             
iter:  10  14:09:01  -4.90  -3.40  -536.999047    3             
iter:  11  14:09:58  -6.15  -3.86  -536.999036    3             
iter:  12  14:10:56  -6.37  -3.96  -536.998913    3             
iter:  13  14:11:53  -6.59  -4.05  -536.998997    2             
iter:  14  14:12:51  -5.91  -4.14  -536.998845    3             
iter:  15  14:13:48  -6.97  -4.11  -536.998818    2             
iter:  16  14:14:45  -6.45  -4.26  -536.998938    2             
iter:  17  14:15:43  -7.46  -4.62  -536.998919    2             

Converged after 17 iterations.

Dipole moment: (94.428899, -26.062931, 1.014569) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1229.721080
Potential:     +921.860444
External:        +0.000000
XC:            -250.485781
Entropy (-ST):   -1.069853
Local:          +21.882424
--------------------------
Free energy:   -537.533846
Extrapolated:  -536.998919

Fermi level: -1.91288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.00119    0.35374
  0   592     -1.98819    0.33993
  0   593     -1.88870    0.21993
  0   594     -1.87965    0.20885

  1   591     -2.05923    0.40604
  1   592     -1.99489    0.34713
  1   593     -1.96861    0.31792
  1   594     -1.94840    0.29394


No gap

Forces in eV/Ang:
  0 Cu   -0.00146   -0.00033    0.03600
  1 Cu    0.00174    0.00424    0.04681
  2 Cu    0.00262   -0.00085    0.04554
  3 Cu    0.00123    0.00110    0.04652
  4 Cu   -0.00419   -0.01757   -0.07612
  5 Cu    0.00204   -0.01455   -0.05643
  6 Cu    0.00856   -0.00876   -0.04516
  7 Cu   -0.01547   -0.01992   -0.05660
  8 Cu   -0.00032   -0.00118    0.01061
  9 Cu    0.00823    0.00477    0.01932
 10 Cu   -0.00004   -0.00227    0.01033
 11 Cu   -0.00184    0.01061    0.02307
 12 Cu    0.01006    0.01182    0.02105
 13 Cu    0.00087    0.00419    0.00264
 14 Cu    0.01016    0.00073    0.01661
 15 Cu    0.00293    0.00437    0.00276
 16 Cu   -0.00110    0.00135    0.04643
 17 Cu   -0.00186    0.00090    0.03565
 18 Cu    0.00334    0.00105    0.03760
 19 Cu    0.00049   -0.00141    0.04003
 20 Cu   -0.01953   -0.02270   -0.08273
 21 Cu   -0.02193   -0.01873   -0.06521
 22 Cu    0.00330   -0.01505   -0.04291
 23 Cu   -0.00196   -0.00488    0.01260
 24 Cu   -0.00236    0.00964    0.01108
 25 Cu    0.02044    0.01125    0.03974
 26 Cu    0.00588   -0.00836    0.04055
 27 Cu    0.01130   -0.00568    0.03919
 28 Cu    0.01034   -0.00063    0.01026
 29 Cu    0.01118    0.00151   -0.01102
 30 Cu    0.00209    0.00047    0.04457
 31 Cu   -0.00017    0.00117    0.03730
 32 Cu   -0.01530   -0.00294   -0.10046
 33 Cu   -0.01590   -0.01521   -0.07558
 34 Cu    0.01011    0.00543    0.02933
 35 Cu   -0.00774   -0.00093   -0.00778
 36 Cu    0.00509    0.00105    0.00972
 37 Cu   -0.00133    0.01536    0.01705
 38 Cu   -0.00033    0.00163    0.04492
 39 Cu    0.00134    0.00215    0.04700
 40 Cu   -0.01671   -0.01542   -0.06979
 41 Cu    0.00013   -0.01554   -0.06590
 42 Cu    0.00072   -0.01356   -0.05745
 43 Cu   -0.00288    0.00072    0.00811
 44 Cu    0.00153    0.00623    0.01777
 45 Cu    0.00736    0.00872    0.02226
 46 Cu    0.00106    0.00249    0.00197
 47 Cu    0.00260    0.00751    0.01101
 48 H    -0.03143    0.02390    0.01808
 49 H     0.02529   -0.01085    0.05692
 50 H     0.02675   -0.01765   -0.01700
 51 H     0.00361    0.00530    0.01822
 52 H     0.01096   -0.00013    0.03019
 53 H     0.02586   -0.01370    0.00690
 54 H     0.01023   -0.01300    0.03689
 55 H    -0.00811   -0.03378   -0.05076
 56 H    -0.07146    0.05997   -0.02396
 57 H     0.01680    0.01331    0.01628
 58 H    -0.06526   -0.05424    0.20729
 59 H     0.02740   -0.01572   -0.14920
 60 H     0.01749   -0.02290   -0.00043
 61 H     0.00503    0.03781    0.06418
 62 H     0.05154    0.01205    0.02601
 63 H    -0.00497   -0.00516    0.03266
 64 H     0.02600   -0.09223    0.06751
 65 H     0.04415    0.10897    0.06354
 66 O     0.03068    0.02746   -0.01341
 67 O     0.03811    0.04918    0.00236
 68 O    -0.03838    0.01473   -0.07555
 69 O     0.08122    0.03737    0.09375
 70 O     0.21127   -0.03775   -0.06271
 71 O     0.04097   -0.04325    0.03505
 72 O    -0.07871    0.03279   -0.04915
 73 O    -0.10226    0.05596    0.25032
 74 Cu   -0.00083    0.00155    0.03958
 75 Cu    0.00111    0.00279    0.04728
 76 Cu    0.00172    0.00200    0.04285
 77 Cu    0.00029   -0.00075    0.04378
 78 Cu   -0.01323   -0.00545   -0.03949
 79 Cu    0.01596   -0.00703   -0.08766
 80 Cu    0.00053   -0.03298   -0.06023
 81 Cu    0.00096   -0.01958   -0.03948
 82 Cu   -0.00261    0.00398    0.03506
 83 Cu    0.02085    0.00679   -0.00503
 84 Cu   -0.00333    0.00247    0.01550
 85 Cu   -0.01422    0.01160    0.02933
 86 Cu   -0.00542    0.00297    0.00235
 87 Cu   -0.00109    0.01460    0.00071
 88 Cu   -0.01175    0.00725    0.03705
 89 Cu   -0.00036    0.01325    0.01358
 90 Cu   -0.00129    0.00011    0.04744
 91 Cu   -0.00049    0.00128    0.03953
 92 Cu    0.00252    0.00336    0.03815
 93 Cu    0.00090   -0.00202    0.04558
 94 Cu   -0.00964   -0.02681   -0.04448
 95 Cu    0.00298   -0.01886   -0.04642
 96 Cu   -0.01278   -0.01029   -0.04916
 97 Cu   -0.00581   -0.00731    0.02504
 98 Cu   -0.00120    0.00462    0.00638
 99 Cu    0.00718    0.00101    0.00536
100 Cu    0.00368   -0.00252    0.00888
101 Cu    0.00706    0.00492    0.01702
102 Cu    0.00840    0.00526    0.00976
103 Cu   -0.00719    0.00067   -0.00473
104 Cu   -0.00007   -0.00026    0.04609
105 Cu   -0.00084    0.00372    0.03939
106 Cu   -0.01422   -0.01123   -0.05043
107 Cu   -0.00647    0.01017   -0.05880
108 Cu    0.00377    0.00255    0.00452
109 Cu    0.00313   -0.00243    0.00689
110 Cu   -0.00173    0.01365   -0.07185
111 Cu    0.01012    0.00515    0.01524
112 Cu    0.00089    0.00205    0.04226
113 Cu    0.00248   -0.00015    0.04396
114 Cu   -0.00478   -0.03713   -0.07762
115 Cu    0.01591   -0.01393   -0.07306
116 Cu   -0.00026   -0.02303   -0.04186
117 Cu   -0.00850    0.02157   -0.00341
118 Cu    0.00027   -0.00103    0.03414
119 Cu   -0.01181   -0.00200    0.01227
120 Cu   -0.01354   -0.01297    0.02786
121 Cu    0.00168   -0.00257    0.01606
122 H    -0.04675    0.04993   -0.02731
123 H    -0.01054   -0.00590   -0.00769
124 H     0.04782    0.00236   -0.05605
125 H     0.12970   -0.06054   -0.04388
126 H    -0.04773    0.04489    0.00720
127 H    -0.04727   -0.17554    0.00420
128 H    -0.03759   -0.03250   -0.03498
129 H    -0.05081    0.13073   -0.05412
130 H    -0.08734    0.18540    0.01835
131 H     0.00013   -0.00486   -0.01273
132 H     0.12073   -0.00157   -0.06396
133 H     0.04409    0.01580    0.01326
134 H    -0.01685    0.00628    0.04288
135 H     0.07515    0.08485   -0.03271
136 H    -0.04359   -0.02065    0.05528
137 H    -0.05973   -0.13665   -0.08595
138 H    -0.02827    0.07385   -0.03356
139 O    -0.02179    0.00560    0.00888
140 O     0.10259   -0.06396    0.04717
141 O     0.05940   -0.07108   -0.04878
142 O    -0.03960   -0.03600    0.12148
143 O     0.01381    0.00328   -0.00157
144 O    -0.04303   -0.00824   -0.04819
145 O     0.05214   -0.00121    0.23826
146 O    -0.09578    0.02484    0.18307

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
  /   |                                     |  
 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  HO  H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H Ou  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156393    1.459734   14.181928    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.435248    3.681286   14.176674    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723741    1.464558   14.183811    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010975    3.682463   14.178337    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284981    4.406500   16.284647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005022    2.187007   16.289626    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712516    4.410086   16.257765    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430211    2.180496   16.294017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.721638    5.917173   14.184822    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011794    8.135579   14.182127    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.286435    5.907505   14.172102    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580057    8.144596   14.162254    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572893    6.643858   16.232512    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285268    8.863337   16.283378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000284    6.637696   16.292351    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293577    1.460833   14.177853    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585474    3.693723   14.192070    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148038    4.408806   16.274943    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581693    2.181252   16.260052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156286    5.912199   14.182539    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.435740    8.133512   14.177595    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712179    8.863241   16.258709    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428388    6.633539   16.296911    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146308    8.860797   16.274994    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352014    1.728026   19.665823    ( 0.0000,  0.0000,  0.0000)
  49 H      7.386407    2.625653   18.553114    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129506    2.377478   20.114704    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029237    4.513578   19.653436    ( 0.0000,  0.0000,  0.0000)
  52 H      4.154851    4.412474   18.541803    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761185    4.017860   19.689324    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356705    4.895718   18.533456    ( 0.0000,  0.0000,  0.0000)
  55 H      4.688116    1.428138   20.058806    ( 0.0000,  0.0000,  0.0000)
  56 H      4.628229    3.153178   20.083009    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359600    6.184557   19.668110    ( 0.0000,  0.0000,  0.0000)
  58 H      7.415125    7.070099   18.559113    ( 0.0000,  0.0000,  0.0000)
  59 H      6.699906    6.909500   20.003829    ( 0.0000,  0.0000,  0.0000)
  60 H      3.037025    9.141370   19.643965    ( 0.0000,  0.0000,  0.0000)
  61 H      4.177570    9.011887   18.543872    ( 0.0000,  0.0000,  0.0000)
  62 H      0.774413    8.463894   19.694595    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350004    9.339295   18.529639    ( 0.0000,  0.0000,  0.0000)
  64 H      4.789314    5.945547   20.204338    ( 0.0000,  0.0000,  0.0000)
  65 H      4.683938    7.503628   20.236874    ( 0.0000,  0.0000,  0.0000)
  66 O      7.516412    2.581649   19.553315    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031725    4.426938   19.548973    ( 0.0000,  0.0000,  0.0000)
  68 O      1.316891    0.398054   19.542417    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137194    2.302974   20.467504    ( 0.0000,  0.0000,  0.0000)
  70 O      7.629771    7.013587   19.547023    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041830    9.057827   19.549480    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328066    4.841158   19.546713    ( 0.0000,  0.0000,  0.0000)
  73 O      5.195497    6.758588   20.648708    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872992    1.464634   14.167447    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151387    3.685068   14.191026    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446181    1.465812   14.186167    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.735865    3.677934   14.181878    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009263    4.403298   16.313613    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726619    2.183363   16.310179    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.448704    4.412776   16.249757    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151389    2.177531   16.283866    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.451058    5.917436   14.177191    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731002    8.135976   14.192509    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009065    5.905751   14.193569    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288372    8.138470   14.185181    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291439    6.635304   16.281030    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004242    8.856990   16.319069    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.729745    6.639617   16.309040    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009552    1.452519   14.194091    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291227    3.685819   14.184471    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866791    4.411580   16.306511    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291092    2.181480   16.282491    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876193    5.905802   14.183236    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159580    8.141215   14.167598    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.441160    8.868218   16.275186    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.159416    6.646873   16.259593    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.863759    8.865311   16.248260    ( 0.0000,  0.0000,  0.0000)
 122 H      8.090571    1.744367   19.670967    ( 0.0000,  0.0000,  0.0000)
 123 H     15.070965    2.626651   18.547342    ( 0.0000,  0.0000,  0.0000)
 124 H     13.830319    2.399968   20.070493    ( 0.0000,  0.0000,  0.0000)
 125 H     10.641119    4.655788   19.605895    ( 0.0000,  0.0000,  0.0000)
 126 H     11.901119    4.477916   18.561442    ( 0.0000,  0.0000,  0.0000)
 127 H      8.637465    4.032044   19.692081    ( 0.0000,  0.0000,  0.0000)
 128 H     12.384332    1.466113   20.070960    ( 0.0000,  0.0000,  0.0000)
 129 H     12.290559    3.180753   20.081306    ( 0.0000,  0.0000,  0.0000)
 130 H      8.674022    5.642969   19.632746    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072226    7.076465   18.547770    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836753    6.803714   20.069927    ( 0.0000,  0.0000,  0.0000)
 133 H     10.717395    9.001571   19.660425    ( 0.0000,  0.0000,  0.0000)
 134 H     11.878475    8.925852   18.562759    ( 0.0000,  0.0000,  0.0000)
 135 H      8.474934    8.428688   19.685292    ( 0.0000,  0.0000,  0.0000)
 136 H      9.087661    9.335707   18.546011    ( 0.0000,  0.0000,  0.0000)
 137 H     12.376819    5.852492   20.057701    ( 0.0000,  0.0000,  0.0000)
 138 H     12.321402    7.569727   20.086057    ( 0.0000,  0.0000,  0.0000)
 139 O     15.185531    2.565040   19.560460    ( 0.0000,  0.0000,  0.0000)
 140 O     11.718734    4.519064   19.547140    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036420    0.371078   19.553415    ( 0.0000,  0.0000,  0.0000)
 142 O     12.819372    2.328832   20.447558    ( 0.0000,  0.0000,  0.0000)
 143 O     15.194348    7.018290   19.559841    ( 0.0000,  0.0000,  0.0000)
 144 O     11.734086    8.938305   19.566842    ( 0.0000,  0.0000,  0.0000)
 145 O      9.256272    4.817853   19.739645    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828257    6.732403   20.453966    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:17:19  -2.34   +inf  -539.067410    4             
iter:   2  14:18:16  -2.48  -2.19  -538.204465    4             
iter:   3  14:19:13  -3.24  -2.32  -537.116739    3             
iter:   4  14:20:10  -3.82  -2.79  -537.047603    4             
iter:   5  14:21:08  -4.10  -3.07  -537.025072    3             
iter:   6  14:22:05  -4.40  -3.11  -537.020033    3             
iter:   7  14:23:02  -4.96  -3.18  -537.010824    3             
iter:   8  14:23:59  -4.74  -3.39  -537.008238    3             
iter:   9  14:24:57  -5.09  -3.63  -537.009753    2             
iter:  10  14:25:54  -5.02  -3.46  -537.007400    3             
iter:  11  14:26:51  -6.14  -3.81  -537.006810    2             
iter:  12  14:27:48  -6.01  -3.93  -537.007181    3             
iter:  13  14:28:46  -5.96  -3.97  -537.006741    2             
iter:  14  14:29:43  -6.56  -4.22  -537.006670    3             
iter:  15  14:30:40  -6.71  -4.40  -537.006666    2             
iter:  16  14:31:37  -6.76  -4.43  -537.006586    2             
iter:  17  14:32:35  -7.50  -4.70  -537.006608    2             

Converged after 17 iterations.

Dipole moment: (94.026636, -27.629820, 0.972833) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1229.056866
Potential:     +921.055379
External:        +0.000000
XC:            -250.386286
Entropy (-ST):   -1.069653
Local:          +21.915991
--------------------------
Free energy:   -537.541434
Extrapolated:  -537.006608

Fermi level: -1.92731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01568    0.35380
  0   592     -2.00222    0.33950
  0   593     -1.90201    0.21855
  0   594     -1.89660    0.21191

  1   591     -2.07321    0.40569
  1   592     -2.00888    0.34666
  1   593     -1.98680    0.32225
  1   594     -1.96247    0.29351


No gap

Forces in eV/Ang:
  0 Cu   -0.00095   -0.00003    0.03428
  1 Cu    0.00206    0.00428    0.04375
  2 Cu    0.00273   -0.00085    0.04534
  3 Cu    0.00182    0.00110    0.04572
  4 Cu   -0.00659   -0.01695   -0.10043
  5 Cu   -0.00152   -0.01444   -0.07797
  6 Cu    0.01033   -0.00653   -0.07156
  7 Cu   -0.01583   -0.01688   -0.08232
  8 Cu    0.00145   -0.00027    0.01862
  9 Cu    0.01316    0.00500    0.03492
 10 Cu    0.00542   -0.00147    0.02606
 11 Cu   -0.00006    0.01196    0.04527
 12 Cu    0.00745    0.01777    0.02498
 13 Cu    0.00815    0.00052    0.02200
 14 Cu    0.01863    0.00537    0.02635
 15 Cu    0.01098    0.00552    0.01125
 16 Cu   -0.00094    0.00072    0.04294
 17 Cu   -0.00184    0.00069    0.03212
 18 Cu    0.00367    0.00059    0.03557
 19 Cu    0.00059   -0.00139    0.03636
 20 Cu   -0.02116   -0.02032   -0.11793
 21 Cu   -0.02739   -0.01867   -0.09546
 22 Cu    0.00376   -0.01701   -0.07518
 23 Cu    0.00489   -0.00434    0.03117
 24 Cu   -0.00184    0.01106    0.03861
 25 Cu    0.02283    0.01393    0.08227
 26 Cu    0.00311   -0.00696    0.07965
 27 Cu    0.00481   -0.00678    0.03412
 28 Cu    0.01370   -0.00215    0.02360
 29 Cu    0.02265   -0.00049   -0.01676
 30 Cu    0.00215    0.00084    0.04103
 31 Cu   -0.00029    0.00137    0.03406
 32 Cu   -0.01371    0.00180   -0.13045
 33 Cu   -0.01757   -0.01706   -0.09528
 34 Cu    0.00823    0.00037    0.05124
 35 Cu   -0.00923   -0.00514    0.00577
 36 Cu    0.00234    0.00209    0.00727
 37 Cu   -0.00498    0.01028    0.01497
 38 Cu    0.00013    0.00152    0.04483
 39 Cu    0.00148    0.00207    0.04573
 40 Cu   -0.01893   -0.01612   -0.08710
 41 Cu   -0.00395   -0.01481   -0.09062
 42 Cu   -0.00271   -0.01322   -0.07826
 43 Cu   -0.00101    0.00064    0.01649
 44 Cu    0.00697    0.00566    0.03553
 45 Cu    0.01903    0.00612    0.02789
 46 Cu    0.01120    0.00230   -0.00206
 47 Cu    0.00327    0.00266    0.00360
 48 H    -0.02107   -0.02468    0.02411
 49 H     0.00000    0.01467   -0.06994
 50 H     0.02670   -0.02119   -0.03108
 51 H    -0.10170    0.04467    0.05207
 52 H     0.02936    0.03024    0.09524
 53 H     0.01100   -0.08418    0.01557
 54 H     0.02880   -0.02166   -0.07666
 55 H     0.12277    0.17466    0.06857
 56 H     0.06419   -0.12847    0.07597
 57 H     0.04766   -0.04511    0.01436
 58 H     0.01450   -0.06974    0.30398
 59 H     0.09931    0.01135   -0.07738
 60 H    -0.05479   -0.07815    0.01746
 61 H     0.00211    0.01305    0.14968
 62 H     0.00974   -0.08815    0.04179
 63 H     0.00889   -0.00784   -0.13005
 64 H     0.19975    0.25472    0.31122
 65 H    -0.06039    0.33802   -0.00364
 66 O     0.01426    0.11408    0.09142
 67 O     0.17379    0.00317   -0.08629
 68 O     0.02435    0.16109    0.08386
 69 O    -0.23536    0.01452   -0.14713
 70 O     0.00125   -0.09334   -0.16300
 71 O     0.12181    0.01473   -0.08709
 72 O    -0.07822    0.13095    0.05772
 73 O    -0.09458   -0.56314   -0.33992
 74 Cu   -0.00126    0.00212    0.03865
 75 Cu    0.00037    0.00235    0.04687
 76 Cu    0.00151    0.00245    0.04019
 77 Cu   -0.00005   -0.00067    0.04222
 78 Cu   -0.01077   -0.00572   -0.05990
 79 Cu    0.01920   -0.00410   -0.10917
 80 Cu    0.00245   -0.03441   -0.07613
 81 Cu    0.00201   -0.01925   -0.05391
 82 Cu   -0.00072    0.00071    0.05625
 83 Cu    0.02135    0.00936    0.01347
 84 Cu   -0.00552   -0.00403    0.02638
 85 Cu   -0.01576    0.01457    0.04857
 86 Cu   -0.01078    0.00799    0.00544
 87 Cu   -0.00646    0.01626   -0.00004
 88 Cu   -0.01039    0.00275    0.01892
 89 Cu   -0.00060    0.01742    0.02161
 90 Cu   -0.00112    0.00013    0.04743
 91 Cu   -0.00031    0.00139    0.03988
 92 Cu    0.00163    0.00261    0.03661
 93 Cu    0.00107   -0.00176    0.04482
 94 Cu   -0.00935   -0.02680   -0.05831
 95 Cu    0.00909   -0.02049   -0.06987
 96 Cu   -0.01221   -0.01090   -0.06552
 97 Cu   -0.01473   -0.00792    0.05875
 98 Cu   -0.00280    0.00547    0.01410
 99 Cu    0.00522    0.00407    0.01393
100 Cu    0.00449   -0.00325    0.01742
101 Cu    0.00108    0.00225    0.02038
102 Cu    0.00502    0.00594    0.00754
103 Cu   -0.01568   -0.00619   -0.00374
104 Cu   -0.00016   -0.00028    0.04666
105 Cu   -0.00060    0.00345    0.03967
106 Cu   -0.01370   -0.01200   -0.06684
107 Cu   -0.00588    0.01236   -0.08191
108 Cu   -0.00088    0.00775    0.01531
109 Cu   -0.00002   -0.00341    0.01740
110 Cu   -0.01094    0.00868   -0.07810
111 Cu    0.00359    0.00884    0.01367
112 Cu    0.00031    0.00125    0.03949
113 Cu    0.00182   -0.00018    0.04171
114 Cu    0.00024   -0.03466   -0.10937
115 Cu    0.02036   -0.00983   -0.09651
116 Cu    0.00343   -0.02472   -0.07066
117 Cu   -0.00834    0.02673    0.02848
118 Cu   -0.00002   -0.00218    0.05373
119 Cu   -0.01816   -0.00729    0.00815
120 Cu   -0.01222   -0.00626    0.04393
121 Cu   -0.00555   -0.00655    0.02751
122 H    -0.00373   -0.03920   -0.00268
123 H    -0.00921   -0.01805    0.04412
124 H    -0.13498   -0.06232    0.04260
125 H     0.12831   -0.06211   -0.00831
126 H     0.03565    0.03398   -0.29158
127 H     0.07607    0.00160    0.00603
128 H     0.03078    0.08585    0.02468
129 H     0.11426   -0.11558    0.05053
130 H     0.09960   -0.06601    0.04724
131 H     0.01518   -0.02080    0.03964
132 H    -0.21281    0.00386    0.11539
133 H    -0.15335    0.03457    0.00255
134 H    -0.01774    0.00483   -0.13602
135 H    -0.07381   -0.14085   -0.00035
136 H    -0.04469   -0.01936   -0.07961
137 H     0.08763    0.21011    0.08588
138 H     0.04414   -0.07479    0.05200
139 O    -0.07252    0.07897   -0.06861
140 O     0.02289   -0.07243    0.34581
141 O     0.30518    0.21477    0.05003
142 O    -0.05177    0.16376   -0.19547
143 O    -0.09061    0.05907   -0.06049
144 O     0.17136   -0.00758    0.11200
145 O    -0.41513    0.06415    0.36051
146 O     0.08451   -0.19917   -0.31188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H Ou  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156608    1.459481   14.183743    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.435826    3.680832   14.179183    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724385    1.464095   14.186800    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011256    3.681489   14.181547    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284291    4.404946   16.288656    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005402    2.185558   16.294345    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712474    4.409239   16.260777    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430232    2.179558   16.296788    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722589    5.916511   14.187446    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012118    8.134701   14.185671    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.286524    5.906521   14.176369    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579409    8.143941   14.166477    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572228    6.642569   16.235284    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285113    8.862219   16.288595    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000642    6.636471   16.297146    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293121    1.459308   14.180918    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584964    3.692345   14.194437    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147469    4.407928   16.276482    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580795    2.179274   16.262448    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156625    5.911865   14.184251    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.436374    8.132925   14.179873    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712404    8.861960   16.261253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428792    6.632553   16.299508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146089    8.859719   16.276550    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353318    1.727003   19.663359    ( 0.0000,  0.0000,  0.0000)
  49 H      7.381239    2.626703   18.550895    ( 0.0000,  0.0000,  0.0000)
  50 H      6.132893    2.375495   20.106740    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029388    4.519880   19.652175    ( 0.0000,  0.0000,  0.0000)
  52 H      4.158235    4.420609   18.540771    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766444    4.016579   19.688603    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360938    4.895706   18.531341    ( 0.0000,  0.0000,  0.0000)
  55 H      4.690866    1.432268   20.059396    ( 0.0000,  0.0000,  0.0000)
  56 H      4.630439    3.148023   20.081437    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358620    6.183068   19.665553    ( 0.0000,  0.0000,  0.0000)
  58 H      7.405265    7.072637   18.561664    ( 0.0000,  0.0000,  0.0000)
  59 H      6.678751    6.913527   20.004086    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035341    9.125349   19.642845    ( 0.0000,  0.0000,  0.0000)
  61 H      4.176312    8.998029   18.541628    ( 0.0000,  0.0000,  0.0000)
  62 H      0.775964    8.462659   19.692584    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355779    9.340478   18.528758    ( 0.0000,  0.0000,  0.0000)
  64 H      4.780379    5.944055   20.183605    ( 0.0000,  0.0000,  0.0000)
  65 H      4.679020    7.507943   20.214634    ( 0.0000,  0.0000,  0.0000)
  66 O      7.509193    2.578046   19.553209    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032289    4.425586   19.546652    ( 0.0000,  0.0000,  0.0000)
  68 O      1.318500    0.399276   19.543904    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137436    2.302017   20.462218    ( 0.0000,  0.0000,  0.0000)
  70 O      7.610885    7.019419   19.549426    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041392    9.051632   19.545684    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327694    4.844901   19.546495    ( 0.0000,  0.0000,  0.0000)
  73 O      5.192526    6.753964   20.615357    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872593    1.463364   14.170281    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150433    3.684225   14.193658    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445284    1.464623   14.188104    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.735063    3.677567   14.184066    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008052    4.402650   16.316534    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725313    2.182014   16.312822    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.447926    4.410940   16.251440    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150610    2.175952   16.286659    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.449441    5.916815   14.180975    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730256    8.135244   14.194149    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008223    5.905559   14.195310    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288267    8.138167   14.186828    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290559    6.634294   16.282421    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003124    8.855948   16.320803    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728324    6.638222   16.312063    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008653    1.452421   14.195909    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290643    3.685644   14.186337    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865383    4.409566   16.309758    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290236    2.180690   16.283762    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875667    5.905147   14.187353    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158619    8.140152   14.170419    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439902    8.866668   16.277196    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158782    6.646396   16.264142    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.862980    8.864121   16.251922    ( 0.0000,  0.0000,  0.0000)
 122 H      8.086745    1.740725   19.669858    ( 0.0000,  0.0000,  0.0000)
 123 H     15.070705    2.626585   18.546517    ( 0.0000,  0.0000,  0.0000)
 124 H     13.835117    2.395051   20.070559    ( 0.0000,  0.0000,  0.0000)
 125 H     10.646894    4.651408   19.608108    ( 0.0000,  0.0000,  0.0000)
 126 H     11.900038    4.475476   18.559367    ( 0.0000,  0.0000,  0.0000)
 127 H      8.617834    4.040797   19.690182    ( 0.0000,  0.0000,  0.0000)
 128 H     12.390852    1.463927   20.069819    ( 0.0000,  0.0000,  0.0000)
 129 H     12.299125    3.171949   20.080940    ( 0.0000,  0.0000,  0.0000)
 130 H      8.659378    5.645928   19.632277    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071527    7.076583   18.547182    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838611    6.806664   20.069955    ( 0.0000,  0.0000,  0.0000)
 133 H     10.718092    9.003686   19.657639    ( 0.0000,  0.0000,  0.0000)
 134 H     11.880790    8.925328   18.558650    ( 0.0000,  0.0000,  0.0000)
 135 H      8.472649    8.429673   19.684774    ( 0.0000,  0.0000,  0.0000)
 136 H      9.089852    9.337626   18.543599    ( 0.0000,  0.0000,  0.0000)
 137 H     12.383563    5.861629   20.060077    ( 0.0000,  0.0000,  0.0000)
 138 H     12.325519    7.570762   20.085088    ( 0.0000,  0.0000,  0.0000)
 139 O     15.187454    2.565693   19.558779    ( 0.0000,  0.0000,  0.0000)
 140 O     11.717680    4.514951   19.549366    ( 0.0000,  0.0000,  0.0000)
 141 O      9.040982    0.373642   19.553272    ( 0.0000,  0.0000,  0.0000)
 142 O     12.826155    2.326235   20.442784    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193545    7.018752   19.558579    ( 0.0000,  0.0000,  0.0000)
 144 O     11.738239    8.938413   19.565893    ( 0.0000,  0.0000,  0.0000)
 145 O      9.238524    4.821660   19.715596    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834661    6.734336   20.446471    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:34:10  -3.02   +inf  -537.522871    4             
iter:   2  14:35:08  -3.09  -2.50  -537.308684    4             
iter:   3  14:36:05  -3.87  -2.63  -537.047027    3             
iter:   4  14:37:02  -4.42  -3.11  -537.029061    3             
iter:   5  14:38:00  -4.67  -3.40  -537.021466    3             
iter:   6  14:38:57  -5.03  -3.38  -537.019951    3             
iter:   7  14:39:54  -5.72  -3.46  -537.017902    2             
iter:   8  14:40:52  -5.30  -3.66  -537.017639    3             
iter:   9  14:41:49  -5.45  -3.92  -537.019288    3             
iter:  10  14:42:47  -5.57  -3.73  -537.017039    3             
iter:  11  14:43:44  -6.72  -4.12  -537.017061    2             
iter:  12  14:44:41  -6.89  -4.31  -537.016952    2             
iter:  13  14:45:39  -6.64  -4.28  -537.017138    2             
iter:  14  14:46:36  -6.99  -4.52  -537.017052    2             
iter:  15  14:47:33  -7.59  -4.68  -537.017026    2             

Converged after 15 iterations.

Dipole moment: (94.211670, -26.952644, 0.992512) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1229.371052
Potential:     +921.427130
External:        +0.000000
XC:            -250.434543
Entropy (-ST):   -1.069798
Local:          +21.896339
--------------------------
Free energy:   -537.551925
Extrapolated:  -537.017026

Fermi level: -1.92121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.00952    0.35373
  0   592     -1.99634    0.33973
  0   593     -1.89645    0.21921
  0   594     -1.88942    0.21060

  1   591     -2.06733    0.40586
  1   592     -2.00295    0.34685
  1   593     -1.97894    0.32023
  1   594     -1.95658    0.29376


No gap

Forces in eV/Ang:
  0 Cu   -0.00196   -0.00031    0.03317
  1 Cu    0.00130    0.00430    0.04391
  2 Cu    0.00200   -0.00096    0.04241
  3 Cu    0.00065    0.00112    0.04356
  4 Cu   -0.00495   -0.01704   -0.08922
  5 Cu    0.00057   -0.01451   -0.06872
  6 Cu    0.00952   -0.00719   -0.05833
  7 Cu   -0.01538   -0.01839   -0.07002
  8 Cu    0.00162   -0.00056    0.01702
  9 Cu    0.01133    0.00455    0.02856
 10 Cu    0.00289   -0.00134    0.01830
 11 Cu   -0.00067    0.01084    0.03260
 12 Cu    0.00967    0.01414    0.02134
 13 Cu    0.00387    0.00142    0.00871
 14 Cu    0.01223    0.00250    0.01827
 15 Cu    0.00490    0.00500    0.00208
 16 Cu   -0.00119    0.00131    0.04381
 17 Cu   -0.00159    0.00075    0.03298
 18 Cu    0.00276    0.00095    0.03482
 19 Cu    0.00009   -0.00141    0.03663
 20 Cu   -0.02036   -0.02179   -0.10108
 21 Cu   -0.02435   -0.01854   -0.08097
 22 Cu    0.00337   -0.01595   -0.05956
 23 Cu    0.00152   -0.00486    0.02026
 24 Cu   -0.00187    0.01093    0.02261
 25 Cu    0.02182    0.01232    0.05823
 26 Cu    0.00464   -0.00675    0.06001
 27 Cu    0.01047   -0.00560    0.03370
 28 Cu    0.01307   -0.00072    0.01425
 29 Cu    0.01585    0.00142   -0.01342
 30 Cu    0.00191    0.00038    0.04174
 31 Cu   -0.00004    0.00136    0.03462
 32 Cu   -0.01472   -0.00055   -0.11594
 33 Cu   -0.01652   -0.01610   -0.08762
 34 Cu    0.00954    0.00311    0.03991
 35 Cu   -0.00888   -0.00369   -0.00245
 36 Cu    0.00278    0.00044    0.00322
 37 Cu   -0.00012    0.01175    0.00814
 38 Cu   -0.00078    0.00165    0.04179
 39 Cu    0.00061    0.00206    0.04392
 40 Cu   -0.01761   -0.01583   -0.08057
 41 Cu   -0.00140   -0.01534   -0.07943
 42 Cu   -0.00052   -0.01328   -0.06937
 43 Cu   -0.00101    0.00082    0.01381
 44 Cu    0.00440    0.00625    0.02751
 45 Cu    0.01180    0.00778    0.02343
 46 Cu    0.00486    0.00283   -0.00270
 47 Cu    0.00253    0.00570    0.00145
 48 H    -0.02602   -0.00275    0.02159
 49 H     0.01082    0.00369   -0.01122
 50 H     0.02208   -0.01960   -0.02350
 51 H    -0.05404    0.02818    0.03716
 52 H     0.02208    0.01768    0.06344
 53 H     0.01752   -0.05329    0.01228
 54 H     0.02074   -0.01793   -0.02480
 55 H     0.06593    0.08490    0.01584
 56 H     0.00454   -0.04499    0.03141
 57 H     0.03263   -0.01887    0.01546
 58 H    -0.02554   -0.06221    0.25888
 59 H     0.06305    0.00055   -0.10799
 60 H    -0.02381   -0.05555    0.00973
 61 H     0.00350    0.02242    0.10914
 62 H     0.02865   -0.04291    0.03479
 63 H     0.00361   -0.00649   -0.05474
 64 H     0.11956    0.09586    0.19435
 65 H    -0.01345    0.23336    0.02509
 66 O     0.01929    0.07645    0.04841
 67 O     0.11815    0.02602   -0.03675
 68 O    -0.00453    0.09253    0.01673
 69 O    -0.09056    0.02464   -0.03846
 70 O     0.09295   -0.07637   -0.11050
 71 O     0.08997   -0.01106   -0.02678
 72 O    -0.08023    0.08850    0.01491
 73 O    -0.09888   -0.28658   -0.04418
 74 Cu   -0.00018    0.00156    0.03669
 75 Cu    0.00137    0.00268    0.04420
 76 Cu    0.00218    0.00187    0.04024
 77 Cu    0.00106   -0.00056    0.04121
 78 Cu   -0.01220   -0.00519   -0.05194
 79 Cu    0.01732   -0.00564   -0.09986
 80 Cu    0.00142   -0.03349   -0.07113
 81 Cu    0.00135   -0.01949   -0.04928
 82 Cu   -0.00232    0.00216    0.04741
 83 Cu    0.01994    0.00783    0.00486
 84 Cu   -0.00586   -0.00108    0.02238
 85 Cu   -0.01520    0.01316    0.04006
 86 Cu   -0.00744    0.00479    0.00451
 87 Cu   -0.00428    0.01528    0.00174
 88 Cu   -0.01275    0.00385    0.02321
 89 Cu    0.00023    0.01548    0.01487
 90 Cu   -0.00118    0.00024    0.04425
 91 Cu   -0.00077    0.00124    0.03650
 92 Cu    0.00295    0.00317    0.03499
 93 Cu    0.00150   -0.00208    0.04239
 94 Cu   -0.00969   -0.02693   -0.05423
 95 Cu    0.00586   -0.01960   -0.06105
 96 Cu   -0.01254   -0.01055   -0.06001
 97 Cu   -0.01139   -0.00729    0.04271
 98 Cu   -0.00254    0.00508    0.01056
 99 Cu    0.00655    0.00250    0.01015
100 Cu    0.00530   -0.00267    0.01464
101 Cu    0.00333    0.00344    0.01736
102 Cu    0.00667    0.00603    0.01006
103 Cu   -0.01156   -0.00245   -0.00183
104 Cu    0.00007   -0.00044    0.04307
105 Cu   -0.00103    0.00361    0.03627
106 Cu   -0.01384   -0.01168   -0.06118
107 Cu   -0.00654    0.01180   -0.07102
108 Cu    0.00201    0.00529    0.01119
109 Cu    0.00257   -0.00311    0.01396
110 Cu   -0.00354    0.01011   -0.07689
111 Cu    0.00653    0.00754    0.01276
112 Cu    0.00124    0.00190    0.03968
113 Cu    0.00296   -0.00034    0.04121
114 Cu   -0.00246   -0.03622   -0.09461
115 Cu    0.01791   -0.01207   -0.08715
116 Cu    0.00123   -0.02377   -0.05801
117 Cu   -0.00875    0.02448    0.01184
118 Cu   -0.00091   -0.00120    0.04530
119 Cu   -0.01604   -0.00384    0.00663
120 Cu   -0.01193   -0.00958    0.03361
121 Cu   -0.00038   -0.00319    0.01347
122 H    -0.02372    0.00145   -0.01357
123 H    -0.01051   -0.01224    0.02004
124 H    -0.05174   -0.03327   -0.00195
125 H     0.13693   -0.06240   -0.02463
126 H    -0.00318    0.03902   -0.14995
127 H     0.01030   -0.08565    0.00253
128 H     0.00120    0.03191   -0.00246
129 H     0.04239   -0.00774    0.00467
130 H     0.00621    0.05543    0.03044
131 H     0.00736   -0.01352    0.01561
132 H    -0.06410    0.00158    0.03421
133 H    -0.06069    0.02637    0.00741
134 H    -0.01644    0.00534   -0.05283
135 H    -0.00517   -0.03491   -0.01456
136 H    -0.04377   -0.01947   -0.01720
137 H     0.02619    0.06155    0.01036
138 H     0.01263   -0.00763    0.01255
139 O    -0.05505    0.04570   -0.02838
140 O     0.05724   -0.06662    0.22038
141 O     0.18942    0.08264    0.01079
142 O    -0.04368    0.07569   -0.04889
143 O    -0.05037    0.03218   -0.02703
144 O     0.07998   -0.00901    0.04367
145 O    -0.19420    0.03625    0.34648
146 O     0.00710   -0.10413   -0.08816

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  HO  H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.156178    1.460116   14.180399    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.435365    3.682521   14.175060    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722898    1.465213   14.180315    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010446    3.685270   14.175949    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287243    4.410569   16.280173    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004738    2.189736   16.282407    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713861    4.411787   16.254598    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430671    2.182648   16.289521    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.720126    5.917849   14.182179    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011057    8.138208   14.178055    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288488    5.910458   14.170311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581641    8.145038   14.160739    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575287    6.645469   16.231774    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286891    8.865181   16.276026    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001246    6.639993   16.282825    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295346    1.463802   14.176444    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585394    3.695769   14.187492    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149308    4.410358   16.272701    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583291    2.186044   16.257114    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155586    5.912837   14.180896    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.435087    8.135170   14.176305    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712968    8.866305   16.256858    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428150    6.635522   16.292247    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146962    8.863266   16.272538    ( 0.0000,  0.0000,  0.0000)
  48 H      0.346803    1.729753   19.672394    ( 0.0000,  0.0000,  0.0000)
  49 H      7.396335    2.624329   18.553438    ( 0.0000,  0.0000,  0.0000)
  50 H      6.125944    2.379796   20.126421    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024803    4.505709   19.658882    ( 0.0000,  0.0000,  0.0000)
  52 H      4.151599    4.400278   18.545780    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753646    4.015223   19.691564    ( 0.0000,  0.0000,  0.0000)
  54 H      1.351327    4.894046   18.532141    ( 0.0000,  0.0000,  0.0000)
  55 H      4.690926    1.430511   20.060304    ( 0.0000,  0.0000,  0.0000)
  56 H      4.626132    3.157525   20.089463    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364130    6.185562   19.674160    ( 0.0000,  0.0000,  0.0000)
  58 H      7.427742    7.059524   18.570948    ( 0.0000,  0.0000,  0.0000)
  59 H      6.745126    6.901611   19.991284    ( 0.0000,  0.0000,  0.0000)
  60 H      3.037637    9.163488   19.647072    ( 0.0000,  0.0000,  0.0000)
  61 H      4.181044    9.038007   18.553846    ( 0.0000,  0.0000,  0.0000)
  62 H      0.774583    8.461781   19.701359    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340227    9.336541   18.522634    ( 0.0000,  0.0000,  0.0000)
  64 H      4.814503    5.957137   20.257964    ( 0.0000,  0.0000,  0.0000)
  65 H      4.689245    7.518935   20.276636    ( 0.0000,  0.0000,  0.0000)
  66 O      7.530046    2.596287   19.560260    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040795    4.431618   19.554441    ( 0.0000,  0.0000,  0.0000)
  68 O      1.314407    0.405136   19.544796    ( 0.0000,  0.0000,  0.0000)
  69 O      5.125242    2.305757   20.470699    ( 0.0000,  0.0000,  0.0000)
  70 O      7.670455    6.996192   19.543241    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051077    9.067690   19.559020    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322076    4.842382   19.551447    ( 0.0000,  0.0000,  0.0000)
  73 O      5.195758    6.740386   20.703444    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873409    1.467078   14.167231    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155089    3.687288   14.186656    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447161    1.467818   14.185052    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.735740    3.679915   14.182091    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010592    4.404886   16.309081    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728492    2.187294   16.305895    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.448576    4.416454   16.250019    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152735    2.181962   16.280810    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.452765    5.917813   14.174744    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.732043    8.137742   14.190719    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.011209    5.906291   14.191550    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289094    8.138737   14.183727    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293293    6.637414   16.280553    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006841    8.859421   16.317208    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.731059    6.641804   16.303714    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011367    1.453207   14.191998    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292520    3.685811   14.182567    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868984    4.416161   16.292808    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293224    2.183671   16.281796    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876183    5.909472   14.176883    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.161141    8.142898   14.167228    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.441744    8.870554   16.272528    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.159194    6.646432   16.255511    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865097    8.867079   16.243578    ( 0.0000,  0.0000,  0.0000)
 122 H      8.096029    1.749645   19.671635    ( 0.0000,  0.0000,  0.0000)
 123 H     15.070243    2.625700   18.550426    ( 0.0000,  0.0000,  0.0000)
 124 H     13.815212    2.405236   20.070777    ( 0.0000,  0.0000,  0.0000)
 125 H     10.643841    4.656289   19.601183    ( 0.0000,  0.0000,  0.0000)
 126 H     11.902686    4.486167   18.554144    ( 0.0000,  0.0000,  0.0000)
 127 H      8.675463    4.015001   19.695527    ( 0.0000,  0.0000,  0.0000)
 128 H     12.373200    1.473731   20.072944    ( 0.0000,  0.0000,  0.0000)
 129 H     12.280666    3.193920   20.083214    ( 0.0000,  0.0000,  0.0000)
 130 H      8.701956    5.636120   19.637590    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074053    7.075081   18.549761    ( 0.0000,  0.0000,  0.0000)
 132 H     13.824431    6.798744   20.074479    ( 0.0000,  0.0000,  0.0000)
 133 H     10.709464    9.000418   19.666091    ( 0.0000,  0.0000,  0.0000)
 134 H     11.872911    8.927298   18.562989    ( 0.0000,  0.0000,  0.0000)
 135 H      8.478737    8.422496   19.685043    ( 0.0000,  0.0000,  0.0000)
 136 H      9.079711    9.330612   18.545372    ( 0.0000,  0.0000,  0.0000)
 137 H     12.368279    5.844580   20.055527    ( 0.0000,  0.0000,  0.0000)
 138 H     12.315869    7.566063   20.089409    ( 0.0000,  0.0000,  0.0000)
 139 O     15.176544    2.568094   19.560789    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727980    4.519674   19.558889    ( 0.0000,  0.0000,  0.0000)
 141 O      9.046955    0.376185   19.557346    ( 0.0000,  0.0000,  0.0000)
 142 O     12.803893    2.341916   20.449082    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190401    7.020239   19.559937    ( 0.0000,  0.0000,  0.0000)
 144 O     11.735958    8.937227   19.574292    ( 0.0000,  0.0000,  0.0000)
 145 O      9.262376    4.815819   19.815081    ( 0.0000,  0.0000,  0.0000)
 146 O     12.820127    6.717902   20.455372    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:09  -2.20   +inf  -539.399162    34            
iter:   2  14:50:06  -2.40  -2.16  -538.374640    4             
iter:   3  14:51:04  -3.15  -2.29  -537.137746    4             
iter:   4  14:52:01  -3.71  -2.72  -537.040155    4             
iter:   5  14:52:58  -3.84  -3.01  -537.022106    3             
iter:   6  14:53:56  -4.33  -2.99  -537.017023    3             
iter:   7  14:54:53  -4.37  -3.08  -536.996065    3             
iter:   8  14:55:50  -4.78  -3.46  -536.994981    3             
iter:   9  14:56:48  -5.10  -3.55  -536.996157    3             
iter:  10  14:57:45  -4.78  -3.45  -536.995617    3             
iter:  11  14:58:42  -5.93  -3.70  -536.993614    3             
iter:  12  14:59:40  -5.47  -3.91  -536.994005    3             
iter:  13  15:00:37  -5.97  -3.93  -536.993618    3             
iter:  14  15:01:34  -6.18  -4.20  -536.993327    2             
iter:  15  15:02:32  -6.50  -4.29  -536.993178    2             
iter:  16  15:03:29  -7.02  -4.52  -536.993166    2             
iter:  17  15:04:27  -7.26  -4.69  -536.993222    2             
iter:  18  15:05:24  -7.77  -4.88  -536.993216    2             

Converged after 18 iterations.

Dipole moment: (93.482325, -28.216379, 0.918439) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.127050
Potential:     +922.472691
External:        +0.000000
XC:            -249.722149
Entropy (-ST):   -1.069690
Local:          +21.918137
--------------------------
Free energy:   -537.528061
Extrapolated:  -536.993216

Fermi level: -1.94886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.03805    0.35464
  0   592     -2.02289    0.33853
  0   593     -1.92312    0.21800
  0   594     -1.91952    0.21358

  1   591     -2.09423    0.40528
  1   592     -2.03070    0.34694
  1   593     -2.01091    0.32516
  1   594     -1.98417    0.29368


No gap

Forces in eV/Ang:
  0 Cu   -0.00164   -0.00032    0.03222
  1 Cu    0.00151    0.00408    0.04232
  2 Cu    0.00205   -0.00078    0.04142
  3 Cu    0.00076    0.00109    0.04295
  4 Cu   -0.00569   -0.01493   -0.10836
  5 Cu   -0.00211   -0.01509   -0.08803
  6 Cu    0.00843   -0.00566   -0.08080
  7 Cu   -0.01271   -0.01362   -0.09066
  8 Cu    0.00475    0.00315    0.02186
  9 Cu    0.01342    0.00181    0.03779
 10 Cu    0.01222    0.00322    0.03459
 11 Cu    0.00702    0.00835    0.04854
 12 Cu    0.00513    0.00945    0.02956
 13 Cu    0.01347   -0.00270    0.04062
 14 Cu    0.01242    0.00684    0.03099
 15 Cu    0.01316    0.00429    0.02393
 16 Cu   -0.00109    0.00106    0.04258
 17 Cu   -0.00150    0.00075    0.03183
 18 Cu    0.00267    0.00065    0.03368
 19 Cu    0.00044   -0.00102    0.03603
 20 Cu   -0.01919   -0.01901   -0.12532
 21 Cu   -0.02513   -0.01555   -0.10037
 22 Cu    0.00066   -0.01525   -0.08975
 23 Cu    0.01363    0.00088    0.03366
 24 Cu    0.00252    0.00901    0.04669
 25 Cu    0.01409    0.00858    0.07737
 26 Cu   -0.00241    0.00251    0.07561
 27 Cu    0.00228   -0.00249    0.03135
 28 Cu    0.01353    0.00425    0.04232
 29 Cu    0.02181    0.00330    0.00674
 30 Cu    0.00182    0.00033    0.04094
 31 Cu   -0.00042    0.00152    0.03369
 32 Cu   -0.01222    0.00295   -0.13193
 33 Cu   -0.01635   -0.01740   -0.10330
 34 Cu    0.00190   -0.00561    0.04589
 35 Cu   -0.00571   -0.00633    0.01110
 36 Cu    0.00253    0.00493    0.01740
 37 Cu   -0.00643    0.00236    0.02549
 38 Cu   -0.00027    0.00145    0.04097
 39 Cu    0.00077    0.00210    0.04301
 40 Cu   -0.01793   -0.01599   -0.09432
 41 Cu   -0.00497   -0.01424   -0.09933
 42 Cu   -0.00290   -0.01316   -0.08674
 43 Cu    0.00377    0.00088    0.02082
 44 Cu    0.01246    0.00165    0.03887
 45 Cu    0.01782    0.00367    0.03051
 46 Cu    0.01531    0.00355    0.00674
 47 Cu    0.00695    0.00245    0.01762
 48 H    -0.08225    0.05495    0.00134
 49 H    -0.00432    0.06341    0.14597
 50 H    -0.14836    0.01231    0.03169
 51 H     0.33336    0.05287    0.03014
 52 H     0.06146    0.05569    0.14647
 53 H     0.06231    0.01586    0.01248
 54 H     0.02874   -0.02045    0.11916
 55 H     0.00727    0.08280    0.02846
 56 H    -0.02825   -0.00397   -0.01072
 57 H    -0.07733    0.09127   -0.01892
 58 H     0.08035   -0.04722   -0.09432
 59 H     0.02700   -0.04065    0.19365
 60 H     0.20605   -0.13965    0.03669
 61 H     0.05015   -0.03571    0.08608
 62 H     0.11433    0.09622    0.01729
 63 H     0.01172    0.00539    0.15109
 64 H    -0.37757   -0.73663   -0.31441
 65 H     0.44371   -0.58174    0.41605
 66 O    -0.00981   -0.08672   -0.18718
 67 O    -0.35834   -0.04486   -0.12944
 68 O    -0.05648   -0.05699   -0.18118
 69 O     0.26286    0.01862   -0.07711
 70 O    -0.21223    0.06615    0.04236
 71 O    -0.23969    0.00747   -0.06671
 72 O    -0.07831    0.01725   -0.14638
 73 O     0.05486    1.49598   -0.38606
 74 Cu   -0.00025    0.00157    0.03588
 75 Cu    0.00084    0.00266    0.04327
 76 Cu    0.00194    0.00164    0.03930
 77 Cu    0.00120   -0.00012    0.04073
 78 Cu   -0.00662   -0.00566   -0.07001
 79 Cu    0.01807   -0.00309   -0.11054
 80 Cu    0.00077   -0.03261   -0.08110
 81 Cu    0.00126   -0.01817   -0.05993
 82 Cu    0.00332   -0.00042    0.05051
 83 Cu    0.00553    0.00646    0.02164
 84 Cu   -0.00748   -0.00828    0.02780
 85 Cu   -0.00731    0.01026    0.04166
 86 Cu   -0.01039    0.01390    0.01921
 87 Cu   -0.01023    0.00548    0.01293
 88 Cu   -0.00384   -0.00207    0.03188
 89 Cu   -0.00176    0.01313    0.02720
 90 Cu   -0.00122    0.00015    0.04331
 91 Cu   -0.00072    0.00151    0.03589
 92 Cu    0.00242    0.00260    0.03414
 93 Cu    0.00148   -0.00173    0.04137
 94 Cu   -0.00933   -0.02658   -0.06596
 95 Cu    0.01040   -0.02129   -0.07786
 96 Cu   -0.01171   -0.01157   -0.07514
 97 Cu   -0.02040    0.00068    0.06394
 98 Cu   -0.00354    0.00230    0.02036
 99 Cu   -0.00126    0.00734    0.01994
100 Cu    0.00260   -0.00183    0.02399
101 Cu   -0.00202   -0.00041    0.01600
102 Cu   -0.00345    0.00736    0.00924
103 Cu   -0.01767   -0.00575    0.01096
104 Cu    0.00005   -0.00072    0.04243
105 Cu   -0.00067    0.00332    0.03548
106 Cu   -0.01286   -0.01249   -0.07527
107 Cu   -0.00538    0.01175   -0.09001
108 Cu   -0.00697    0.01177    0.02561
109 Cu   -0.00422   -0.00221    0.02517
110 Cu   -0.01600   -0.00365   -0.05674
111 Cu    0.00074    0.00610    0.01006
112 Cu    0.00103    0.00167    0.03848
113 Cu    0.00252   -0.00028    0.04014
114 Cu    0.00212   -0.02855   -0.12079
115 Cu    0.01929   -0.00829   -0.10241
116 Cu    0.00557   -0.02289   -0.08545
117 Cu   -0.00232    0.01999    0.04408
118 Cu   -0.00129   -0.00350    0.04757
119 Cu   -0.01351   -0.00610    0.01906
120 Cu   -0.00472    0.00757    0.05180
121 Cu   -0.00572    0.00140    0.04575
122 H    -0.03315    0.04663    0.05336
123 H    -0.03570   -0.00873   -0.05526
124 H    -0.18923   -0.03337    0.07777
125 H     0.11760   -0.04926    0.16437
126 H     0.01152    0.02709    0.27041
127 H    -0.09771    0.06162    0.01496
128 H     0.04021    0.15787    0.06313
129 H     0.05408   -0.02644   -0.00512
130 H    -0.08842   -0.03156    0.03610
131 H     0.00065   -0.01698   -0.01140
132 H    -0.19312   -0.04140    0.10443
133 H     0.10003    0.02921   -0.00716
134 H    -0.01668   -0.00041    0.07614
135 H     0.16733    0.16424    0.02474
136 H     0.01226    0.03621    0.00765
137 H     0.05640    0.07455    0.04727
138 H     0.10165   -0.20022    0.11204
139 O     0.04391   -0.03514    0.04872
140 O    -0.07440   -0.05162   -0.44412
141 O    -0.01277   -0.16828   -0.07638
142 O     0.07508   -0.11583   -0.19949
143 O     0.08653   -0.07594    0.03565
144 O    -0.06589   -0.00235   -0.11173
145 O     0.04728   -0.11566    0.06815
146 O     0.06613    0.18684   -0.30177

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H Ou  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156438    1.459732   14.182422    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.435644    3.681499   14.177554    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723797    1.464537   14.184238    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010936    3.682983   14.179335    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285457    4.407168   16.285304    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005139    2.187209   16.289628    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713022    4.410246   16.258336    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430405    2.180779   16.293917    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.721616    5.917040   14.185365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011699    8.136087   14.182662    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.287300    5.908077   14.173975    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580291    8.144374   14.164210    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573437    6.643715   16.233897    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285816    8.863390   16.283629    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000881    6.637863   16.291488    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294001    1.461084   14.179150    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585134    3.693698   14.191693    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148196    4.408888   16.274988    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581781    2.181949   16.260340    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156215    5.912249   14.182925    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.435866    8.133812   14.178463    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712627    8.863677   16.259516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428538    6.633726   16.296639    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146434    8.861120   16.274965    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350744    1.728090   19.666929    ( 0.0000,  0.0000,  0.0000)
  49 H      7.387204    2.625765   18.551900    ( 0.0000,  0.0000,  0.0000)
  50 H      6.130147    2.377195   20.114517    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027577    4.514281   19.654825    ( 0.0000,  0.0000,  0.0000)
  52 H      4.155613    4.412576   18.542750    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761387    4.016043   19.689773    ( 0.0000,  0.0000,  0.0000)
  54 H      1.357140    4.895050   18.531657    ( 0.0000,  0.0000,  0.0000)
  55 H      4.690889    1.431574   20.059755    ( 0.0000,  0.0000,  0.0000)
  56 H      4.628737    3.151778   20.084608    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360797    6.184053   19.668954    ( 0.0000,  0.0000,  0.0000)
  58 H      7.414146    7.067456   18.565332    ( 0.0000,  0.0000,  0.0000)
  59 H      6.704977    6.908819   19.999028    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036248    9.140419   19.644515    ( 0.0000,  0.0000,  0.0000)
  61 H      4.178182    9.013826   18.546456    ( 0.0000,  0.0000,  0.0000)
  62 H      0.775418    8.462312   19.696052    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349634    9.338923   18.526338    ( 0.0000,  0.0000,  0.0000)
  64 H      4.793862    5.949224   20.212986    ( 0.0000,  0.0000,  0.0000)
  65 H      4.683060    7.512286   20.239133    ( 0.0000,  0.0000,  0.0000)
  66 O      7.517432    2.585253   19.555995    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035650    4.427970   19.549730    ( 0.0000,  0.0000,  0.0000)
  68 O      1.316883    0.401592   19.544256    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132618    2.303495   20.465569    ( 0.0000,  0.0000,  0.0000)
  70 O      7.634422    7.010242   19.546982    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045219    9.057977   19.550954    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325474    4.843906   19.548452    ( 0.0000,  0.0000,  0.0000)
  73 O      5.193803    6.748599   20.650162    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872915    1.464832   14.169076    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.152272    3.685435   14.190891    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446025    1.465886   14.186898    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.735331    3.678495   14.183286    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009055    4.403533   16.313589    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726569    2.184100   16.310085    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.448183    4.413119   16.250879    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151450    2.178327   16.284348    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.450755    5.917209   14.178513    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730962    8.136231   14.192794    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009403    5.905849   14.193824    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288594    8.138392   14.185603    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291639    6.635527   16.281683    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004593    8.857320   16.319382    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.729405    6.639637   16.308764    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009725    1.452732   14.194364    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291385    3.685710   14.184847    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866806    4.412172   16.303061    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291416    2.181868   16.282985    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875871    5.906856   14.183216    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159615    8.141237   14.169158    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440630    8.868203   16.275352    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158945    6.646411   16.260732    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.863816    8.865289   16.248625    ( 0.0000,  0.0000,  0.0000)
 122 H      8.090413    1.744249   19.670560    ( 0.0000,  0.0000,  0.0000)
 123 H     15.070523    2.626235   18.548061    ( 0.0000,  0.0000,  0.0000)
 124 H     13.827252    2.399075   20.070645    ( 0.0000,  0.0000,  0.0000)
 125 H     10.645688    4.653337   19.605372    ( 0.0000,  0.0000,  0.0000)
 126 H     11.901084    4.479700   18.557303    ( 0.0000,  0.0000,  0.0000)
 127 H      8.640605    4.030604   19.692294    ( 0.0000,  0.0000,  0.0000)
 128 H     12.383877    1.467801   20.071054    ( 0.0000,  0.0000,  0.0000)
 129 H     12.291832    3.180630   20.081839    ( 0.0000,  0.0000,  0.0000)
 130 H      8.676202    5.642053   19.634376    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072525    7.075990   18.548201    ( 0.0000,  0.0000,  0.0000)
 132 H     13.833008    6.803535   20.071743    ( 0.0000,  0.0000,  0.0000)
 133 H     10.714683    9.002395   19.660978    ( 0.0000,  0.0000,  0.0000)
 134 H     11.877677    8.926106   18.560364    ( 0.0000,  0.0000,  0.0000)
 135 H      8.475055    8.426837   19.684880    ( 0.0000,  0.0000,  0.0000)
 136 H      9.085845    9.334855   18.544299    ( 0.0000,  0.0000,  0.0000)
 137 H     12.377524    5.854893   20.058279    ( 0.0000,  0.0000,  0.0000)
 138 H     12.321706    7.568905   20.086795    ( 0.0000,  0.0000,  0.0000)
 139 O     15.183143    2.566642   19.559573    ( 0.0000,  0.0000,  0.0000)
 140 O     11.721750    4.516817   19.553129    ( 0.0000,  0.0000,  0.0000)
 141 O      9.043342    0.374647   19.554882    ( 0.0000,  0.0000,  0.0000)
 142 O     12.817359    2.332431   20.445273    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192303    7.019340   19.559115    ( 0.0000,  0.0000,  0.0000)
 144 O     11.737338    8.937944   19.569212    ( 0.0000,  0.0000,  0.0000)
 145 O      9.247949    4.819352   19.754905    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828919    6.727843   20.449988    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:06:59  -2.61   +inf  -538.355555    4             
iter:   2  15:07:57  -2.66  -2.30  -537.817240    4             
iter:   3  15:08:54  -3.43  -2.42  -537.112345    3             
iter:   4  15:09:52  -4.02  -2.91  -537.062608    4             
iter:   5  15:10:49  -4.18  -3.22  -537.049504    3             
iter:   6  15:11:46  -4.58  -3.13  -537.046029    3             
iter:   7  15:12:44  -5.06  -3.22  -537.037687    2             
iter:   8  15:13:41  -4.93  -3.48  -537.036132    3             
iter:   9  15:14:38  -5.10  -3.76  -537.039049    3             
iter:  10  15:15:36  -5.10  -3.57  -537.035744    3             
iter:  11  15:16:33  -6.00  -3.77  -537.035666    3             
iter:  12  15:17:31  -6.04  -4.05  -537.035181    3             
iter:  13  15:18:28  -6.11  -4.04  -537.035304    2             
iter:  14  15:19:25  -6.79  -4.33  -537.035218    2             
iter:  15  15:20:23  -6.77  -4.44  -537.035262    2             
iter:  16  15:21:20  -7.08  -4.58  -537.035319    2             
iter:  17  15:22:17  -7.64  -4.72  -537.035287    2             

Converged after 17 iterations.

Dipole moment: (93.934772, -27.508758, 0.963179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1229.812672
Potential:     +921.612483
External:        +0.000000
XC:            -250.204068
Entropy (-ST):   -1.069732
Local:          +21.903836
--------------------------
Free energy:   -537.570153
Extrapolated:  -537.035287

Fermi level: -1.93184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02051    0.35411
  0   592     -2.00653    0.33925
  0   593     -1.90658    0.21859
  0   594     -1.90103    0.21179

  1   591     -2.07766    0.40562
  1   592     -2.01364    0.34690
  1   593     -1.99128    0.32218
  1   594     -1.96722    0.29377


No gap

Forces in eV/Ang:
  0 Cu   -0.00122   -0.00022    0.03206
  1 Cu    0.00174    0.00407    0.04207
  2 Cu    0.00246   -0.00088    0.04184
  3 Cu    0.00135    0.00108    0.04282
  4 Cu   -0.00502   -0.01636   -0.09615
  5 Cu   -0.00018   -0.01486   -0.07553
  6 Cu    0.00906   -0.00680   -0.06686
  7 Cu   -0.01414   -0.01666   -0.07754
  8 Cu    0.00280    0.00050    0.01990
  9 Cu    0.01278    0.00348    0.03387
 10 Cu    0.00734   -0.00004    0.02711
 11 Cu    0.00253    0.00975    0.04181
 12 Cu    0.00832    0.01185    0.03152
 13 Cu    0.00942    0.00032    0.02513
 14 Cu    0.01381    0.00459    0.02978
 15 Cu    0.00880    0.00480    0.01342
 16 Cu   -0.00108    0.00104    0.04202
 17 Cu   -0.00177    0.00085    0.03129
 18 Cu    0.00323    0.00072    0.03350
 19 Cu    0.00052   -0.00117    0.03487
 20 Cu   -0.01996   -0.02048   -0.10999
 21 Cu   -0.02462   -0.01726   -0.08808
 22 Cu    0.00225   -0.01563   -0.07069
 23 Cu    0.00721   -0.00255    0.02752
 24 Cu    0.00020    0.00958    0.03451
 25 Cu    0.01814    0.01066    0.06900
 26 Cu    0.00119   -0.00340    0.06855
 27 Cu    0.00620   -0.00555    0.03609
 28 Cu    0.01315    0.00013    0.03253
 29 Cu    0.01903    0.00189    0.00295
 30 Cu    0.00198    0.00050    0.04018
 31 Cu   -0.00036    0.00123    0.03301
 32 Cu   -0.01371    0.00076   -0.12188
 33 Cu   -0.01633   -0.01667   -0.09301
 34 Cu    0.00615   -0.00111    0.04454
 35 Cu   -0.00825   -0.00513    0.00510
 36 Cu    0.00324    0.00196    0.01170
 37 Cu   -0.00444    0.00839    0.02279
 38 Cu   -0.00010    0.00157    0.04129
 39 Cu    0.00121    0.00214    0.04306
 40 Cu   -0.01754   -0.01586   -0.08499
 41 Cu   -0.00259   -0.01484   -0.08645
 42 Cu   -0.00123   -0.01308   -0.07547
 43 Cu    0.00102    0.00098    0.01803
 44 Cu    0.00815    0.00394    0.03319
 45 Cu    0.01557    0.00415    0.03218
 46 Cu    0.01089    0.00256    0.00817
 47 Cu    0.00498    0.00444    0.01185
 48 H    -0.04821    0.02007    0.01475
 49 H     0.00566    0.02561    0.04930
 50 H    -0.04595   -0.00681    0.00072
 51 H     0.10015    0.03477    0.03379
 52 H     0.03708    0.03106    0.09299
 53 H     0.03423   -0.02555    0.01290
 54 H     0.02357   -0.01847    0.03197
 55 H     0.04195    0.08238    0.02045
 56 H    -0.00949   -0.02767    0.01524
 57 H    -0.00948    0.02496    0.00320
 58 H     0.01615   -0.05707    0.11378
 59 H     0.06116   -0.01475    0.00753
 60 H     0.06658   -0.08375    0.02067
 61 H     0.02315    0.00282    0.09778
 62 H     0.06299    0.01190    0.02896
 63 H     0.00531   -0.00261    0.02563
 64 H    -0.07258   -0.21656    0.01731
 65 H     0.17613   -0.09567    0.18742
 66 O     0.01210    0.01280   -0.04561
 67 O    -0.06875   -0.01092   -0.07169
 68 O    -0.02470    0.03267   -0.05356
 69 O     0.06556    0.02411   -0.04736
 70 O    -0.02601   -0.03153   -0.02930
 71 O    -0.02534    0.00664   -0.03796
 72 O    -0.07736    0.06715   -0.04653
 73 O    -0.07519    0.39150   -0.24525
 74 Cu   -0.00080    0.00174    0.03610
 75 Cu    0.00071    0.00254    0.04367
 76 Cu    0.00172    0.00196    0.03885
 77 Cu    0.00055   -0.00060    0.04029
 78 Cu   -0.01022   -0.00556   -0.05802
 79 Cu    0.01742   -0.00456   -0.10333
 80 Cu    0.00096   -0.03330   -0.07404
 81 Cu    0.00107   -0.01897   -0.05252
 82 Cu   -0.00028    0.00060    0.04986
 83 Cu    0.01404    0.00677    0.01243
 84 Cu   -0.00654   -0.00448    0.02556
 85 Cu   -0.01214    0.01163    0.04184
 86 Cu   -0.00953    0.00837    0.01114
 87 Cu   -0.00742    0.01112    0.00792
 88 Cu   -0.01046    0.00159    0.03270
 89 Cu   -0.00154    0.01460    0.02375
 90 Cu   -0.00127    0.00014    0.04388
 91 Cu   -0.00056    0.00146    0.03627
 92 Cu    0.00219    0.00278    0.03427
 93 Cu    0.00116   -0.00171    0.04179
 94 Cu   -0.00971   -0.02678   -0.05775
 95 Cu    0.00744   -0.02025   -0.06655
 96 Cu   -0.01225   -0.01092   -0.06494
 97 Cu   -0.01500   -0.00415    0.05226
 98 Cu   -0.00314    0.00364    0.01601
 99 Cu    0.00296    0.00447    0.01587
100 Cu    0.00388   -0.00256    0.01981
101 Cu    0.00078    0.00131    0.01676
102 Cu    0.00153    0.00614    0.01057
103 Cu   -0.01503   -0.00433    0.00562
104 Cu   -0.00014   -0.00050    0.04277
105 Cu   -0.00074    0.00345    0.03575
106 Cu   -0.01355   -0.01213   -0.06584
107 Cu   -0.00601    0.01146   -0.07795
108 Cu   -0.00228    0.00765    0.01857
109 Cu   -0.00075   -0.00265    0.02013
110 Cu   -0.01008    0.00445   -0.06532
111 Cu    0.00417    0.00673    0.01171
112 Cu    0.00067    0.00153    0.03806
113 Cu    0.00227   -0.00013    0.04008
114 Cu   -0.00071   -0.03296   -0.10404
115 Cu    0.01829   -0.01050   -0.09218
116 Cu    0.00294   -0.02345   -0.06783
117 Cu   -0.00670    0.02262    0.02703
118 Cu   -0.00127   -0.00226    0.04749
119 Cu   -0.01551   -0.00562    0.01492
120 Cu   -0.01035   -0.00402    0.04473
121 Cu   -0.00370   -0.00204    0.03107
122 H    -0.02622    0.01964    0.01255
123 H    -0.02080   -0.01067   -0.00978
124 H    -0.10595   -0.03273    0.02970
125 H     0.13167   -0.05734    0.04484
126 H     0.00138    0.03626    0.01915
127 H    -0.05715   -0.06397    0.00481
128 H     0.01509    0.08191    0.02402
129 H     0.04474   -0.01339    0.00175
130 H    -0.05161    0.04987    0.03215
131 H     0.00495   -0.01436    0.00485
132 H    -0.11498   -0.01562    0.06242
133 H     0.00236    0.02685    0.00308
134 H    -0.01680    0.00324   -0.00238
135 H     0.06350    0.04366    0.00071
136 H    -0.02295    0.00199   -0.00873
137 H     0.03647    0.06486    0.02458
138 H     0.04704   -0.08375    0.05257
139 O    -0.01558    0.01182    0.00442
140 O     0.01480   -0.05705   -0.03982
141 O     0.10951   -0.01808   -0.02207
142 O     0.01240   -0.00792   -0.10421
143 O     0.00830   -0.00579   -0.00068
144 O     0.02702   -0.00885   -0.01602
145 O    -0.02607   -0.02079    0.35916
146 O     0.03744    0.02196   -0.16811

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
  /   |                                     |  
 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  HO  H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156401    1.460158   14.182712    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437084    3.683142   14.179180    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723602    1.465065   14.183099    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010708    3.687108   14.181241    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289081    4.412568   16.285708    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005765    2.190220   16.285522    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716256    4.412491   16.259730    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431907    2.183459   16.291300    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.720741    5.917439   14.185416    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011019    8.139841   14.181721    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291729    5.912424   14.179124    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582161    8.144153   14.169613    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577147    6.644511   16.240852    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288991    8.864977   16.280755    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003928    6.640480   16.282383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296721    1.464045   14.182493    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583860    3.695333   14.186676    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150090    4.410787   16.274684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583030    2.188598   16.261796    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155452    5.912920   14.182992    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.436055    8.135997   14.180504    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715268    8.867429   16.262465    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429441    6.635955   16.293111    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147817    8.864252   16.274559    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339164    1.733241   19.675755    ( 0.0000,  0.0000,  0.0000)
  49 H      7.398404    2.626752   18.556847    ( 0.0000,  0.0000,  0.0000)
  50 H      6.121950    2.380304   20.127000    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032151    4.510676   19.663605    ( 0.0000,  0.0000,  0.0000)
  52 H      4.155901    4.403391   18.555093    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756853    4.011389   19.693171    ( 0.0000,  0.0000,  0.0000)
  54 H      1.353600    4.891421   18.534926    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696260    1.438287   20.061527    ( 0.0000,  0.0000,  0.0000)
  56 H      4.624504    3.156894   20.092167    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363159    6.189427   19.675956    ( 0.0000,  0.0000,  0.0000)
  58 H      7.425644    7.049859   18.582250    ( 0.0000,  0.0000,  0.0000)
  59 H      6.756085    6.896243   19.985965    ( 0.0000,  0.0000,  0.0000)
  60 H      3.042539    9.154090   19.650997    ( 0.0000,  0.0000,  0.0000)
  61 H      4.185299    9.041702   18.566112    ( 0.0000,  0.0000,  0.0000)
  62 H      0.783528    8.462945   19.705932    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339550    9.335620   18.523537    ( 0.0000,  0.0000,  0.0000)
  64 H      4.806422    5.934960   20.264872    ( 0.0000,  0.0000,  0.0000)
  65 H      4.702147    7.519774   20.295576    ( 0.0000,  0.0000,  0.0000)
  66 O      7.532534    2.599963   19.558433    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040064    4.432983   19.550503    ( 0.0000,  0.0000,  0.0000)
  68 O      1.312348    0.410876   19.538254    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131511    2.310218   20.465276    ( 0.0000,  0.0000,  0.0000)
  70 O      7.678193    6.991633   19.545530    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054459    9.065580   19.559424    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314264    4.850061   19.546843    ( 0.0000,  0.0000,  0.0000)
  73 O      5.194206    6.776765   20.694859    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873141    1.467431   14.174305    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.158026    3.688354   14.186568    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446344    1.467644   14.188597    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733696    3.681944   14.188152    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009289    4.405946   16.310263    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727798    2.189525   16.306783    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.445899    4.417470   16.257663    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152357    2.184886   16.285014    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.451022    5.917141   14.181058    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731646    8.138413   14.192691    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012042    5.906712   14.193345    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289703    8.138374   14.186045    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293876    6.637950   16.283734    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007477    8.860497   16.319040    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.729102    6.641539   16.304051    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011539    1.454138   14.193946    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292711    3.685369   14.184735    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868105    4.417723   16.280032    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294211    2.184920   16.284228    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874856    5.913538   14.178012    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160999    8.142503   14.174109    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439505    8.870036   16.275042    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156775    6.644205   16.263283    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.864771    8.866823   16.248886    ( 0.0000,  0.0000,  0.0000)
 122 H      8.093025    1.752936   19.671890    ( 0.0000,  0.0000,  0.0000)
 123 H     15.067154    2.624621   18.548711    ( 0.0000,  0.0000,  0.0000)
 124 H     13.802333    2.402435   20.072175    ( 0.0000,  0.0000,  0.0000)
 125 H     10.668009    4.643460   19.606943    ( 0.0000,  0.0000,  0.0000)
 126 H     11.904178    4.492467   18.545944    ( 0.0000,  0.0000,  0.0000)
 127 H      8.667748    4.004479   19.697616    ( 0.0000,  0.0000,  0.0000)
 128 H     12.372523    1.482839   20.074371    ( 0.0000,  0.0000,  0.0000)
 129 H     12.285269    3.195521   20.082555    ( 0.0000,  0.0000,  0.0000)
 130 H      8.691535    5.642883   19.644824    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074459    7.073655   18.549222    ( 0.0000,  0.0000,  0.0000)
 132 H     13.812095    6.796746   20.080544    ( 0.0000,  0.0000,  0.0000)
 133 H     10.710577    9.003653   19.667664    ( 0.0000,  0.0000,  0.0000)
 134 H     11.870234    8.928041   18.561029    ( 0.0000,  0.0000,  0.0000)
 135 H      8.490815    8.428482   19.684985    ( 0.0000,  0.0000,  0.0000)
 136 H      9.075331    9.329989   18.540813    ( 0.0000,  0.0000,  0.0000)
 137 H     12.371503    5.850235   20.056105    ( 0.0000,  0.0000,  0.0000)
 138 H     12.320412    7.557843   20.094522    ( 0.0000,  0.0000,  0.0000)
 139 O     15.171800    2.569256   19.561930    ( 0.0000,  0.0000,  0.0000)
 140 O     11.729174    4.512491   19.564362    ( 0.0000,  0.0000,  0.0000)
 141 O      9.060872    0.374937   19.556558    ( 0.0000,  0.0000,  0.0000)
 142 O     12.802878    2.342781   20.439874    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190005    7.019035   19.560192    ( 0.0000,  0.0000,  0.0000)
 144 O     11.739220    8.935748   19.574056    ( 0.0000,  0.0000,  0.0000)
 145 O      9.265367    4.816732   19.861660    ( 0.0000,  0.0000,  0.0000)
 146 O     12.821999    6.717643   20.439844    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:23:53  -2.60   +inf  -537.094513    3             
iter:   2  15:24:50  -3.95  -2.90  -537.065756    3             
iter:   3  15:25:48  -3.74  -2.98  -537.042425    3             
iter:   4  15:26:45  -3.88  -2.91  -537.003931    3             
iter:   5  15:27:42  -4.77  -3.10  -536.990312    3             
iter:   6  15:28:40  -4.57  -3.27  -536.986480    3             
iter:   7  15:29:37  -4.98  -3.45  -536.984776    3             
iter:   8  15:30:34  -5.00  -3.58  -536.981581    3             
iter:   9  15:31:32  -5.58  -3.74  -536.981230    2             
iter:  10  15:32:29  -5.93  -3.87  -536.981230    2             
iter:  11  15:33:26  -6.03  -4.01  -536.981104    2             
iter:  12  15:34:23  -6.10  -4.05  -536.981367    2             
iter:  13  15:35:21  -6.86  -4.13  -536.981157    2             
iter:  14  15:36:18  -6.54  -4.28  -536.981030    2             
iter:  15  15:37:15  -6.74  -4.45  -536.980984    2             
iter:  16  15:38:13  -7.46  -4.63  -536.980959    2             

Converged after 16 iterations.

Dipole moment: (93.211536, -28.111966, 0.952692) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1228.039810
Potential:     +920.241515
External:        +0.000000
XC:            -250.563826
Entropy (-ST):   -1.070051
Local:          +21.916188
--------------------------
Free energy:   -537.515985
Extrapolated:  -536.980959

Fermi level: -1.93656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02633    0.35523
  0   592     -2.01009    0.33798
  0   593     -1.91153    0.21888
  0   594     -1.90615    0.21228

  1   591     -2.08148    0.40493
  1   592     -2.01883    0.34741
  1   593     -1.99719    0.32355
  1   594     -1.97345    0.29560


No gap

Forces in eV/Ang:
  0 Cu   -0.00018   -0.00071    0.03416
  1 Cu    0.00280    0.00418    0.04419
  2 Cu    0.00206   -0.00077    0.04356
  3 Cu    0.00146    0.00173    0.04504
  4 Cu   -0.00300   -0.01267   -0.09254
  5 Cu   -0.00014   -0.01577   -0.07624
  6 Cu    0.00187   -0.01041   -0.07082
  7 Cu   -0.00815   -0.01217   -0.07575
  8 Cu    0.00592    0.00511    0.01147
  9 Cu    0.00736    0.00076    0.01844
 10 Cu    0.01416    0.00755    0.02467
 11 Cu    0.01018    0.00062    0.02479
 12 Cu   -0.00028   -0.00310    0.02568
 13 Cu    0.01591    0.00183    0.04688
 14 Cu    0.00545    0.00794    0.02160
 15 Cu    0.01362    0.00505    0.02395
 16 Cu   -0.00134    0.00113    0.04337
 17 Cu   -0.00154    0.00197    0.03269
 18 Cu    0.00359    0.00112    0.03598
 19 Cu    0.00134   -0.00113    0.03766
 20 Cu   -0.01608   -0.01743   -0.10081
 21 Cu   -0.01882   -0.01216   -0.07777
 22 Cu   -0.00579   -0.01072   -0.08238
 23 Cu    0.01493    0.00655    0.01694
 24 Cu    0.00540    0.00398    0.03089
 25 Cu   -0.00504   -0.00057    0.02918
 26 Cu   -0.00720    0.01653    0.02937
 27 Cu   -0.00090    0.00341    0.01650
 28 Cu    0.00869    0.01070    0.04521
 29 Cu    0.01160    0.00397    0.02622
 30 Cu    0.00300    0.00010    0.04330
 31 Cu   -0.00034    0.00047    0.03487
 32 Cu   -0.01063   -0.00006   -0.10505
 33 Cu   -0.01397   -0.01487   -0.08981
 34 Cu   -0.00602   -0.00811    0.01603
 35 Cu   -0.00214   -0.00765    0.00984
 36 Cu    0.00240    0.00553    0.00540
 37 Cu   -0.00348   -0.00443    0.01920
 38 Cu    0.00004    0.00188    0.04311
 39 Cu    0.00187    0.00128    0.04515
 40 Cu   -0.01531   -0.01560   -0.08112
 41 Cu   -0.00372   -0.01393   -0.08411
 42 Cu   -0.00115   -0.01353   -0.07482
 43 Cu    0.00778    0.00070    0.01283
 44 Cu    0.01250   -0.00299    0.02161
 45 Cu    0.00970   -0.00043    0.00895
 46 Cu    0.01571    0.00401    0.00904
 47 Cu    0.00720   -0.00276    0.00438
 48 H    -0.03100   -0.00113   -0.00996
 49 H    -0.02609    0.06858   -0.04009
 50 H     0.10591    0.06861   -0.06926
 51 H     0.09970    0.08259    0.00001
 52 H     0.08549    0.05387   -0.32310
 53 H     0.10694    0.15128   -0.02792
 54 H     0.01642    0.00225   -0.11367
 55 H    -0.05012   -0.05045   -0.01665
 56 H     0.00361    0.04912   -0.05133
 57 H    -0.02239   -0.00312   -0.02728
 58 H     0.08632   -0.01649   -0.37471
 59 H    -0.11270   -0.01086    0.34307
 60 H     0.17158   -0.09869    0.01215
 61 H     0.09245   -0.05482   -0.30302
 62 H     0.08615    0.10762   -0.02075
 63 H     0.00700    0.01172   -0.07500
 64 H     0.20278    0.80461    0.35663
 65 H    -0.49369    0.65145   -0.40464
 66 O    -0.01389   -0.10554   -0.01543
 67 O    -0.15658   -0.00980    0.43117
 68 O    -0.01925   -0.13133    0.12778
 69 O    -0.00010   -0.00149    0.12195
 70 O    -0.12852    0.08516    0.15793
 71 O    -0.28844    0.12056    0.32988
 72 O    -0.04357   -0.21229    0.16656
 73 O     0.41292   -1.50725   -0.23673
 74 Cu   -0.00133    0.00122    0.03829
 75 Cu   -0.00013    0.00279    0.04574
 76 Cu    0.00174    0.00137    0.04142
 77 Cu    0.00080   -0.00100    0.04208
 78 Cu   -0.00031   -0.00893   -0.06221
 79 Cu    0.01505   -0.00502   -0.08882
 80 Cu   -0.00382   -0.02918   -0.06641
 81 Cu   -0.00097   -0.01760   -0.04933
 82 Cu    0.00729   -0.00072    0.01860
 83 Cu   -0.00930   -0.00289    0.01771
 84 Cu   -0.00331   -0.00789    0.01286
 85 Cu    0.00635    0.00105    0.00934
 86 Cu   -0.00646    0.01496    0.02601
 87 Cu   -0.01098   -0.00564    0.02085
 88 Cu    0.00510   -0.00636    0.03347
 89 Cu   -0.00241    0.00329    0.02198
 90 Cu   -0.00205    0.00038    0.04573
 91 Cu   -0.00146    0.00090    0.03825
 92 Cu    0.00244    0.00253    0.03541
 93 Cu    0.00052   -0.00147    0.04396
 94 Cu   -0.01020   -0.02556   -0.05656
 95 Cu    0.00754   -0.02004   -0.06077
 96 Cu   -0.01174   -0.01185   -0.06753
 97 Cu   -0.01208    0.01155    0.03424
 98 Cu   -0.00073   -0.00016    0.01265
 99 Cu   -0.00710    0.00866    0.01119
100 Cu   -0.00138    0.00230    0.01540
101 Cu   -0.00503   -0.00014    0.00226
102 Cu   -0.01104    0.00560    0.00303
103 Cu   -0.01036   -0.00140    0.02243
104 Cu   -0.00125   -0.00093    0.04475
105 Cu   -0.00139    0.00378    0.03768
106 Cu   -0.01428   -0.01233   -0.06484
107 Cu   -0.00403    0.00317   -0.08222
108 Cu   -0.01126    0.00950    0.01803
109 Cu   -0.00636    0.00362    0.01637
110 Cu   -0.01384   -0.01364   -0.00852
111 Cu   -0.00472    0.00446    0.00290
112 Cu    0.00102    0.00153    0.03765
113 Cu    0.00223    0.00099    0.04110
114 Cu    0.00106   -0.01754   -0.10608
115 Cu    0.01614   -0.00781   -0.08375
116 Cu    0.00865   -0.01787   -0.07896
117 Cu    0.00716    0.00588    0.03551
118 Cu    0.00058    0.00085    0.01419
119 Cu   -0.00340    0.00174    0.01850
120 Cu    0.00363    0.01941    0.04143
121 Cu   -0.00131    0.01317    0.05049
122 H     0.02514    0.02448    0.05783
123 H    -0.02470   -0.01053    0.02948
124 H     0.07421   -0.01518   -0.02591
125 H    -0.27122    0.01655    0.21722
126 H    -0.04751    0.00478    0.62341
127 H     0.38740    0.67472    0.17829
128 H    -0.09096   -0.12478   -0.07218
129 H    -0.05159    0.08563   -0.07423
130 H     0.31379   -0.54953    0.20699
131 H     0.00772   -0.01735    0.03438
132 H     0.21934   -0.01051   -0.09506
133 H     0.16584    0.00985   -0.02067
134 H    -0.00467   -0.00695    0.12424
135 H     0.13241    0.07038    0.07138
136 H     0.05289    0.05010    0.09861
137 H    -0.05317   -0.14169   -0.05893
138 H    -0.09764    0.14549   -0.07587
139 O     0.04407    0.04123   -0.03620
140 O     0.42508   -0.06659   -0.88021
141 O    -0.07724   -0.06714   -0.19752
142 O     0.00757    0.00768    0.15823
143 O     0.04248    0.07220    0.01416
144 O    -0.12707    0.01856   -0.12032
145 O    -0.83715   -0.23109   -0.32746
146 O    -0.07027    0.02681    0.24674

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  HO  H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156427    1.459863   14.182511    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.436086    3.682003   14.178052    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.723737    1.464699   14.183889    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010866    3.684248   14.179919    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286568    4.408823   16.285428    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005331    2.188132   16.288370    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714013    4.410934   16.258763    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430866    2.181600   16.293115    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.721347    5.917162   14.185381    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011491    8.137237   14.182373    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288658    5.909410   14.175554    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580864    8.144306   14.165866    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574574    6.643959   16.236029    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286789    8.863876   16.282748    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001815    6.638665   16.288697    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294834    1.461992   14.180175    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584743    3.694199   14.190155    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148777    4.409470   16.274895    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582164    2.183987   16.260786    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155981    5.912455   14.182946    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.435924    8.134482   14.179089    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713436    8.864827   16.260420    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428815    6.634409   16.295558    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146858    8.862080   16.274840    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347194    1.729669   19.669634    ( 0.0000,  0.0000,  0.0000)
  49 H      7.390637    2.626067   18.553417    ( 0.0000,  0.0000,  0.0000)
  50 H      6.127634    2.378148   20.118343    ( 0.0000,  0.0000,  0.0000)
  51 H      3.028979    4.513176   19.657516    ( 0.0000,  0.0000,  0.0000)
  52 H      4.155701    4.409760   18.546534    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759997    4.014616   19.690815    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356055    4.893938   18.532659    ( 0.0000,  0.0000,  0.0000)
  55 H      4.692536    1.433631   20.060298    ( 0.0000,  0.0000,  0.0000)
  56 H      4.627440    3.153346   20.086925    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361521    6.185700   19.671100    ( 0.0000,  0.0000,  0.0000)
  58 H      7.417671    7.062062   18.570518    ( 0.0000,  0.0000,  0.0000)
  59 H      6.720644    6.904964   19.995023    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038176    9.144609   19.646502    ( 0.0000,  0.0000,  0.0000)
  61 H      4.180364    9.022371   18.552481    ( 0.0000,  0.0000,  0.0000)
  62 H      0.777904    8.462506   19.699080    ( 0.0000,  0.0000,  0.0000)
  63 H      1.346543    9.337910   18.525480    ( 0.0000,  0.0000,  0.0000)
  64 H      4.797712    5.944851   20.228891    ( 0.0000,  0.0000,  0.0000)
  65 H      4.688911    7.514581   20.256435    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522062    2.589762   19.556742    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037003    4.429507   19.549967    ( 0.0000,  0.0000,  0.0000)
  68 O      1.315493    0.404438   19.542416    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132279    2.305556   20.465479    ( 0.0000,  0.0000,  0.0000)
  70 O      7.647840    7.004537   19.546537    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048051    9.060308   19.553550    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322038    4.845793   19.547959    ( 0.0000,  0.0000,  0.0000)
  73 O      5.193927    6.757233   20.663864    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872985    1.465628   14.170679    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154036    3.686330   14.189566    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446123    1.466425   14.187419    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.734830    3.679552   14.184778    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009127    4.404273   16.312570    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726946    2.185763   16.309073    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.447482    4.414453   16.252958    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151728    2.180338   16.284552    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.450837    5.917188   14.179293    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731171    8.136900   14.192763    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010212    5.906113   14.193677    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288934    8.138386   14.185738    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292325    6.636269   16.282312    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005477    8.858294   16.319277    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.729312    6.640220   16.307319    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010281    1.453163   14.194236    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291791    3.685605   14.184813    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867204    4.413873   16.296001    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292273    2.182803   16.283366    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875560    5.908904   14.181621    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160040    8.141625   14.170676    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440285    8.868765   16.275257    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158280    6.645734   16.261514    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.864109    8.865760   16.248705    ( 0.0000,  0.0000,  0.0000)
 122 H      8.091214    1.746912   19.670968    ( 0.0000,  0.0000,  0.0000)
 123 H     15.069490    2.625740   18.548261    ( 0.0000,  0.0000,  0.0000)
 124 H     13.819613    2.400105   20.071114    ( 0.0000,  0.0000,  0.0000)
 125 H     10.652530    4.650309   19.605854    ( 0.0000,  0.0000,  0.0000)
 126 H     11.902032    4.483614   18.553821    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648925    4.022596   19.693925    ( 0.0000,  0.0000,  0.0000)
 128 H     12.380397    1.472410   20.072071    ( 0.0000,  0.0000,  0.0000)
 129 H     12.289820    3.185195   20.082058    ( 0.0000,  0.0000,  0.0000)
 130 H      8.680902    5.642307   19.637579    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073118    7.075274   18.548514    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826597    6.801454   20.074441    ( 0.0000,  0.0000,  0.0000)
 133 H     10.713424    9.002781   19.663028    ( 0.0000,  0.0000,  0.0000)
 134 H     11.875395    8.926700   18.560568    ( 0.0000,  0.0000,  0.0000)
 135 H      8.479886    8.427342   19.684912    ( 0.0000,  0.0000,  0.0000)
 136 H      9.082622    9.333363   18.543231    ( 0.0000,  0.0000,  0.0000)
 137 H     12.375678    5.853465   20.057612    ( 0.0000,  0.0000,  0.0000)
 138 H     12.321309    7.565514   20.089164    ( 0.0000,  0.0000,  0.0000)
 139 O     15.179666    2.567443   19.560296    ( 0.0000,  0.0000,  0.0000)
 140 O     11.724026    4.515491   19.556572    ( 0.0000,  0.0000,  0.0000)
 141 O      9.048716    0.374736   19.555395    ( 0.0000,  0.0000,  0.0000)
 142 O     12.812920    2.335604   20.443618    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191598    7.019246   19.559445    ( 0.0000,  0.0000,  0.0000)
 144 O     11.737915    8.937271   19.570697    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253288    4.818549   19.787630    ( 0.0000,  0.0000,  0.0000)
 146 O     12.826797    6.724716   20.446879    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:39:48  -2.92   +inf  -537.128672    3             
iter:   2  15:40:46  -4.12  -2.97  -537.105380    3             
iter:   3  15:41:43  -4.45  -3.02  -537.098888    3             
iter:   4  15:42:41  -3.87  -3.04  -537.061194    3             
iter:   5  15:43:38  -4.97  -3.26  -537.054058    3             
iter:   6  15:44:35  -5.14  -3.42  -537.052002    3             
iter:   7  15:45:33  -5.21  -3.56  -537.051130    3             
iter:   8  15:46:30  -5.45  -3.69  -537.050545    3             
iter:   9  15:47:28  -5.80  -3.88  -537.050297    2             
iter:  10  15:48:25  -6.35  -3.91  -537.049784    3             
iter:  11  15:49:23  -6.75  -4.12  -537.049670    2             
iter:  12  15:50:20  -5.98  -4.18  -537.049545    2             
iter:  13  15:51:17  -7.30  -4.31  -537.049537    2             
iter:  14  15:52:15  -6.92  -4.45  -537.049561    2             
iter:  15  15:53:12  -7.32  -4.64  -537.049578    2             
iter:  16  15:54:10  -7.41  -4.80  -537.049573    2             

Converged after 16 iterations.

Dipole moment: (93.721470, -27.711379, 0.958639) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1229.322159
Potential:     +921.237339
External:        +0.000000
XC:            -250.326185
Entropy (-ST):   -1.069797
Local:          +21.896330
--------------------------
Free energy:   -537.584472
Extrapolated:  -537.049573

Fermi level: -1.93362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02265    0.35447
  0   592     -2.00796    0.33887
  0   593     -1.90834    0.21857
  0   594     -1.90303    0.21206

  1   591     -2.07915    0.40541
  1   592     -2.01560    0.34709
  1   593     -1.99349    0.32268
  1   594     -1.96939    0.29423


No gap

Forces in eV/Ang:
  0 Cu   -0.00067    0.00006    0.03261
  1 Cu    0.00223    0.00331    0.04224
  2 Cu    0.00229   -0.00065    0.04326
  3 Cu    0.00161    0.00062    0.04397
  4 Cu   -0.00494   -0.01611   -0.09516
  5 Cu   -0.00073   -0.01531   -0.07564
  6 Cu    0.00694   -0.00838   -0.06807
  7 Cu   -0.01284   -0.01532   -0.07738
  8 Cu    0.00362    0.00130    0.01688
  9 Cu    0.01095    0.00207    0.02943
 10 Cu    0.00914    0.00190    0.02737
 11 Cu    0.00509    0.00661    0.03785
 12 Cu    0.00540    0.00699    0.03016
 13 Cu    0.01049   -0.00092    0.02997
 14 Cu    0.01078    0.00440    0.02456
 15 Cu    0.01107    0.00462    0.01719
 16 Cu   -0.00103    0.00053    0.04165
 17 Cu   -0.00161    0.00189    0.03075
 18 Cu    0.00338    0.00044    0.03403
 19 Cu    0.00084   -0.00040    0.03510
 20 Cu   -0.01892   -0.01898   -0.10712
 21 Cu   -0.02297   -0.01570   -0.08472
 22 Cu    0.00021   -0.01436   -0.07353
 23 Cu    0.00959    0.00067    0.02493
 24 Cu    0.00193    0.00809    0.03470
 25 Cu    0.01140    0.00756    0.05748
 26 Cu   -0.00102    0.00243    0.05814
 27 Cu    0.00467   -0.00108    0.03238
 28 Cu    0.01215    0.00428    0.03570
 29 Cu    0.01656    0.00408    0.00928
 30 Cu    0.00229    0.00090    0.04019
 31 Cu   -0.00036    0.00033    0.03256
 32 Cu   -0.01274    0.00075   -0.11706
 33 Cu   -0.01580   -0.01697   -0.09180
 34 Cu    0.00253   -0.00344    0.03735
 35 Cu   -0.00569   -0.00579    0.00665
 36 Cu    0.00225    0.00212    0.01094
 37 Cu   -0.00487    0.00205    0.02282
 38 Cu   -0.00002    0.00149    0.04235
 39 Cu    0.00139    0.00255    0.04406
 40 Cu   -0.01707   -0.01484   -0.08352
 41 Cu   -0.00361   -0.01373   -0.08580
 42 Cu   -0.00178   -0.01303   -0.07510
 43 Cu    0.00297    0.00142    0.01631
 44 Cu    0.00901    0.00245    0.02956
 45 Cu    0.01443    0.00395    0.02404
 46 Cu    0.01223    0.00381    0.00793
 47 Cu    0.00482    0.00245    0.01021
 48 H    -0.04232    0.01369    0.00599
 49 H    -0.00414    0.03907    0.02180
 50 H    -0.00324    0.01660   -0.02051
 51 H     0.10033    0.05029    0.02301
 52 H     0.05244    0.04058   -0.03052
 53 H     0.05775    0.02880   -0.00047
 54 H     0.02139   -0.01188   -0.01173
 55 H     0.01382    0.04198    0.00813
 56 H    -0.00492   -0.00392   -0.00585
 57 H    -0.01324    0.01624   -0.00709
 58 H     0.03832   -0.04511   -0.03569
 59 H     0.01060   -0.01105    0.10711
 60 H     0.09955   -0.08949    0.01687
 61 H     0.04362   -0.01792   -0.02093
 62 H     0.06999    0.03977    0.01320
 63 H     0.00662    0.00232   -0.00458
 64 H     0.01794    0.10131    0.12646
 65 H    -0.01460    0.11044    0.01623
 66 O     0.01278   -0.01879   -0.04177
 67 O    -0.09539    0.00040    0.07481
 68 O    -0.02260   -0.01884   -0.00501
 69 O     0.05085    0.01725    0.00072
 70 O    -0.04340   -0.01221    0.02774
 71 O    -0.11258    0.03945    0.05999
 72 O    -0.06731   -0.01995    0.01179
 73 O     0.05436   -0.14668   -0.28307
 74 Cu   -0.00089    0.00207    0.03627
 75 Cu    0.00022    0.00165    0.04448
 76 Cu    0.00176    0.00227    0.03860
 77 Cu    0.00063   -0.00145    0.04013
 78 Cu   -0.00711   -0.00722   -0.05866
 79 Cu    0.01712   -0.00429   -0.09911
 80 Cu   -0.00032   -0.03301   -0.07142
 81 Cu    0.00099   -0.01843   -0.05174
 82 Cu    0.00248    0.00004    0.04117
 83 Cu    0.00686    0.00358    0.01354
 84 Cu   -0.00557   -0.00532    0.02285
 85 Cu   -0.00697    0.00778    0.03230
 86 Cu   -0.00838    0.01013    0.01547
 87 Cu   -0.00753    0.00464    0.01095
 88 Cu   -0.00479   -0.00066    0.03434
 89 Cu   -0.00131    0.00928    0.02436
 90 Cu   -0.00153   -0.00007    0.04484
 91 Cu   -0.00090    0.00205    0.03755
 92 Cu    0.00210    0.00220    0.03442
 93 Cu    0.00094   -0.00070    0.04244
 94 Cu   -0.00938   -0.02546   -0.05737
 95 Cu    0.00763   -0.02030   -0.06433
 96 Cu   -0.01188   -0.01103   -0.06543
 97 Cu   -0.01431    0.00062    0.04695
 98 Cu   -0.00251    0.00296    0.01628
 99 Cu   -0.00024    0.00600    0.01518
100 Cu    0.00249   -0.00046    0.01824
101 Cu   -0.00189    0.00174    0.01331
102 Cu   -0.00293    0.00599    0.00816
103 Cu   -0.01253   -0.00200    0.00923
104 Cu   -0.00076   -0.00034    0.04393
105 Cu   -0.00111    0.00279    0.03705
106 Cu   -0.01368   -0.01239   -0.06528
107 Cu   -0.00506    0.00869   -0.07884
108 Cu   -0.00511    0.00808    0.01873
109 Cu   -0.00266   -0.00125    0.01871
110 Cu   -0.01133   -0.00071   -0.04525
111 Cu    0.00097    0.00577    0.01129
112 Cu    0.00067    0.00097    0.03737
113 Cu    0.00220    0.00097    0.03966
114 Cu    0.00003   -0.02799   -0.10416
115 Cu    0.01802   -0.00902   -0.08962
116 Cu    0.00464   -0.02207   -0.07021
117 Cu   -0.00242    0.01746    0.02964
118 Cu   -0.00090   -0.00113    0.03873
119 Cu   -0.01123   -0.00323    0.01715
120 Cu   -0.00637    0.00465    0.04587
121 Cu   -0.00330    0.00242    0.03927
122 H    -0.01067    0.02183    0.02533
123 H    -0.02151   -0.01069    0.00204
124 H    -0.05433   -0.02758    0.01338
125 H     0.01415   -0.03524    0.09385
126 H    -0.01690    0.02842    0.21479
127 H     0.06169    0.14592    0.03315
128 H    -0.01585    0.02048   -0.00578
129 H     0.01501    0.01564   -0.02229
130 H     0.04236   -0.12010    0.06581
131 H     0.00615   -0.01545    0.01429
132 H    -0.02099   -0.01468    0.01555
133 H     0.05255    0.02197   -0.00510
134 H    -0.01364    0.00024    0.03611
135 H     0.08508    0.05228    0.02161
136 H     0.00029    0.01671    0.02205
137 H     0.01026    0.00380   -0.00137
138 H     0.00408   -0.01574    0.01236
139 O     0.01121    0.01946   -0.01227
140 O     0.11074   -0.06579   -0.31076
141 O     0.05091   -0.04035   -0.07485
142 O     0.01908   -0.00785   -0.03292
143 O     0.03001    0.01763   -0.00361
144 O    -0.02838    0.00290   -0.05702
145 O    -0.25425   -0.08130    0.16306
146 O     0.01145    0.02725   -0.05169

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.156913    1.459775   14.187221    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439192    3.682673   14.186124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725349    1.464194   14.190303    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011693    3.686594   14.190571    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289242    4.410806   16.298324    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007219    2.187986   16.297421    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718010    4.411480   16.269860    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433188    2.182311   16.298578    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.723044    5.916235   14.192230    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011757    8.139340   14.190561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293967    5.911938   14.192015    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581284    8.142613   14.182538    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577591    6.641713   16.255374    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290234    8.862946   16.295000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006388    6.638896   16.291731    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296787    1.461332   14.191885    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581849    3.692541   14.189810    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149830    4.409664   16.279678    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581155    2.186976   16.271477    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156015    5.912387   14.187367    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437962    8.135448   14.187266    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717454    8.866082   16.271839    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431243    6.634563   16.298842    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148209    8.862991   16.279669    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335610    1.734636   19.673287    ( 0.0000,  0.0000,  0.0000)
  49 H      7.390486    2.631213   18.557102    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129932    2.380120   20.110964    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039127    4.527243   19.663620    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165953    4.420942   18.552043    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771583    4.013304   19.691596    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362191    4.890133   18.534119    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698119    1.440002   20.058204    ( 0.0000,  0.0000,  0.0000)
  56 H      4.623806    3.155240   20.086790    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359381    6.190402   19.672045    ( 0.0000,  0.0000,  0.0000)
  58 H      7.407941    7.047714   18.583875    ( 0.0000,  0.0000,  0.0000)
  59 H      6.719875    6.898211   19.992277    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048881    9.117831   19.652281    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188482    9.018650   18.564687    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795882    8.467444   19.704087    ( 0.0000,  0.0000,  0.0000)
  63 H      1.348959    9.337501   18.526362    ( 0.0000,  0.0000,  0.0000)
  64 H      4.791706    5.945953   20.241423    ( 0.0000,  0.0000,  0.0000)
  65 H      4.686347    7.544122   20.253884    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522892    2.588982   19.552851    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037391    4.436037   19.554156    ( 0.0000,  0.0000,  0.0000)
  68 O      1.313228    0.408446   19.532766    ( 0.0000,  0.0000,  0.0000)
  69 O      5.145093    2.313895   20.463158    ( 0.0000,  0.0000,  0.0000)
  70 O      7.652249    7.002563   19.551075    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045896    9.051395   19.558573    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310198    4.850831   19.542850    ( 0.0000,  0.0000,  0.0000)
  73 O      5.195910    6.751513   20.635269    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872409    1.465441   14.183897    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.158190    3.687251   14.190388    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444239    1.465475   14.194512    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731012    3.682550   14.195764    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006163    4.405677   16.316928    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725005    2.188275   16.312627    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442305    4.415029   16.269005    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150414    2.183997   16.294229    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446993    5.915944   14.191555    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730051    8.137523   14.197142    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010919    5.906728   14.197660    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289765    8.137740   14.190478    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292762    6.636700   16.288815    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005598    8.859429   16.323569    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725325    6.639181   16.310142    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009897    1.454583   14.198479    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291654    3.684827   14.189322    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864766    4.415118   16.276849    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293325    2.184328   16.288837    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873144    5.915230   14.185253    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159183    8.140236   14.183604    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435954    8.867123   16.281580    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153461    6.641553   16.278961    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.863101    8.864859   16.261845    ( 0.0000,  0.0000,  0.0000)
 122 H      8.083122    1.753148   19.670508    ( 0.0000,  0.0000,  0.0000)
 123 H     15.063981    2.624039   18.545745    ( 0.0000,  0.0000,  0.0000)
 124 H     13.812007    2.393888   20.068148    ( 0.0000,  0.0000,  0.0000)
 125 H     10.688913    4.624948   19.620438    ( 0.0000,  0.0000,  0.0000)
 126 H     11.901456    4.492540   18.552055    ( 0.0000,  0.0000,  0.0000)
 127 H      8.631434    4.024745   19.699728    ( 0.0000,  0.0000,  0.0000)
 128 H     12.378458    1.476449   20.068377    ( 0.0000,  0.0000,  0.0000)
 129 H     12.297466    3.190726   20.075588    ( 0.0000,  0.0000,  0.0000)
 130 H      8.657476    5.647255   19.653555    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073227    7.073156   18.547552    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826116    6.800479   20.074800    ( 0.0000,  0.0000,  0.0000)
 133 H     10.724377    9.009020   19.663568    ( 0.0000,  0.0000,  0.0000)
 134 H     11.872575    8.927468   18.561030    ( 0.0000,  0.0000,  0.0000)
 135 H      8.504668    8.442689   19.685779    ( 0.0000,  0.0000,  0.0000)
 136 H      9.078227    9.334490   18.540142    ( 0.0000,  0.0000,  0.0000)
 137 H     12.380046    5.855504   20.052897    ( 0.0000,  0.0000,  0.0000)
 138 H     12.325199    7.564681   20.090034    ( 0.0000,  0.0000,  0.0000)
 139 O     15.174782    2.570532   19.559694    ( 0.0000,  0.0000,  0.0000)
 140 O     11.736658    4.499220   19.548036    ( 0.0000,  0.0000,  0.0000)
 141 O      9.066798    0.368907   19.545299    ( 0.0000,  0.0000,  0.0000)
 142 O     12.813903    2.333009   20.440622    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192954    7.020245   19.558413    ( 0.0000,  0.0000,  0.0000)
 144 O     11.737012    8.935927   19.562855    ( 0.0000,  0.0000,  0.0000)
 145 O      9.230578    4.817645   19.825373    ( 0.0000,  0.0000,  0.0000)
 146 O     12.825094    6.727307   20.440639    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:55:46  -2.24   +inf  -541.184720    37            
iter:   2  15:56:43  -2.15  -2.05  -539.670957    4             
iter:   3  15:57:40  -2.90  -2.17  -537.211612    3             
iter:   4  15:58:37  -3.62  -2.72  -537.091635    4             
iter:   5  15:59:35  -4.06  -3.03  -537.057138    4             
iter:   6  16:00:32  -4.17  -3.06  -537.053942    3             
iter:   7  16:01:29  -4.94  -3.06  -537.043127    3             
iter:   8  16:02:26  -4.79  -3.25  -537.035965    2             
iter:   9  16:03:24  -4.50  -3.48  -537.041732    3             
iter:  10  16:04:21  -4.98  -3.41  -537.034179    3             
iter:  11  16:05:18  -6.07  -3.79  -537.034371    2             
iter:  12  16:06:16  -6.09  -3.91  -537.033877    3             
iter:  13  16:07:13  -6.23  -4.00  -537.034003    2             
iter:  14  16:08:10  -6.17  -4.21  -537.033908    2             
iter:  15  16:09:07  -6.73  -4.31  -537.033865    2             
iter:  16  16:10:05  -6.45  -4.33  -537.034010    2             
iter:  17  16:11:02  -7.79  -4.68  -537.034002    2             

Converged after 17 iterations.

Dipole moment: (93.461410, -27.373906, 0.983365) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1226.066028
Potential:     +919.089348
External:        +0.000000
XC:            -251.420393
Entropy (-ST):   -1.070129
Local:          +21.898136
--------------------------
Free energy:   -537.569066
Extrapolated:  -537.034002

Fermi level: -1.92541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01532    0.35538
  0   592     -1.99930    0.33837
  0   593     -1.90195    0.22080
  0   594     -1.89150    0.20800

  1   591     -2.07114    0.40556
  1   592     -2.00807    0.34782
  1   593     -1.98154    0.31837
  1   594     -1.96349    0.29703


No gap

Forces in eV/Ang:
  0 Cu   -0.00131   -0.00074    0.03395
  1 Cu    0.00153    0.00387    0.04510
  2 Cu    0.00201   -0.00056    0.04167
  3 Cu    0.00074    0.00143    0.04394
  4 Cu    0.00002   -0.01236   -0.06212
  5 Cu    0.00289   -0.01581   -0.05152
  6 Cu   -0.00323   -0.01472   -0.04125
  7 Cu   -0.00593   -0.01386   -0.04379
  8 Cu    0.00559    0.00577    0.00325
  9 Cu    0.00076   -0.00051   -0.00073
 10 Cu    0.01043    0.01041    0.00666
 11 Cu    0.01008   -0.00553   -0.00301
 12 Cu   -0.00418   -0.00946    0.00980
 13 Cu    0.00939    0.00418    0.02975
 14 Cu   -0.00166    0.00553    0.01262
 15 Cu    0.00611    0.00433    0.01469
 16 Cu   -0.00213    0.00123    0.04472
 17 Cu   -0.00176    0.00220    0.03504
 18 Cu    0.00254    0.00107    0.03607
 19 Cu    0.00032   -0.00069    0.03846
 20 Cu   -0.01199   -0.01919   -0.05519
 21 Cu   -0.01028   -0.01128   -0.03825
 22 Cu   -0.00892   -0.00667   -0.04820
 23 Cu    0.01179    0.00795   -0.00486
 24 Cu    0.00821   -0.00089    0.00208
 25 Cu   -0.01268   -0.00662   -0.02166
 26 Cu   -0.00579    0.01938   -0.01642
 27 Cu   -0.00166    0.00843   -0.00965
 28 Cu   -0.00192    0.01325    0.02894
 29 Cu   -0.00147    0.00605    0.03047
 30 Cu    0.00195   -0.00006    0.04510
 31 Cu   -0.00063    0.00031    0.03650
 32 Cu   -0.01052   -0.00487   -0.06183
 33 Cu   -0.01084   -0.01310   -0.06600
 34 Cu   -0.00821   -0.00372   -0.01397
 35 Cu    0.00204   -0.00268    0.00211
 36 Cu   -0.00036    0.00366   -0.00270
 37 Cu   -0.00083   -0.00633   -0.00192
 38 Cu   -0.00035    0.00182    0.04128
 39 Cu    0.00131    0.00172    0.04403
 40 Cu   -0.01169   -0.01350   -0.05990
 41 Cu   -0.00030   -0.01358   -0.05458
 42 Cu    0.00245   -0.01394   -0.05032
 43 Cu    0.00760    0.00021    0.00335
 44 Cu    0.00780   -0.00271   -0.00218
 45 Cu    0.00284    0.00104    0.00421
 46 Cu    0.00776    0.00411    0.01294
 47 Cu    0.00314   -0.00210   -0.00484
 48 H     0.02960   -0.06588   -0.01067
 49 H    -0.01859    0.02981   -0.23505
 50 H     0.20444    0.08277   -0.09263
 51 H    -0.17001    0.05656    0.00768
 52 H     0.01491    0.04656   -0.04713
 53 H    -0.10075   -0.12175    0.00344
 54 H    -0.00234   -0.00388   -0.20095
 55 H     0.09411    0.16865    0.12547
 56 H     0.08831    0.02438    0.00724
 57 H     0.05225   -0.11786   -0.00811
 58 H     0.07633   -0.00536   -0.26517
 59 H     0.06850   -0.01852    0.15844
 60 H    -0.38747    0.00796    0.02692
 61 H     0.04482   -0.04625   -0.25738
 62 H    -0.11701   -0.17173    0.00063
 63 H    -0.00417   -0.00159   -0.33550
 64 H    -0.34853   -0.39648   -0.28502
 65 H     0.28181   -0.59216    0.18507
 66 O    -0.14761    0.12858    0.20073
 67 O     0.15772   -0.10119    0.09994
 68 O     0.17778    0.16557    0.39327
 69 O    -0.42669   -0.21910   -0.02642
 70 O    -0.15488    0.00996    0.19897
 71 O     0.39385    0.03306    0.27746
 72 O     0.19435    0.10203    0.23787
 73 O     0.15869    1.08583    0.08487
 74 Cu   -0.00022    0.00112    0.03833
 75 Cu    0.00117    0.00257    0.04448
 76 Cu    0.00197    0.00133    0.04342
 77 Cu    0.00144   -0.00115    0.04237
 78 Cu    0.00091   -0.00994   -0.03815
 79 Cu    0.01013   -0.00814   -0.05423
 80 Cu   -0.00767   -0.02641   -0.04384
 81 Cu   -0.00271   -0.01717   -0.03003
 82 Cu    0.00631    0.00047   -0.01341
 83 Cu   -0.01680   -0.00513    0.00635
 84 Cu    0.00042   -0.00245   -0.00355
 85 Cu    0.01190   -0.00358   -0.01560
 86 Cu    0.00373    0.01081    0.01977
 87 Cu   -0.00215   -0.00990    0.01929
 88 Cu    0.00810   -0.00433   -0.01034
 89 Cu    0.00211   -0.00321    0.00536
 90 Cu   -0.00106    0.00042    0.04445
 91 Cu   -0.00112    0.00103    0.03599
 92 Cu    0.00333    0.00281    0.03565
 93 Cu    0.00133   -0.00122    0.04312
 94 Cu   -0.01055   -0.02445   -0.03895
 95 Cu   -0.00015   -0.01861   -0.03003
 96 Cu   -0.01181   -0.01157   -0.04928
 97 Cu   -0.00338    0.01380   -0.00055
 98 Cu    0.00089   -0.00127    0.00324
 99 Cu   -0.00926    0.00599    0.00269
100 Cu   -0.00285    0.00610    0.00513
101 Cu   -0.00619    0.00111   -0.00436
102 Cu   -0.00961    0.00325    0.00033
103 Cu    0.00284    0.00507    0.02217
104 Cu   -0.00034   -0.00070    0.04268
105 Cu   -0.00100    0.00363    0.03557
106 Cu   -0.01407   -0.01137   -0.04589
107 Cu   -0.00383   -0.00269   -0.05511
108 Cu   -0.00844    0.00462    0.00720
109 Cu   -0.00403    0.00738    0.00670
110 Cu   -0.00541   -0.01284    0.02559
111 Cu   -0.00520    0.00319   -0.00057
112 Cu    0.00123    0.00157    0.03933
113 Cu    0.00276    0.00105    0.04235
114 Cu   -0.00355   -0.01415   -0.06626
115 Cu    0.00972   -0.01172   -0.05026
116 Cu    0.00697   -0.01389   -0.04771
117 Cu    0.01094   -0.00641    0.01281
118 Cu   -0.00103    0.00344   -0.01548
119 Cu    0.00809    0.00702    0.00299
120 Cu    0.01103    0.02227    0.01231
121 Cu    0.00320    0.01423    0.01740
122 H     0.16798   -0.18481    0.03219
123 H    -0.00436   -0.00662    0.05286
124 H     0.11046   -0.01374   -0.02237
125 H    -0.34230    0.03748    0.07937
126 H     0.04104   -0.02472   -0.17048
127 H     0.04372    0.14940    0.05860
128 H    -0.05228   -0.07667   -0.04532
129 H     0.03093   -0.07799   -0.01229
130 H     0.19605   -0.35924    0.13139
131 H     0.01044   -0.00321    0.01322
132 H     0.06049    0.01758   -0.02456
133 H    -0.27528    0.01179   -0.01823
134 H     0.01514   -0.00803   -0.23160
135 H    -0.21077   -0.41593    0.08723
136 H     0.03748    0.02138   -0.22063
137 H     0.00806    0.06023    0.02170
138 H    -0.12378    0.14911   -0.09543
139 O    -0.03668    0.07700   -0.05787
140 O     0.30224   -0.00997    0.11087
141 O     0.22779    0.47103    0.16167
142 O    -0.13780    0.13949    0.06369
143 O    -0.10690    0.13293    0.03430
144 O     0.32594    0.01018    0.26463
145 O    -0.15835    0.13398   -0.07736
146 O     0.08713   -0.21925    0.09603

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156623    1.459827   14.184410    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437338    3.682273   14.181307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.724387    1.464495   14.186475    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011200    3.685194   14.184215    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287646    4.409623   16.290628    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006093    2.188073   16.292019    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715625    4.411154   16.263238    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431802    2.181887   16.295318    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722032    5.916788   14.188143    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011598    8.138085   14.185675    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290799    5.910429   14.182191    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581034    8.143624   14.172589    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575790    6.643053   16.243830    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288178    8.863501   16.287688    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003659    6.638758   16.289920    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295622    1.461725   14.184897    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583576    3.693531   14.190016    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149201    4.409548   16.276824    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581757    2.185192   16.265097    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155995    5.912428   14.184728    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.436746    8.134872   14.182386    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715056    8.865333   16.265025    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429794    6.634471   16.296882    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147403    8.862447   16.276787    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342523    1.731672   19.671107    ( 0.0000,  0.0000,  0.0000)
  49 H      7.390576    2.628142   18.554902    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128561    2.378943   20.115368    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033071    4.518848   19.659977    ( 0.0000,  0.0000,  0.0000)
  52 H      4.159835    4.414269   18.548755    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764669    4.014087   19.691130    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358529    4.892403   18.533248    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694787    1.436200   20.059454    ( 0.0000,  0.0000,  0.0000)
  56 H      4.625974    3.154110   20.086871    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360658    6.187596   19.671481    ( 0.0000,  0.0000,  0.0000)
  58 H      7.413747    7.056276   18.575904    ( 0.0000,  0.0000,  0.0000)
  59 H      6.720334    6.902241   19.993916    ( 0.0000,  0.0000,  0.0000)
  60 H      3.042493    9.133812   19.648832    ( 0.0000,  0.0000,  0.0000)
  61 H      4.183637    9.020870   18.557403    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785154    8.464497   19.701099    ( 0.0000,  0.0000,  0.0000)
  63 H      1.347517    9.337745   18.525836    ( 0.0000,  0.0000,  0.0000)
  64 H      4.795291    5.945296   20.233944    ( 0.0000,  0.0000,  0.0000)
  65 H      4.687877    7.526493   20.255407    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522396    2.589448   19.555173    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037159    4.432140   19.551656    ( 0.0000,  0.0000,  0.0000)
  68 O      1.314580    0.406054   19.538525    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137446    2.308919   20.464543    ( 0.0000,  0.0000,  0.0000)
  70 O      7.649618    7.003741   19.548367    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047182    9.056714   19.555576    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317264    4.847824   19.545899    ( 0.0000,  0.0000,  0.0000)
  73 O      5.194726    6.754926   20.652333    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872753    1.465553   14.176009    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155711    3.686701   14.189898    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445363    1.466042   14.190279    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733290    3.680761   14.189208    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.007932    4.404839   16.314327    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726163    2.186776   16.310506    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.445395    4.414685   16.259429    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151198    2.181813   16.288454    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.449287    5.916687   14.184238    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730720    8.137151   14.194529    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010497    5.906361   14.195283    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289269    8.138126   14.187649    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292501    6.636443   16.284934    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005526    8.858752   16.321008    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727704    6.639801   16.308458    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010126    1.453735   14.195947    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291736    3.685291   14.186631    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866221    4.414375   16.288279    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292697    2.183418   16.285572    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874586    5.911455   14.183085    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159694    8.141065   14.175889    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438539    8.868103   16.277806    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156337    6.644048   16.268549    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.863703    8.865396   16.254004    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087951    1.749426   19.670782    ( 0.0000,  0.0000,  0.0000)
 123 H     15.067269    2.625054   18.547246    ( 0.0000,  0.0000,  0.0000)
 124 H     13.816546    2.397598   20.069918    ( 0.0000,  0.0000,  0.0000)
 125 H     10.667201    4.640082   19.611735    ( 0.0000,  0.0000,  0.0000)
 126 H     11.901800    4.487213   18.553109    ( 0.0000,  0.0000,  0.0000)
 127 H      8.641872    4.023462   19.696265    ( 0.0000,  0.0000,  0.0000)
 128 H     12.379615    1.474039   20.070581    ( 0.0000,  0.0000,  0.0000)
 129 H     12.292903    3.187425   20.079449    ( 0.0000,  0.0000,  0.0000)
 130 H      8.671456    5.644302   19.644021    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073162    7.074420   18.548126    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826403    6.801061   20.074586    ( 0.0000,  0.0000,  0.0000)
 133 H     10.717841    9.005296   19.663245    ( 0.0000,  0.0000,  0.0000)
 134 H     11.874258    8.927009   18.560754    ( 0.0000,  0.0000,  0.0000)
 135 H      8.489879    8.433530   19.685262    ( 0.0000,  0.0000,  0.0000)
 136 H      9.080850    9.333817   18.541985    ( 0.0000,  0.0000,  0.0000)
 137 H     12.377440    5.854287   20.055711    ( 0.0000,  0.0000,  0.0000)
 138 H     12.322878    7.565178   20.089515    ( 0.0000,  0.0000,  0.0000)
 139 O     15.177696    2.568689   19.560053    ( 0.0000,  0.0000,  0.0000)
 140 O     11.729120    4.508930   19.553130    ( 0.0000,  0.0000,  0.0000)
 141 O      9.056007    0.372385   19.551324    ( 0.0000,  0.0000,  0.0000)
 142 O     12.813316    2.334557   20.442410    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192145    7.019649   19.559029    ( 0.0000,  0.0000,  0.0000)
 144 O     11.737551    8.936729   19.567535    ( 0.0000,  0.0000,  0.0000)
 145 O      9.244131    4.818184   19.802849    ( 0.0000,  0.0000,  0.0000)
 146 O     12.826110    6.725761   20.444363    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:12:38  -2.66   +inf  -538.508584    4             
iter:   2  16:13:35  -2.62  -2.28  -537.918280    4             
iter:   3  16:14:32  -3.37  -2.41  -537.120658    3             
iter:   4  16:15:30  -4.00  -2.92  -537.076819    4             
iter:   5  16:16:27  -4.52  -3.27  -537.069763    3             
iter:   6  16:17:24  -4.70  -3.31  -537.070729    3             
iter:   7  16:18:22  -5.45  -3.33  -537.065760    2             
iter:   8  16:19:19  -5.16  -3.52  -537.063459    3             
iter:   9  16:20:16  -5.18  -3.78  -537.064275    3             
iter:  10  16:21:14  -5.35  -3.62  -537.063303    3             
iter:  11  16:22:11  -6.54  -4.00  -537.063026    2             
iter:  12  16:23:08  -6.60  -4.14  -537.063183    2             
iter:  13  16:24:06  -6.64  -4.24  -537.062955    2             
iter:  14  16:25:03  -6.90  -4.41  -537.063015    3             
iter:  15  16:26:01  -7.26  -4.55  -537.063017    2             
iter:  16  16:26:58  -7.12  -4.56  -537.062935    2             
iter:  17  16:27:55  -8.24  -4.91  -537.062934    2             

Converged after 17 iterations.

Dipole moment: (93.619645, -27.586327, 0.970451) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1227.551950
Potential:     +919.954759
External:        +0.000000
XC:            -250.809722
Entropy (-ST):   -1.069991
Local:          +21.878975
--------------------------
Free energy:   -537.597929
Extrapolated:  -537.062934

Fermi level: -1.92925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01856    0.35476
  0   592     -2.00342    0.33868
  0   593     -1.90470    0.21947
  0   594     -1.89728    0.21037

  1   591     -2.07485    0.40546
  1   592     -2.01144    0.34733
  1   593     -1.98757    0.32091
  1   594     -1.96606    0.29550


No gap

Forces in eV/Ang:
  0 Cu   -0.00130   -0.00018    0.03417
  1 Cu    0.00207    0.00406    0.04420
  2 Cu    0.00242   -0.00075    0.04506
  3 Cu    0.00137    0.00097    0.04584
  4 Cu   -0.00365   -0.01430   -0.08211
  5 Cu   -0.00041   -0.01537   -0.06586
  6 Cu    0.00294   -0.00967   -0.05808
  7 Cu   -0.01083   -0.01431   -0.06462
  8 Cu    0.00440    0.00343    0.00857
  9 Cu    0.00559    0.00106    0.01402
 10 Cu    0.00798    0.00556    0.01620
 11 Cu    0.00672    0.00269    0.01807
 12 Cu    0.00230    0.00194    0.02073
 13 Cu    0.00903    0.00095    0.03173
 14 Cu    0.00573    0.00594    0.02038
 15 Cu    0.00927    0.00440    0.01628
 16 Cu   -0.00085    0.00071    0.04376
 17 Cu   -0.00148    0.00076    0.03324
 18 Cu    0.00325    0.00057    0.03621
 19 Cu    0.00072   -0.00109    0.03734
 20 Cu   -0.01600   -0.02031   -0.08645
 21 Cu   -0.01750   -0.01409   -0.06604
 22 Cu   -0.00317   -0.01164   -0.06408
 23 Cu    0.00996    0.00362    0.01114
 24 Cu    0.00392    0.00355    0.02018
 25 Cu    0.00190    0.00184    0.02336
 26 Cu   -0.00273    0.00785    0.02637
 27 Cu    0.00328    0.00200    0.01706
 28 Cu    0.00631    0.00629    0.03341
 29 Cu    0.00907    0.00540    0.01544
 30 Cu    0.00200    0.00066    0.04255
 31 Cu   -0.00041    0.00153    0.03458
 32 Cu   -0.01159   -0.00124   -0.09553
 33 Cu   -0.01401   -0.01532   -0.08079
 34 Cu   -0.00216   -0.00328    0.01432
 35 Cu   -0.00227   -0.00279    0.00257
 36 Cu    0.00128    0.00336    0.00392
 37 Cu   -0.00159   -0.00042    0.01172
 38 Cu    0.00011    0.00171    0.04419
 39 Cu    0.00118    0.00222    0.04596
 40 Cu   -0.01514   -0.01422   -0.07386
 41 Cu   -0.00324   -0.01412   -0.07353
 42 Cu   -0.00083   -0.01358   -0.06497
 43 Cu    0.00462    0.00067    0.00839
 44 Cu    0.00748    0.00039    0.01512
 45 Cu    0.00961    0.00178    0.01444
 46 Cu    0.01095    0.00433    0.00703
 47 Cu    0.00498   -0.00015    0.00031
 48 H    -0.01280   -0.01777   -0.00218
 49 H    -0.00980    0.03450   -0.08057
 50 H     0.07962    0.04297   -0.04957
 51 H    -0.00687    0.05017    0.01492
 52 H     0.03612    0.04150   -0.03879
 53 H    -0.00825   -0.03116   -0.00037
 54 H     0.01002   -0.00861   -0.08840
 55 H     0.04578    0.09244    0.05535
 56 H     0.03254    0.00735   -0.00169
 57 H     0.01256   -0.03789   -0.00848
 58 H     0.05564   -0.02719   -0.12936
 59 H     0.03305   -0.01356    0.12697
 60 H    -0.09267   -0.04625    0.01944
 61 H     0.04327   -0.02961   -0.11720
 62 H    -0.00758   -0.04412    0.00601
 63 H     0.00154    0.00132   -0.13456
 64 H    -0.12282   -0.08889   -0.04570
 65 H     0.10840   -0.17810    0.08881
 66 O    -0.05522    0.03679    0.05356
 67 O     0.00120   -0.04409    0.08229
 68 O     0.05820    0.05586    0.15285
 69 O    -0.14979   -0.08171   -0.01438
 70 O    -0.08081   -0.00211    0.08873
 71 O     0.08909    0.03051    0.15044
 72 O     0.03999    0.02440    0.10320
 73 O     0.09774    0.34213   -0.14595
 74 Cu   -0.00068    0.00167    0.03843
 75 Cu    0.00045    0.00249    0.04665
 76 Cu    0.00167    0.00194    0.04132
 77 Cu    0.00044   -0.00016    0.04227
 78 Cu   -0.00366   -0.00696   -0.05069
 79 Cu    0.01430   -0.00539   -0.08171
 80 Cu   -0.00292   -0.02984   -0.05966
 81 Cu    0.00049   -0.01747   -0.04331
 82 Cu    0.00424    0.00025    0.01704
 83 Cu   -0.00222    0.00181    0.00823
 84 Cu   -0.00257   -0.00333    0.01000
 85 Cu    0.00134    0.00438    0.01033
 86 Cu   -0.00301    0.01063    0.01481
 87 Cu   -0.00530   -0.00064    0.01209
 88 Cu   -0.00162   -0.00119    0.01431
 89 Cu   -0.00047    0.00593    0.01643
 90 Cu   -0.00134    0.00016    0.04732
 91 Cu   -0.00053    0.00166    0.03934
 92 Cu    0.00172    0.00245    0.03685
 93 Cu    0.00099   -0.00139    0.04491
 94 Cu   -0.00912   -0.02554   -0.04987
 95 Cu    0.00440   -0.01997   -0.04989
 96 Cu   -0.01166   -0.01150   -0.05830
 97 Cu   -0.00968    0.00544    0.02536
 98 Cu   -0.00057    0.00023    0.00848
 99 Cu   -0.00370    0.00514    0.00715
100 Cu    0.00139    0.00221    0.00982
101 Cu   -0.00321    0.00135    0.00571
102 Cu   -0.00514    0.00457    0.00378
103 Cu   -0.00674    0.00049    0.01247
104 Cu   -0.00006   -0.00055    0.04557
105 Cu   -0.00067    0.00314    0.03902
106 Cu   -0.01314   -0.01191   -0.05716
107 Cu   -0.00431    0.00557   -0.07060
108 Cu   -0.00506    0.00756    0.01088
109 Cu   -0.00286    0.00241    0.01061
110 Cu   -0.00790   -0.00395   -0.01349
111 Cu   -0.00157    0.00534    0.00555
112 Cu    0.00068    0.00122    0.03925
113 Cu    0.00197   -0.00020    0.04222
114 Cu   -0.00129   -0.02386   -0.08908
115 Cu    0.01492   -0.01157   -0.07375
116 Cu    0.00563   -0.01920   -0.06152
117 Cu    0.00314    0.00761    0.02060
118 Cu   -0.00108   -0.00082    0.01526
119 Cu   -0.00401    0.00045    0.00829
120 Cu   -0.00061    0.00984    0.03360
121 Cu   -0.00103    0.00602    0.02903
122 H     0.05956   -0.05850    0.02656
123 H    -0.01389   -0.00902    0.02213
124 H     0.01222   -0.02137   -0.00113
125 H    -0.12117   -0.00404    0.08330
126 H     0.00740    0.00401    0.05961
127 H     0.05296    0.14766    0.04138
128 H    -0.03035   -0.01957   -0.02207
129 H     0.02020   -0.02199   -0.01814
130 H     0.10651   -0.22151    0.08812
131 H     0.00763   -0.01060    0.01341
132 H     0.01403   -0.00150   -0.00228
133 H    -0.07866    0.01640   -0.01202
134 H    -0.00200   -0.00328   -0.06967
135 H    -0.02955   -0.12861    0.04396
136 H     0.01687    0.01799   -0.07590
137 H     0.00922    0.02641    0.00798
138 H    -0.04762    0.05039   -0.03186
139 O    -0.00939    0.04151   -0.03320
140 O     0.17456   -0.04256   -0.14247
141 O     0.10939    0.15867    0.02172
142 O    -0.04261    0.05302    0.00643
143 O    -0.03139    0.06109    0.01010
144 O     0.11512    0.00740    0.07046
145 O    -0.22071    0.01132    0.05678
146 O     0.03944   -0.07375    0.00876

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157443    1.459843   14.189924    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440539    3.682525   14.190288    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726670    1.464158   14.194728    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012642    3.686518   14.196140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289511    4.410038   16.306252    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008462    2.186961   16.305851    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719345    4.411428   16.276774    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434440    2.181986   16.303452    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724824    5.915849   14.196191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012422    8.139243   14.196076    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295279    5.911780   14.199579    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580718    8.142294   14.190386    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578141    6.640379   16.264345    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291174    8.862242   16.304586    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008121    6.638449   16.297474    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296714    1.459800   14.197295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580655    3.691010   14.191278    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149878    4.409403   16.282446    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580198    2.186279   16.277208    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156580    5.912123   14.189980    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439363    8.135201   14.191465    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719213    8.865514   16.277885    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432851    6.634130   16.302148    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148804    8.862314   16.282177    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333922    1.733164   19.671887    ( 0.0000,  0.0000,  0.0000)
  49 H      7.385981    2.635134   18.550441    ( 0.0000,  0.0000,  0.0000)
  50 H      6.142880    2.383028   20.097865    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035293    4.539168   19.665075    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172215    4.432568   18.553782    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776468    4.009344   19.691042    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366934    4.888776   18.528614    ( 0.0000,  0.0000,  0.0000)
  55 H      4.701617    1.445615   20.059585    ( 0.0000,  0.0000,  0.0000)
  56 H      4.624840    3.156536   20.083411    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359739    6.186462   19.669787    ( 0.0000,  0.0000,  0.0000)
  58 H      7.402428    7.044580   18.582659    ( 0.0000,  0.0000,  0.0000)
  59 H      6.703513    6.898491   20.001550    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038755    9.097413   19.654568    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191925    9.005413   18.561480    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799796    8.464095   19.703798    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353650    9.338430   18.518355    ( 0.0000,  0.0000,  0.0000)
  64 H      4.775662    5.944239   20.224531    ( 0.0000,  0.0000,  0.0000)
  65 H      4.689905    7.538546   20.240636    ( 0.0000,  0.0000,  0.0000)
  66 O      7.513649    2.586205   19.556014    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044577    4.434817   19.554961    ( 0.0000,  0.0000,  0.0000)
  68 O      1.319601    0.413743   19.540369    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138610    2.309967   20.463922    ( 0.0000,  0.0000,  0.0000)
  70 O      7.636428    7.008105   19.553735    ( 0.0000,  0.0000,  0.0000)
  71 O      4.056710    9.043457   19.563080    ( 0.0000,  0.0000,  0.0000)
  72 O      1.313398    4.855549   19.546697    ( 0.0000,  0.0000,  0.0000)
  73 O      5.197836    6.769547   20.604248    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872306    1.464459   14.189619    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.158181    3.686817   14.192528    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443033    1.464245   14.197973    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.729728    3.683205   14.200030    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.004478    4.406216   16.321221    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.723279    2.187603   16.316360    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.440083    4.413762   16.275355    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.149314    2.183975   16.300018    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444377    5.915685   14.198115    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729225    8.137045   14.199759    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010088    5.907016   14.200084    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289882    8.137599   14.193194    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292119    6.636196   16.291773    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004376    8.859161   16.326095    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.723027    6.638093   16.314069    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008804    1.455265   14.201243    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290977    3.684773   14.192108    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.862580    4.413628   16.274316    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292837    2.184371   16.291498    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.872484    5.916577   14.189788    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158152    8.138974   14.189173    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.433895    8.865720   16.285323    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.151547    6.640656   16.289348    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.862199    8.864231   16.270356    ( 0.0000,  0.0000,  0.0000)
 122 H      8.082002    1.749295   19.670619    ( 0.0000,  0.0000,  0.0000)
 123 H     15.061645    2.623137   18.546218    ( 0.0000,  0.0000,  0.0000)
 124 H     13.823244    2.388597   20.063444    ( 0.0000,  0.0000,  0.0000)
 125 H     10.692718    4.614710   19.630030    ( 0.0000,  0.0000,  0.0000)
 126 H     11.902384    4.492328   18.539886    ( 0.0000,  0.0000,  0.0000)
 127 H      8.610068    4.035561   19.704197    ( 0.0000,  0.0000,  0.0000)
 128 H     12.378341    1.468898   20.062191    ( 0.0000,  0.0000,  0.0000)
 129 H     12.304366    3.188416   20.069337    ( 0.0000,  0.0000,  0.0000)
 130 H      8.643121    5.641922   19.664241    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073102    7.072355   18.547475    ( 0.0000,  0.0000,  0.0000)
 132 H     13.840809    6.802982   20.068346    ( 0.0000,  0.0000,  0.0000)
 133 H     10.723743    9.012869   19.660610    ( 0.0000,  0.0000,  0.0000)
 134 H     11.873903    8.926941   18.554021    ( 0.0000,  0.0000,  0.0000)
 135 H      8.507754    8.438103   19.688945    ( 0.0000,  0.0000,  0.0000)
 136 H      9.080616    9.337586   18.533399    ( 0.0000,  0.0000,  0.0000)
 137 H     12.384187    5.857560   20.049751    ( 0.0000,  0.0000,  0.0000)
 138 H     12.322014    7.576559   20.082755    ( 0.0000,  0.0000,  0.0000)
 139 O     15.174224    2.574988   19.555914    ( 0.0000,  0.0000,  0.0000)
 140 O     11.749375    4.490238   19.553988    ( 0.0000,  0.0000,  0.0000)
 141 O      9.078910    0.380343   19.542701    ( 0.0000,  0.0000,  0.0000)
 142 O     12.812527    2.332508   20.447178    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190313    7.026676   19.558236    ( 0.0000,  0.0000,  0.0000)
 144 O     11.746214    8.936498   19.565077    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210129    4.821857   19.807175    ( 0.0000,  0.0000,  0.0000)
 146 O     12.825373    6.723754   20.450124    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:29:31  -2.36   +inf  -539.020962    4             
iter:   2  16:30:28  -2.53  -2.21  -538.147677    4             
iter:   3  16:31:26  -3.25  -2.34  -537.151672    3             
iter:   4  16:32:23  -3.83  -2.76  -537.087600    4             
iter:   5  16:33:20  -4.33  -3.01  -537.065257    3             
iter:   6  16:34:18  -4.24  -3.19  -537.060079    3             
iter:   7  16:35:15  -5.09  -3.19  -537.053500    3             
iter:   8  16:36:12  -5.07  -3.35  -537.050919    2             
iter:   9  16:37:09  -4.77  -3.45  -537.052520    3             
iter:  10  16:38:07  -5.32  -3.58  -537.049148    2             
iter:  11  16:39:04  -6.04  -3.85  -537.048914    3             
iter:  12  16:40:01  -6.38  -3.98  -537.048694    3             
iter:  13  16:40:59  -6.24  -4.11  -537.048669    2             
iter:  14  16:41:56  -6.53  -4.32  -537.048663    2             
iter:  15  16:42:53  -7.55  -4.21  -537.048677    2             

Converged after 15 iterations.

Dipole moment: (93.483574, -26.468574, 0.932729) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1233.938722
Potential:     +924.929357
External:        +0.000000
XC:            -249.333747
Entropy (-ST):   -1.070827
Local:          +21.829849
--------------------------
Free energy:   -537.584090
Extrapolated:  -537.048677

Fermi level: -1.94632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.03581    0.35495
  0   592     -2.02088    0.33911
  0   593     -1.92448    0.22280
  0   594     -1.91026    0.20541

  1   591     -2.09259    0.40597
  1   592     -2.02869    0.34750
  1   593     -1.99976    0.31526
  1   594     -1.98552    0.29839


No gap

Forces in eV/Ang:
  0 Cu   -0.00118   -0.00042    0.03708
  1 Cu    0.00225    0.00370    0.04764
  2 Cu    0.00259   -0.00046    0.04784
  3 Cu    0.00135    0.00089    0.04896
  4 Cu    0.00085   -0.01253   -0.04593
  5 Cu    0.00369   -0.01604   -0.03640
  6 Cu   -0.00621   -0.01650   -0.02858
  7 Cu   -0.00664   -0.01428   -0.02838
  8 Cu    0.00582    0.00544   -0.00725
  9 Cu   -0.00407   -0.00122   -0.01690
 10 Cu    0.00470    0.01025   -0.00451
 11 Cu    0.00661   -0.00975   -0.02377
 12 Cu   -0.00634   -0.01335   -0.01465
 13 Cu    0.00105    0.00570   -0.00034
 14 Cu   -0.01310    0.00342   -0.00926
 15 Cu   -0.00527    0.00168    0.00067
 16 Cu   -0.00116    0.00059    0.04756
 17 Cu   -0.00159    0.00161    0.03703
 18 Cu    0.00327    0.00066    0.03967
 19 Cu    0.00084   -0.00062    0.04127
 20 Cu   -0.01019   -0.02026   -0.03154
 21 Cu   -0.00591   -0.01122   -0.01853
 22 Cu   -0.00922   -0.00487   -0.03238
 23 Cu    0.00525    0.00734   -0.02254
 24 Cu    0.00732   -0.00228   -0.01836
 25 Cu   -0.01500   -0.01041   -0.05840
 26 Cu   -0.00367    0.01924   -0.04814
 27 Cu    0.00024    0.01260   -0.03875
 28 Cu   -0.00758    0.01329   -0.00024
 29 Cu   -0.01344    0.00755    0.02206
 30 Cu    0.00187    0.00078    0.04728
 31 Cu   -0.00091    0.00104    0.03832
 32 Cu   -0.01030   -0.00592   -0.04132
 33 Cu   -0.00989   -0.01210   -0.05177
 34 Cu   -0.00944   -0.00024   -0.03363
 35 Cu    0.00532    0.00087   -0.00946
 36 Cu   -0.00337    0.00497    0.00345
 37 Cu    0.00331   -0.00571   -0.02027
 38 Cu    0.00025    0.00174    0.04659
 39 Cu    0.00169    0.00246    0.04919
 40 Cu   -0.01024   -0.01146   -0.04681
 41 Cu    0.00011   -0.01265   -0.03853
 42 Cu    0.00313   -0.01406   -0.03615
 43 Cu    0.00710    0.00213   -0.00968
 44 Cu    0.00250   -0.00125   -0.02093
 45 Cu   -0.00940    0.00164   -0.01275
 46 Cu   -0.00326    0.00414    0.00946
 47 Cu   -0.00106    0.00345    0.00692
 48 H    -0.01298    0.02639   -0.01873
 49 H     0.01867    0.00557    0.06240
 50 H    -0.17893    0.01406    0.08027
 51 H     0.22353   -0.00955   -0.03367
 52 H     0.02687    0.03562   -0.09203
 53 H    -0.01100    0.04377    0.00166
 54 H    -0.01053    0.00762    0.06835
 55 H    -0.03113   -0.01953    0.03525
 56 H     0.07484   -0.08559    0.05124
 57 H    -0.09234    0.08881   -0.00524
 58 H     0.03138   -0.00212   -0.17405
 59 H     0.06494    0.04304    0.03781
 60 H     0.30375    0.01334   -0.02114
 61 H     0.02496   -0.02711    0.01811
 62 H    -0.00088    0.05074   -0.00933
 63 H    -0.00379    0.01587    0.14591
 64 H    -0.00850    0.18645    0.00526
 65 H    -0.20111    0.22956   -0.19205
 66 O    -0.14544    0.03349   -0.07962
 67 O    -0.29434    0.03466    0.18681
 68 O     0.03127   -0.08886   -0.11370
 69 O     0.18765    0.15649   -0.13782
 70 O    -0.01740    0.04523    0.20755
 71 O    -0.39079    0.04568   -0.01466
 72 O     0.09803   -0.06205   -0.05860
 73 O     0.30752   -0.46462    0.40382
 74 Cu   -0.00053    0.00142    0.04198
 75 Cu    0.00075    0.00225    0.04965
 76 Cu    0.00142    0.00195    0.04554
 77 Cu    0.00043   -0.00063    0.04558
 78 Cu    0.00209   -0.01028   -0.02661
 79 Cu    0.00865   -0.00860   -0.03872
 80 Cu   -0.00864   -0.02564   -0.03170
 81 Cu   -0.00177   -0.01643   -0.01968
 82 Cu    0.00510    0.00132   -0.03658
 83 Cu   -0.01890   -0.00694   -0.00514
 84 Cu    0.00297    0.00349   -0.01653
 85 Cu    0.01378   -0.00646   -0.03275
 86 Cu    0.00842    0.00640    0.01044
 87 Cu    0.00490   -0.01040    0.01177
 88 Cu    0.01657   -0.00172   -0.02179
 89 Cu    0.00829   -0.00839   -0.01624
 90 Cu   -0.00124   -0.00001    0.05030
 91 Cu   -0.00063    0.00191    0.04187
 92 Cu    0.00203    0.00239    0.04020
 93 Cu    0.00075   -0.00072    0.04794
 94 Cu   -0.00883   -0.02300   -0.02975
 95 Cu   -0.00409   -0.01771   -0.01248
 96 Cu   -0.01123   -0.01095   -0.03781
 97 Cu    0.00323    0.01349   -0.02536
 98 Cu    0.00297   -0.00196   -0.00621
 99 Cu   -0.00825    0.00436   -0.00561
100 Cu   -0.00158    0.00820   -0.00779
101 Cu   -0.00448    0.00235   -0.00833
102 Cu   -0.00553    0.00168   -0.00428
103 Cu    0.01254    0.00854    0.01421
104 Cu   -0.00010   -0.00059    0.04811
105 Cu   -0.00063    0.00306    0.04165
106 Cu   -0.01390   -0.01078   -0.03347
107 Cu   -0.00316   -0.00480   -0.04506
108 Cu   -0.00380    0.00069   -0.00546
109 Cu   -0.00062    0.00943   -0.00537
110 Cu    0.00570   -0.01075    0.04105
111 Cu   -0.00292   -0.00088   -0.00600
112 Cu    0.00045    0.00111    0.04221
113 Cu    0.00178    0.00068    0.04585
114 Cu   -0.00614   -0.01348   -0.04697
115 Cu    0.00752   -0.01391   -0.03364
116 Cu    0.00579   -0.01253   -0.03262
117 Cu    0.01229   -0.01426   -0.00754
118 Cu   -0.00221    0.00524   -0.03452
119 Cu    0.01798    0.01095   -0.00073
120 Cu    0.01841    0.02217   -0.01731
121 Cu    0.01044    0.01415   -0.01427
122 H     0.09091   -0.08036    0.01605
123 H    -0.02388    0.01357   -0.09638
124 H    -0.18553    0.01532    0.11719
125 H     0.00634    0.01413    0.04350
126 H    -0.02904   -0.03665    0.33485
127 H    -0.09576   -0.06524    0.02890
128 H     0.05113    0.16416    0.09241
129 H     0.00559   -0.05726    0.00850
130 H    -0.07327    0.09108    0.02899
131 H    -0.01453    0.02992   -0.03336
132 H    -0.26676   -0.01231    0.12688
133 H    -0.04199   -0.00024   -0.00270
134 H     0.02409   -0.01015    0.01419
135 H     0.07874    0.04165   -0.00148
136 H     0.04928    0.02774   -0.11379
137 H     0.03070    0.07966    0.07423
138 H     0.10334   -0.24224    0.10203
139 O     0.03970   -0.07689    0.10462
140 O    -0.12103    0.07564   -0.44001
141 O    -0.13609   -0.07207    0.15219
142 O     0.13182   -0.16760   -0.22965
143 O     0.07975   -0.15763    0.06553
144 O     0.05301   -0.00290   -0.03150
145 O     0.40595   -0.11734    0.10745
146 O     0.20519    0.24658   -0.32340

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.156948    1.459833   14.186598    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438608    3.682373   14.184870    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725293    1.464361   14.189749    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011772    3.685719   14.188946    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288386    4.409788   16.296827    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007033    2.187632   16.297507    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717101    4.411263   16.268608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432849    2.181926   16.298545    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.723139    5.916416   14.191336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011925    8.138545   14.189802    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292576    5.910965   14.189090    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580908    8.143096   14.179650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576723    6.641992   16.251969    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289367    8.863001   16.294392    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005429    6.638635   16.292917    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296055    1.460961   14.189816    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582417    3.692531   14.190517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149470    4.409491   16.279054    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581139    2.185623   16.269902    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156227    5.912307   14.186812    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437784    8.135002   14.185988    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716705    8.865405   16.270127    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431007    6.634336   16.298971    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147959    8.862394   16.278926    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339111    1.732264   19.671417    ( 0.0000,  0.0000,  0.0000)
  49 H      7.388753    2.630916   18.553132    ( 0.0000,  0.0000,  0.0000)
  50 H      6.134242    2.380564   20.108423    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033953    4.526910   19.662000    ( 0.0000,  0.0000,  0.0000)
  52 H      4.164747    4.421529   18.550750    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769350    4.012205   19.691095    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361864    4.890964   18.531409    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697497    1.439935   20.059506    ( 0.0000,  0.0000,  0.0000)
  56 H      4.625524    3.155072   20.085498    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360294    6.187147   19.670809    ( 0.0000,  0.0000,  0.0000)
  58 H      7.409256    7.051636   18.578584    ( 0.0000,  0.0000,  0.0000)
  59 H      6.713660    6.900753   19.996945    ( 0.0000,  0.0000,  0.0000)
  60 H      3.041010    9.119370   19.651108    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186925    9.014738   18.559021    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790963    8.464338   19.702170    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349951    9.338017   18.522868    ( 0.0000,  0.0000,  0.0000)
  64 H      4.787503    5.944877   20.230210    ( 0.0000,  0.0000,  0.0000)
  65 H      4.688682    7.531275   20.249546    ( 0.0000,  0.0000,  0.0000)
  66 O      7.518926    2.588161   19.555507    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040102    4.433202   19.552967    ( 0.0000,  0.0000,  0.0000)
  68 O      1.316572    0.409105   19.539257    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137908    2.309334   20.464297    ( 0.0000,  0.0000,  0.0000)
  70 O      7.644385    7.005473   19.550497    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050962    9.051454   19.558553    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315730    4.850889   19.546215    ( 0.0000,  0.0000,  0.0000)
  73 O      5.195960    6.760727   20.633255    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872576    1.465119   14.181409    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156691    3.686747   14.190941    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444439    1.465329   14.193331    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731877    3.681731   14.193501    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006562    4.405385   16.317062    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725019    2.187104   16.312828    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443287    4.414319   16.265747    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150451    2.182671   16.293042    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447339    5.916289   14.189744    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730127    8.137109   14.196604    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010335    5.906621   14.197188    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289512    8.137917   14.189849    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292350    6.636345   16.287647    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005070    8.858914   16.323026    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725849    6.639124   16.310684    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009601    1.454342   14.198048    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291435    3.685086   14.188804    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864777    4.414079   16.282739    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292753    2.183796   16.287923    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873752    5.913487   14.185745    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159082    8.140235   14.181159    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.436696    8.867157   16.280789    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154436    6.642702   16.276801    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.863106    8.864934   16.260492    ( 0.0000,  0.0000,  0.0000)
 122 H      8.085591    1.749374   19.670717    ( 0.0000,  0.0000,  0.0000)
 123 H     15.065037    2.624293   18.546838    ( 0.0000,  0.0000,  0.0000)
 124 H     13.819204    2.394027   20.067350    ( 0.0000,  0.0000,  0.0000)
 125 H     10.677325    4.630016   19.618993    ( 0.0000,  0.0000,  0.0000)
 126 H     11.902032    4.489243   18.547863    ( 0.0000,  0.0000,  0.0000)
 127 H      8.629254    4.028262   19.699412    ( 0.0000,  0.0000,  0.0000)
 128 H     12.379110    1.471999   20.067253    ( 0.0000,  0.0000,  0.0000)
 129 H     12.297451    3.187818   20.075437    ( 0.0000,  0.0000,  0.0000)
 130 H      8.660214    5.643358   19.652043    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073138    7.073601   18.547868    ( 0.0000,  0.0000,  0.0000)
 132 H     13.832119    6.801823   20.072110    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720182    9.008301   19.662200    ( 0.0000,  0.0000,  0.0000)
 134 H     11.874117    8.926982   18.558083    ( 0.0000,  0.0000,  0.0000)
 135 H      8.496971    8.435344   19.686723    ( 0.0000,  0.0000,  0.0000)
 136 H      9.080757    9.335313   18.538579    ( 0.0000,  0.0000,  0.0000)
 137 H     12.380116    5.855585   20.053346    ( 0.0000,  0.0000,  0.0000)
 138 H     12.322535    7.569694   20.086833    ( 0.0000,  0.0000,  0.0000)
 139 O     15.176319    2.571188   19.558411    ( 0.0000,  0.0000,  0.0000)
 140 O     11.737156    4.501514   19.553470    ( 0.0000,  0.0000,  0.0000)
 141 O      9.065094    0.375542   19.547903    ( 0.0000,  0.0000,  0.0000)
 142 O     12.813003    2.333744   20.444302    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191418    7.022437   19.558714    ( 0.0000,  0.0000,  0.0000)
 144 O     11.740988    8.936637   19.566559    ( 0.0000,  0.0000,  0.0000)
 145 O      9.230641    4.819642   19.804565    ( 0.0000,  0.0000,  0.0000)
 146 O     12.825818    6.724965   20.446648    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:44:29  -2.79   +inf  -537.616291    4             
iter:   2  16:45:26  -3.19  -2.51  -537.306577    4             
iter:   3  16:46:24  -3.86  -2.67  -537.110454    3             
iter:   4  16:47:21  -4.20  -2.99  -537.084184    3             
iter:   5  16:48:18  -4.78  -3.27  -537.077947    3             
iter:   6  16:49:16  -4.86  -3.45  -537.076043    3             
iter:   7  16:50:13  -5.53  -3.54  -537.074558    3             
iter:   8  16:51:10  -5.07  -3.63  -537.074207    2             
iter:   9  16:52:08  -5.66  -3.84  -537.073182    2             
iter:  10  16:53:05  -6.17  -4.08  -537.073157    2             
iter:  11  16:54:02  -6.49  -4.13  -537.073301    2             
iter:  12  16:55:00  -7.01  -4.22  -537.073172    2             
iter:  13  16:55:57  -6.67  -4.30  -537.073273    2             
iter:  14  16:56:55  -7.43  -4.40  -537.073223    2             

Converged after 14 iterations.

Dipole moment: (93.567829, -27.172380, 0.951964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1229.481577
Potential:     +921.329549
External:        +0.000000
XC:            -250.300836
Entropy (-ST):   -1.070143
Local:          +21.914712
--------------------------
Free energy:   -537.608294
Extrapolated:  -537.073223

Fermi level: -1.93706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02665    0.35505
  0   592     -2.01131    0.33878
  0   593     -1.91326    0.22039
  0   594     -1.90350    0.20844

  1   591     -2.08286    0.40562
  1   592     -2.01951    0.34759
  1   593     -1.99369    0.31896
  1   594     -1.97452    0.29629


No gap

Forces in eV/Ang:
  0 Cu   -0.00200   -0.00051    0.03332
  1 Cu    0.00138    0.00410    0.04452
  2 Cu    0.00195   -0.00087    0.04194
  3 Cu    0.00052    0.00131    0.04383
  4 Cu   -0.00131   -0.01334   -0.06670
  5 Cu    0.00181   -0.01542   -0.05389
  6 Cu   -0.00059   -0.01256   -0.04417
  7 Cu   -0.00856   -0.01447   -0.04848
  8 Cu    0.00443    0.00477    0.00345
  9 Cu    0.00268    0.00100    0.00418
 10 Cu    0.00817    0.00739    0.00922
 11 Cu    0.00751   -0.00141    0.00605
 12 Cu    0.00034   -0.00466    0.01825
 13 Cu    0.00893    0.00366    0.03545
 14 Cu    0.00187    0.00453    0.01713
 15 Cu    0.00842    0.00386    0.02208
 16 Cu   -0.00154    0.00107    0.04454
 17 Cu   -0.00154    0.00108    0.03439
 18 Cu    0.00235    0.00083    0.03547
 19 Cu    0.00012   -0.00112    0.03759
 20 Cu   -0.01331   -0.02012   -0.06275
 21 Cu   -0.01265   -0.01292   -0.04561
 22 Cu   -0.00595   -0.00873   -0.04988
 23 Cu    0.00980    0.00501    0.00320
 24 Cu    0.00653    0.00030    0.00972
 25 Cu   -0.00489   -0.00253   -0.00156
 26 Cu   -0.00330    0.01195    0.00180
 27 Cu    0.00173    0.00625    0.00800
 28 Cu    0.00356    0.00972    0.03358
 29 Cu    0.00424    0.00473    0.02515
 30 Cu    0.00170    0.00031    0.04399
 31 Cu   -0.00042    0.00117    0.03568
 32 Cu   -0.01083   -0.00361   -0.07169
 33 Cu   -0.01203   -0.01368   -0.06941
 34 Cu   -0.00439   -0.00242   -0.00097
 35 Cu    0.00022   -0.00142    0.00378
 36 Cu    0.00281    0.00504    0.00853
 37 Cu   -0.00090   -0.00231    0.01543
 38 Cu   -0.00038    0.00187    0.04112
 39 Cu    0.00061    0.00201    0.04389
 40 Cu   -0.01298   -0.01346   -0.06336
 41 Cu   -0.00112   -0.01382   -0.05886
 42 Cu    0.00147   -0.01381   -0.05336
 43 Cu    0.00584    0.00084    0.00390
 44 Cu    0.00679   -0.00113    0.00274
 45 Cu    0.00523    0.00289    0.01350
 46 Cu    0.00831    0.00286    0.01360
 47 Cu    0.00554    0.00144    0.00886
 48 H    -0.01079   -0.00022   -0.00789
 49 H     0.00208    0.02175   -0.02281
 50 H    -0.02986    0.03032    0.00507
 51 H     0.08436    0.02457   -0.00443
 52 H     0.03145    0.03612   -0.06132
 53 H    -0.01226   -0.00261    0.00191
 54 H     0.00145   -0.00215   -0.02617
 55 H     0.01779    0.05148    0.05037
 56 H     0.05022   -0.03134    0.02016
 57 H    -0.02886    0.01352   -0.00549
 58 H     0.04798   -0.01492   -0.14823
 59 H     0.04824    0.00893    0.08956
 60 H     0.06569   -0.01903    0.00372
 61 H     0.03656   -0.02800   -0.06389
 62 H    -0.00810   -0.00806    0.00128
 63 H    -0.00131    0.00642   -0.02139
 64 H    -0.07944    0.01278   -0.02760
 65 H    -0.01363   -0.02254   -0.02417
 66 O    -0.10299    0.03059    0.00203
 67 O    -0.10599   -0.00060    0.12452
 68 O     0.05671   -0.00423    0.05796
 69 O    -0.03204    0.00120   -0.06881
 70 O    -0.04416    0.01282    0.12515
 71 O    -0.09466    0.01319    0.08702
 72 O     0.06712   -0.01248    0.04776
 73 O     0.18858    0.04652    0.06044
 74 Cu    0.00011    0.00126    0.03748
 75 Cu    0.00124    0.00275    0.04423
 76 Cu    0.00217    0.00157    0.04255
 77 Cu    0.00131   -0.00035    0.04211
 78 Cu   -0.00187   -0.00809   -0.03988
 79 Cu    0.01163   -0.00711   -0.06273
 80 Cu   -0.00567   -0.02768   -0.04842
 81 Cu   -0.00126   -0.01733   -0.03326
 82 Cu    0.00428    0.00015   -0.00058
 83 Cu   -0.00909   -0.00210    0.00582
 84 Cu   -0.00068   -0.00140    0.00157
 85 Cu    0.00602   -0.00022   -0.00469
 86 Cu   -0.00060    0.00992    0.01961
 87 Cu   -0.00473   -0.00385    0.01836
 88 Cu    0.00221   -0.00116    0.01354
 89 Cu   -0.00098    0.00129    0.01630
 90 Cu   -0.00108    0.00027    0.04421
 91 Cu   -0.00074    0.00140    0.03573
 92 Cu    0.00292    0.00283    0.03564
 93 Cu    0.00142   -0.00144    0.04267
 94 Cu   -0.00987   -0.02502   -0.04180
 95 Cu    0.00047   -0.01875   -0.03472
 96 Cu   -0.01186   -0.01125   -0.05043
 97 Cu   -0.00474    0.00879    0.00630
 98 Cu    0.00015   -0.00019    0.00406
 99 Cu   -0.00598    0.00484    0.00354
100 Cu   -0.00072    0.00435    0.00449
101 Cu   -0.00300    0.00073    0.00303
102 Cu   -0.00723    0.00349    0.00594
103 Cu   -0.00282    0.00290    0.02350
104 Cu    0.00009   -0.00078    0.04231
105 Cu   -0.00084    0.00349    0.03540
106 Cu   -0.01360   -0.01132   -0.04803
107 Cu   -0.00385    0.00077   -0.05869
108 Cu   -0.00557    0.00504    0.00709
109 Cu   -0.00275    0.00535    0.00696
110 Cu   -0.00509   -0.00675    0.02019
111 Cu   -0.00183    0.00274    0.00253
112 Cu    0.00130    0.00151    0.03923
113 Cu    0.00295    0.00003    0.04216
114 Cu   -0.00307   -0.01939   -0.07031
115 Cu    0.01138   -0.01262   -0.05659
116 Cu    0.00607   -0.01607   -0.04888
117 Cu    0.00545   -0.00053    0.01391
118 Cu   -0.00208    0.00226   -0.00259
119 Cu    0.00172    0.00405    0.01440
120 Cu    0.00277    0.01411    0.02796
121 Cu    0.00008    0.00914    0.02932
122 H     0.07274   -0.06624    0.02240
123 H    -0.01651    0.00033   -0.02400
124 H    -0.07015   -0.00504    0.04748
125 H    -0.06713    0.00742    0.06479
126 H    -0.01018   -0.01304    0.16868
127 H     0.00004    0.06490    0.03620
128 H     0.00129    0.05571    0.02466
129 H     0.01061   -0.03617   -0.00496
130 H     0.03995   -0.10207    0.06003
131 H    -0.00168    0.00608   -0.00496
132 H    -0.10669   -0.00802    0.05214
133 H    -0.06727    0.00833   -0.00701
134 H     0.00755   -0.00552   -0.03561
135 H     0.00936   -0.06121    0.02623
136 H     0.02970    0.02096   -0.09153
137 H     0.01813    0.05089    0.03837
138 H     0.01369   -0.07278    0.02384
139 O     0.00457   -0.01204    0.02906
140 O     0.04544   -0.00738   -0.24177
141 O     0.01716    0.06130    0.07792
142 O     0.02923   -0.03248   -0.08240
143 O     0.00292   -0.02571    0.04041
144 O     0.09576    0.00222    0.04056
145 O     0.00027   -0.03654    0.09801
146 O     0.10439    0.04825   -0.11772

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H HO   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157746    1.460542   14.188807    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440209    3.682903   14.188576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727006    1.465341   14.193364    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013136    3.686799   14.193872    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289607    4.410564   16.303613    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009056    2.188212   16.305475    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719204    4.412517   16.275120    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435171    2.182959   16.303229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725116    5.916902   14.194413    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012850    8.139709   14.194418    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294224    5.911991   14.195685    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580774    8.144221   14.186808    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578209    6.642242   16.260018    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291325    8.864221   16.302926    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007982    6.639736   16.296096    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296359    1.460621   14.194315    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581398    3.691894   14.190525    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150466    4.410576   16.281605    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580734    2.186772   16.275420    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156994    5.912491   14.188963    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439489    8.135397   14.189726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719351    8.866502   16.276187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433343    6.635136   16.301181    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149414    8.863069   16.281327    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333373    1.732942   19.672265    ( 0.0000,  0.0000,  0.0000)
  49 H      7.389767    2.636364   18.551805    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136559    2.386071   20.104256    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040613    4.536098   19.665979    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171763    4.429715   18.554896    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770904    4.009212   19.692096    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363890    4.888664   18.530849    ( 0.0000,  0.0000,  0.0000)
  55 H      4.699831    1.446340   20.063528    ( 0.0000,  0.0000,  0.0000)
  56 H      4.627639    3.155571   20.086390    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358202    6.188070   19.670753    ( 0.0000,  0.0000,  0.0000)
  58 H      7.417032    7.042270   18.575242    ( 0.0000,  0.0000,  0.0000)
  59 H      6.720992    6.898903   20.011543    ( 0.0000,  0.0000,  0.0000)
  60 H      3.046307    9.108644   19.655081    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194341    9.012669   18.564987    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796476    8.463605   19.705312    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349560    9.338414   18.521234    ( 0.0000,  0.0000,  0.0000)
  64 H      4.780679    5.954040   20.241384    ( 0.0000,  0.0000,  0.0000)
  65 H      4.693409    7.534018   20.254715    ( 0.0000,  0.0000,  0.0000)
  66 O      7.509686    2.590130   19.555079    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036688    4.434863   19.560404    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323228    0.412512   19.541392    ( 0.0000,  0.0000,  0.0000)
  69 O      5.136984    2.313216   20.462702    ( 0.0000,  0.0000,  0.0000)
  70 O      7.646757    7.005166   19.553339    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047414    9.050578   19.562974    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319098    4.853280   19.548174    ( 0.0000,  0.0000,  0.0000)
  73 O      5.211716    6.764610   20.631079    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873169    1.465308   14.186677    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.157439    3.687170   14.191855    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443705    1.464868   14.196257    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731237    3.683156   14.197205    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.005550    4.407655   16.320721    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.723753    2.187834   16.315913    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.441620    4.414648   16.272436    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.149919    2.184683   16.298459    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445200    5.917106   14.195577    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729848    8.137527   14.198713    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009934    5.907704   14.198976    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289812    8.138314   14.192271    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292363    6.636899   16.290207    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004381    8.860155   16.324890    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.723986    6.639420   16.314044    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008769    1.455798   14.200536    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291065    3.685515   14.191330    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.863018    4.414049   16.276428    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293112    2.184994   16.289939    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873703    5.916340   14.188965    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158696    8.140168   14.185974    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435236    8.867302   16.284542    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152933    6.643459   16.286932    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.862749    8.866058   16.269143    ( 0.0000,  0.0000,  0.0000)
 122 H      8.090778    1.746615   19.673662    ( 0.0000,  0.0000,  0.0000)
 123 H     15.060664    2.623066   18.544880    ( 0.0000,  0.0000,  0.0000)
 124 H     13.814564    2.391557   20.068278    ( 0.0000,  0.0000,  0.0000)
 125 H     10.681695    4.622150   19.631324    ( 0.0000,  0.0000,  0.0000)
 126 H     11.903439    4.491558   18.546194    ( 0.0000,  0.0000,  0.0000)
 127 H      8.620959    4.028476   19.708959    ( 0.0000,  0.0000,  0.0000)
 128 H     12.374427    1.475597   20.065854    ( 0.0000,  0.0000,  0.0000)
 129 H     12.298879    3.190950   20.068838    ( 0.0000,  0.0000,  0.0000)
 130 H      8.656395    5.637807   19.667976    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073605    7.072744   18.548344    ( 0.0000,  0.0000,  0.0000)
 132 H     13.830736    6.800225   20.072866    ( 0.0000,  0.0000,  0.0000)
 133 H     10.716141    9.012060   19.661451    ( 0.0000,  0.0000,  0.0000)
 134 H     11.873252    8.926633   18.554424    ( 0.0000,  0.0000,  0.0000)
 135 H      8.507647    8.431267   19.691356    ( 0.0000,  0.0000,  0.0000)
 136 H      9.082305    9.338234   18.528492    ( 0.0000,  0.0000,  0.0000)
 137 H     12.381401    5.855889   20.052166    ( 0.0000,  0.0000,  0.0000)
 138 H     12.320279    7.569095   20.085751    ( 0.0000,  0.0000,  0.0000)
 139 O     15.173907    2.573777   19.560003    ( 0.0000,  0.0000,  0.0000)
 140 O     11.746726    4.493778   19.545541    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077081    0.383039   19.550184    ( 0.0000,  0.0000,  0.0000)
 142 O     12.809557    2.330742   20.443329    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191330    7.024176   19.562710    ( 0.0000,  0.0000,  0.0000)
 144 O     11.751793    8.936781   19.569791    ( 0.0000,  0.0000,  0.0000)
 145 O      9.232579    4.812467   19.833950    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828817    6.726713   20.444971    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:58:30  -3.11   +inf  -537.192128    4             
iter:   2  16:59:28  -3.91  -2.83  -537.119766    3             
iter:   3  17:00:25  -4.47  -2.95  -537.092674    3             
iter:   4  17:01:22  -4.46  -3.12  -537.080630    3             
iter:   5  17:02:20  -4.74  -3.37  -537.073186    3             
iter:   6  17:03:17  -5.34  -3.55  -537.072231    3             
iter:   7  17:04:14  -5.83  -3.63  -537.071508    2             
iter:   8  17:05:12  -5.40  -3.75  -537.071518    3             
iter:   9  17:06:09  -5.76  -3.93  -537.071033    2             
iter:  10  17:07:06  -6.57  -4.10  -537.071087    2             
iter:  11  17:08:03  -6.81  -4.16  -537.071013    2             
iter:  12  17:09:01  -6.85  -4.21  -537.071071    2             
iter:  13  17:09:58  -6.83  -4.38  -537.071032    2             
iter:  14  17:10:55  -7.63  -4.49  -537.071018    2             

Converged after 14 iterations.

Dipole moment: (93.473194, -27.066419, 0.937332) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1234.049930
Potential:     +924.932452
External:        +0.000000
XC:            -249.282733
Entropy (-ST):   -1.070613
Local:          +21.864499
--------------------------
Free energy:   -537.606324
Extrapolated:  -537.071018

Fermi level: -1.94390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.03353    0.35509
  0   592     -2.01835    0.33899
  0   593     -1.92191    0.22262
  0   594     -1.90829    0.20595

  1   591     -2.08989    0.40576
  1   592     -2.02614    0.34737
  1   593     -1.99853    0.31664
  1   594     -1.98346    0.29881


No gap

Forces in eV/Ang:
  0 Cu   -0.00126   -0.00047    0.03702
  1 Cu    0.00199    0.00413    0.04786
  2 Cu    0.00261   -0.00046    0.04594
  3 Cu    0.00134    0.00111    0.04789
  4 Cu    0.00072   -0.01199   -0.05034
  5 Cu    0.00418   -0.01519   -0.03926
  6 Cu   -0.00537   -0.01485   -0.03465
  7 Cu   -0.00758   -0.01464   -0.03388
  8 Cu    0.00515    0.00434   -0.00065
  9 Cu   -0.00136    0.00115   -0.00728
 10 Cu    0.00210    0.00665    0.00046
 11 Cu    0.00316   -0.00652   -0.01084
 12 Cu    0.00141   -0.00668    0.00159
 13 Cu    0.00655    0.00486    0.00830
 14 Cu   -0.00211    0.00344   -0.00090
 15 Cu   -0.00262    0.00232   -0.00285
 16 Cu   -0.00151    0.00102    0.04737
 17 Cu   -0.00157    0.00125    0.03765
 18 Cu    0.00351    0.00092    0.03930
 19 Cu    0.00084   -0.00102    0.04135
 20 Cu   -0.01125   -0.01949   -0.04084
 21 Cu   -0.00811   -0.01175   -0.02747
 22 Cu   -0.00794   -0.00456   -0.03712
 23 Cu    0.00368    0.00249   -0.01150
 24 Cu    0.00725   -0.00182   -0.00855
 25 Cu   -0.00560   -0.00562   -0.03338
 26 Cu    0.00044    0.01126   -0.02239
 27 Cu    0.00295    0.01077   -0.01179
 28 Cu    0.00137    0.00684    0.01198
 29 Cu   -0.00117    0.00504    0.02448
 30 Cu    0.00186    0.00022    0.04755
 31 Cu   -0.00067    0.00121    0.03833
 32 Cu   -0.01042   -0.00500   -0.05174
 33 Cu   -0.01000   -0.01183   -0.05508
 34 Cu   -0.00339    0.00069   -0.01334
 35 Cu    0.00298    0.00013    0.00184
 36 Cu   -0.00240    0.00367   -0.00620
 37 Cu    0.00749   -0.00489   -0.00447
 38 Cu   -0.00003    0.00176    0.04527
 39 Cu    0.00174    0.00231    0.04785
 40 Cu   -0.01028   -0.01164   -0.04954
 41 Cu    0.00111   -0.01235   -0.04361
 42 Cu    0.00369   -0.01389   -0.03988
 43 Cu    0.00525    0.00262   -0.00330
 44 Cu    0.00198    0.00181   -0.01194
 45 Cu   -0.00116    0.00149   -0.00735
 46 Cu   -0.00029    0.00358    0.00351
 47 Cu   -0.00278    0.00221   -0.00311
 48 H     0.01159    0.00097    0.00059
 49 H    -0.00871    0.01011   -0.03696
 50 H    -0.05128    0.01131    0.01144
 51 H    -0.24840    0.03241    0.01477
 52 H    -0.01416    0.04482    0.10535
 53 H     0.08408    0.14880   -0.01089
 54 H     0.00746    0.00893    0.06082
 55 H    -0.03968   -0.01516    0.01704
 56 H    -0.03387    0.04165   -0.00234
 57 H    -0.00082   -0.01108    0.01832
 58 H     0.02775   -0.01886    0.04126
 59 H     0.01566    0.02252   -0.01558
 60 H    -0.25789    0.02451   -0.00164
 61 H    -0.00232   -0.03010   -0.04188
 62 H     0.06202    0.12358   -0.01622
 63 H     0.01280    0.01694    0.10291
 64 H    -0.01996   -0.04143   -0.01900
 65 H     0.06554   -0.02057    0.01499
 66 O     0.17002   -0.28592    0.06830
 67 O     0.29319   -0.00301   -0.08703
 68 O    -0.10682   -0.16301   -0.05680
 69 O     0.15389    0.00279    0.00960
 70 O     0.06753    0.03056    0.01643
 71 O     0.30718   -0.01801    0.05451
 72 O    -0.08598   -0.17762   -0.03314
 73 O     0.04311    0.07238    0.05597
 74 Cu   -0.00070    0.00124    0.04147
 75 Cu    0.00070    0.00305    0.04822
 76 Cu    0.00163    0.00142    0.04595
 77 Cu    0.00085   -0.00028    0.04515
 78 Cu    0.00114   -0.00878   -0.03122
 79 Cu    0.00935   -0.00794   -0.04777
 80 Cu   -0.00689   -0.02579   -0.03665
 81 Cu   -0.00129   -0.01618   -0.02385
 82 Cu    0.00065   -0.00173   -0.01370
 83 Cu   -0.01139   -0.00497    0.00248
 84 Cu    0.00033    0.00236   -0.00305
 85 Cu    0.00604   -0.00252   -0.01659
 86 Cu    0.00278    0.00190    0.00741
 87 Cu   -0.00068   -0.00560    0.01344
 88 Cu    0.00172   -0.00111   -0.01740
 89 Cu    0.00116   -0.00917    0.00161
 90 Cu   -0.00163    0.00014    0.04899
 91 Cu   -0.00092    0.00150    0.04016
 92 Cu    0.00233    0.00260    0.03938
 93 Cu    0.00071   -0.00148    0.04698
 94 Cu   -0.00925   -0.02363   -0.03276
 95 Cu   -0.00349   -0.01717   -0.01944
 96 Cu   -0.01143   -0.01117   -0.03973
 97 Cu    0.00098    0.00887   -0.01119
 98 Cu   -0.00003    0.00002    0.00164
 99 Cu   -0.00441    0.00348   -0.00078
100 Cu    0.00145    0.00739   -0.00231
101 Cu   -0.00403    0.00564   -0.00636
102 Cu   -0.00552    0.00079   -0.00162
103 Cu    0.00406    0.00894    0.01554
104 Cu   -0.00008   -0.00053    0.04673
105 Cu   -0.00092    0.00352    0.04001
106 Cu   -0.01331   -0.01022   -0.03555
107 Cu   -0.00336   -0.00282   -0.05074
108 Cu    0.00009   -0.00090   -0.00184
109 Cu    0.00257    0.00848   -0.00177
110 Cu    0.00324   -0.00446    0.04367
111 Cu   -0.00459    0.00074   -0.00442
112 Cu    0.00088    0.00147    0.04190
113 Cu    0.00208    0.00009    0.04594
114 Cu   -0.00613   -0.01515   -0.05372
115 Cu    0.00910   -0.01401   -0.04137
116 Cu    0.00665   -0.01275   -0.03708
117 Cu    0.00494   -0.00691    0.00174
118 Cu   -0.00577    0.00478   -0.00992
119 Cu    0.00515    0.00859    0.01189
120 Cu    0.00599    0.01575    0.00123
121 Cu    0.00919    0.01159    0.01285
122 H    -0.14144    0.22761   -0.03398
123 H    -0.00490    0.00505    0.09105
124 H    -0.06107   -0.02175    0.05121
125 H     0.06153   -0.01869   -0.00305
126 H     0.01091   -0.02503   -0.08112
127 H     0.10988    0.07956    0.06586
128 H    -0.03078   -0.08819   -0.02830
129 H     0.04028   -0.09060    0.01665
130 H     0.21363   -0.20694    0.10557
131 H     0.00345    0.02033    0.10650
132 H    -0.02010    0.02647    0.01524
133 H     0.31472   -0.01289   -0.00992
134 H     0.03366   -0.00869    0.14019
135 H     0.15530    0.17718   -0.01943
136 H     0.04061    0.01109    0.26622
137 H     0.07924    0.10141    0.06813
138 H     0.04328   -0.01731    0.00830
139 O     0.00753   -0.01777   -0.10840
140 O    -0.18421    0.07918    0.09747
141 O    -0.19283   -0.18792   -0.26996
142 O     0.04117    0.20682   -0.04326
143 O     0.01699   -0.01524   -0.12198
144 O    -0.39631    0.00555   -0.17258
145 O    -0.20886    0.06918   -0.11420
146 O    -0.07138   -0.08672   -0.09149

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157316    1.460160   14.187616    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439346    3.682617   14.186579    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726083    1.464813   14.191416    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012401    3.686217   14.191218    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288949    4.410146   16.299956    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007966    2.187899   16.301182    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718071    4.411841   16.271611    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433919    2.182402   16.300705    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724051    5.916640   14.192755    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012352    8.139082   14.191930    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293336    5.911438   14.192131    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580847    8.143615   14.182951    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577408    6.642107   16.255681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290270    8.863564   16.298327    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006606    6.639143   16.294383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296195    1.460805   14.191890    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581947    3.692237   14.190520    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149929    4.409991   16.280231    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580952    2.186153   16.272447    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156581    5.912392   14.187804    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438570    8.135184   14.187712    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717925    8.865911   16.272921    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432084    6.634705   16.299991    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148630    8.862705   16.280033    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336465    1.732576   19.671808    ( 0.0000,  0.0000,  0.0000)
  49 H      7.389221    2.633428   18.552520    ( 0.0000,  0.0000,  0.0000)
  50 H      6.135310    2.383104   20.106502    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037024    4.531147   19.663835    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167983    4.425304   18.552662    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770067    4.010825   19.691556    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362798    4.889903   18.531151    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698573    1.442889   20.061361    ( 0.0000,  0.0000,  0.0000)
  56 H      4.626499    3.155302   20.085909    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359329    6.187572   19.670783    ( 0.0000,  0.0000,  0.0000)
  58 H      7.412842    7.047317   18.577043    ( 0.0000,  0.0000,  0.0000)
  59 H      6.717041    6.899900   20.003677    ( 0.0000,  0.0000,  0.0000)
  60 H      3.043453    9.114424   19.652940    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190345    9.013784   18.561772    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793505    8.464000   19.703619    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349770    9.338200   18.522114    ( 0.0000,  0.0000,  0.0000)
  64 H      4.784356    5.949102   20.235363    ( 0.0000,  0.0000,  0.0000)
  65 H      4.690862    7.532540   20.251930    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514665    2.589069   19.555310    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038528    4.433968   19.556397    ( 0.0000,  0.0000,  0.0000)
  68 O      1.319641    0.410676   19.540241    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137482    2.311125   20.463561    ( 0.0000,  0.0000,  0.0000)
  70 O      7.645479    7.005331   19.551808    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049326    9.051050   19.560592    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317283    4.851991   19.547119    ( 0.0000,  0.0000,  0.0000)
  73 O      5.203226    6.762518   20.632252    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.872849    1.465206   14.183838    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.157036    3.686942   14.191363    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444100    1.465116   14.194681    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731582    3.682388   14.195209    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006095    4.406432   16.318750    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.724435    2.187441   16.314251    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442519    4.414470   16.268832    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150205    2.183599   16.295540    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446352    5.916666   14.192434    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729998    8.137302   14.197576    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010150    5.907121   14.198013    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289651    8.138100   14.190966    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292356    6.636601   16.288828    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004752    8.859486   16.323886    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.724990    6.639260   16.312233    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009217    1.455014   14.199195    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291264    3.685284   14.189969    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.863965    4.414065   16.279829    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292918    2.184348   16.288853    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873730    5.914803   14.187230    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158904    8.140204   14.183380    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.436023    8.867224   16.282520    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153743    6.643051   16.281473    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.862941    8.865453   16.264481    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087983    1.748102   19.672075    ( 0.0000,  0.0000,  0.0000)
 123 H     15.063021    2.623727   18.545935    ( 0.0000,  0.0000,  0.0000)
 124 H     13.817064    2.392888   20.067778    ( 0.0000,  0.0000,  0.0000)
 125 H     10.679340    4.626388   19.624680    ( 0.0000,  0.0000,  0.0000)
 126 H     11.902681    4.490310   18.547093    ( 0.0000,  0.0000,  0.0000)
 127 H      8.625429    4.028361   19.703815    ( 0.0000,  0.0000,  0.0000)
 128 H     12.376950    1.473658   20.066608    ( 0.0000,  0.0000,  0.0000)
 129 H     12.298110    3.189263   20.072394    ( 0.0000,  0.0000,  0.0000)
 130 H      8.658453    5.640798   19.659391    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073354    7.073205   18.548087    ( 0.0000,  0.0000,  0.0000)
 132 H     13.831481    6.801086   20.072459    ( 0.0000,  0.0000,  0.0000)
 133 H     10.718319    9.010035   19.661854    ( 0.0000,  0.0000,  0.0000)
 134 H     11.873718    8.926821   18.556396    ( 0.0000,  0.0000,  0.0000)
 135 H      8.501894    8.433464   19.688860    ( 0.0000,  0.0000,  0.0000)
 136 H      9.081471    9.336660   18.533927    ( 0.0000,  0.0000,  0.0000)
 137 H     12.380709    5.855725   20.052802    ( 0.0000,  0.0000,  0.0000)
 138 H     12.321495    7.569418   20.086334    ( 0.0000,  0.0000,  0.0000)
 139 O     15.175207    2.572382   19.559145    ( 0.0000,  0.0000,  0.0000)
 140 O     11.741569    4.497946   19.549814    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070622    0.379000   19.548955    ( 0.0000,  0.0000,  0.0000)
 142 O     12.811414    2.332360   20.443853    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191378    7.023239   19.560557    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745971    8.936704   19.568050    ( 0.0000,  0.0000,  0.0000)
 145 O      9.231535    4.816333   19.818116    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827201    6.725771   20.445875    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:12:31  -3.63   +inf  -537.128659    3             
iter:   2  17:13:28  -4.20  -3.00  -537.106353    3             
iter:   3  17:14:26  -4.89  -3.13  -537.085817    3             
iter:   4  17:15:23  -5.00  -3.39  -537.082223    3             
iter:   5  17:16:20  -5.31  -3.62  -537.080058    3             
iter:   6  17:17:18  -5.95  -3.84  -537.079804    3             
iter:   7  17:18:15  -6.50  -3.92  -537.079643    2             
iter:   8  17:19:13  -6.03  -4.04  -537.079492    2             
iter:   9  17:20:10  -6.75  -4.26  -537.079388    2             
iter:  10  17:21:07  -6.98  -4.34  -537.079453    2             
iter:  11  17:22:05  -7.68  -4.45  -537.079400    2             

Converged after 11 iterations.

Dipole moment: (93.525581, -27.123925, 0.948736) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.024487
Potential:     +923.375552
External:        +0.000000
XC:            -249.806537
Entropy (-ST):   -1.070520
Local:          +21.911332
--------------------------
Free energy:   -537.614660
Extrapolated:  -537.079400

Fermi level: -1.93955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02901    0.35492
  0   592     -2.01391    0.33888
  0   593     -1.91682    0.22171
  0   594     -1.90505    0.20730

  1   591     -2.08544    0.40568
  1   592     -2.02177    0.34735
  1   593     -1.99516    0.31777
  1   594     -1.97826    0.29779


No gap

Forces in eV/Ang:
  0 Cu   -0.00126   -0.00051    0.03359
  1 Cu    0.00206    0.00416    0.04414
  2 Cu    0.00277   -0.00062    0.04345
  3 Cu    0.00143    0.00102    0.04475
  4 Cu   -0.00028   -0.01287   -0.06198
  5 Cu    0.00280   -0.01534   -0.04967
  6 Cu   -0.00242   -0.01343   -0.04316
  7 Cu   -0.00832   -0.01430   -0.04490
  8 Cu    0.00458    0.00487    0.00081
  9 Cu    0.00060    0.00118   -0.00139
 10 Cu    0.00520    0.00696    0.00501
 11 Cu    0.00547   -0.00355   -0.00264
 12 Cu    0.00166   -0.00419    0.01129
 13 Cu    0.00920    0.00428    0.02509
 14 Cu   -0.00131    0.00548    0.00715
 15 Cu    0.00083    0.00415    0.01031
 16 Cu   -0.00144    0.00093    0.04400
 17 Cu   -0.00194    0.00096    0.03403
 18 Cu    0.00350    0.00083    0.03562
 19 Cu    0.00063   -0.00119    0.03738
 20 Cu   -0.01276   -0.01967   -0.05645
 21 Cu   -0.01067   -0.01256   -0.04041
 22 Cu   -0.00634   -0.00760   -0.04724
 23 Cu    0.00665    0.00443   -0.00427
 24 Cu    0.00563   -0.00037    0.00045
 25 Cu   -0.00549   -0.00457   -0.01715
 26 Cu   -0.00266    0.01152   -0.01133
 27 Cu    0.00395    0.01092    0.00076
 28 Cu    0.00587    0.00792    0.02642
 29 Cu    0.00332    0.00511    0.02585
 30 Cu    0.00172    0.00036    0.04347
 31 Cu   -0.00082    0.00143    0.03515
 32 Cu   -0.01094   -0.00345   -0.06662
 33 Cu   -0.01155   -0.01306   -0.06482
 34 Cu   -0.00504   -0.00046   -0.00864
 35 Cu    0.00189   -0.00002   -0.00017
 36 Cu    0.00008    0.00404    0.00074
 37 Cu    0.00460   -0.00549    0.00625
 38 Cu    0.00034    0.00172    0.04271
 39 Cu    0.00173    0.00225    0.04485
 40 Cu   -0.01219   -0.01262   -0.05897
 41 Cu   -0.00039   -0.01297   -0.05460
 42 Cu    0.00239   -0.01363   -0.04957
 43 Cu    0.00535    0.00202   -0.00023
 44 Cu    0.00489    0.00008   -0.00402
 45 Cu    0.00209    0.00149    0.00497
 46 Cu    0.00312    0.00302    0.01032
 47 Cu    0.00070    0.00191    0.00120
 48 H     0.00163    0.00080   -0.00336
 49 H    -0.00827    0.01595   -0.03063
 50 H    -0.03857    0.02118    0.00661
 51 H    -0.06879    0.02314    0.00228
 52 H     0.00598    0.03699    0.01225
 53 H     0.03357    0.06863   -0.00301
 54 H     0.00595    0.00540    0.01323
 55 H    -0.01213    0.02113    0.03329
 56 H     0.00857   -0.00039    0.01038
 57 H    -0.01522    0.00243    0.00628
 58 H     0.02956   -0.01338   -0.06100
 59 H     0.02877    0.01473    0.03466
 60 H    -0.08312    0.00633   -0.00248
 61 H     0.01191   -0.02816   -0.05765
 62 H     0.02371    0.05287   -0.00667
 63 H     0.00836    0.01131    0.03572
 64 H    -0.05135   -0.02145   -0.02973
 65 H     0.01743   -0.02057   -0.00733
 66 O     0.01568   -0.09672    0.03682
 67 O     0.05845    0.00643    0.03855
 68 O    -0.01132   -0.07526    0.01111
 69 O     0.05322    0.00806   -0.04206
 70 O     0.01151    0.01223    0.10153
 71 O     0.07056    0.00019    0.07270
 72 O     0.00606   -0.08226    0.01303
 73 O     0.11960    0.05366    0.07430
 74 Cu   -0.00072    0.00141    0.03896
 75 Cu    0.00067    0.00281    0.04634
 76 Cu    0.00136    0.00166    0.04257
 77 Cu    0.00035   -0.00021    0.04285
 78 Cu   -0.00037   -0.00820   -0.03784
 79 Cu    0.01150   -0.00696   -0.05912
 80 Cu   -0.00651   -0.02684   -0.04424
 81 Cu   -0.00108   -0.01667   -0.03059
 82 Cu    0.00312    0.00139   -0.00955
 83 Cu   -0.00961   -0.00250    0.00182
 84 Cu    0.00118    0.00147   -0.00417
 85 Cu    0.00645   -0.00078   -0.01256
 86 Cu    0.00407    0.00668    0.01338
 87 Cu   -0.00288   -0.00663    0.01798
 88 Cu    0.00173   -0.00048   -0.00057
 89 Cu   -0.00178   -0.00731    0.01009
 90 Cu   -0.00128    0.00010    0.04675
 91 Cu   -0.00043    0.00162    0.03800
 92 Cu    0.00202    0.00250    0.03717
 93 Cu    0.00092   -0.00142    0.04488
 94 Cu   -0.00949   -0.02439   -0.03907
 95 Cu   -0.00111   -0.01830   -0.02899
 96 Cu   -0.01223   -0.01100   -0.04680
 97 Cu   -0.00162    0.00812   -0.00321
 98 Cu    0.00127   -0.00038    0.00006
 99 Cu   -0.00516    0.00426    0.00002
100 Cu    0.00016    0.00564   -0.00005
101 Cu   -0.00176    0.00327   -0.00338
102 Cu   -0.00566    0.00234    0.00202
103 Cu   -0.00041    0.00811    0.02059
104 Cu    0.00018   -0.00058    0.04474
105 Cu   -0.00047    0.00328    0.03766
106 Cu   -0.01387   -0.01078   -0.04415
107 Cu   -0.00338   -0.00012   -0.05797
108 Cu   -0.00292    0.00295    0.00073
109 Cu   -0.00103    0.00721    0.00180
110 Cu   -0.00297   -0.00566    0.02048
111 Cu   -0.00106    0.00189   -0.00204
112 Cu    0.00040    0.00123    0.03925
113 Cu    0.00186   -0.00004    0.04325
114 Cu   -0.00399   -0.01799   -0.06638
115 Cu    0.01092   -0.01313   -0.05180
116 Cu    0.00638   -0.01513   -0.04549
117 Cu    0.00596   -0.00474    0.00653
118 Cu   -0.00234    0.00264   -0.00929
119 Cu   -0.00033    0.00561    0.01144
120 Cu    0.00249    0.01983    0.01422
121 Cu    0.00518    0.00946    0.02098
122 H    -0.02980    0.07215   -0.00326
123 H    -0.01051    0.00270    0.02859
124 H    -0.06264   -0.01364    0.04747
125 H    -0.01365   -0.00257    0.02990
126 H     0.00009   -0.02096    0.05575
127 H     0.05278    0.06788    0.04546
128 H    -0.00820   -0.01373   -0.00042
129 H     0.02505   -0.06095    0.00538
130 H     0.12138   -0.14375    0.07407
131 H    -0.00073    0.01259    0.04521
132 H    -0.06578    0.00872    0.03433
133 H     0.11351   -0.00216   -0.00495
134 H     0.02576   -0.00664    0.04495
135 H     0.07313    0.05206    0.00718
136 H     0.03488    0.01625    0.07610
137 H     0.04883    0.07205    0.05124
138 H     0.03111   -0.04296    0.01561
139 O     0.00539   -0.01904   -0.02557
140 O    -0.04809    0.02608   -0.09755
141 O    -0.06628   -0.04629   -0.05348
142 O     0.03566    0.06485   -0.07619
143 O     0.01218   -0.02666   -0.02734
144 O    -0.11732    0.00712   -0.04421
145 O    -0.08698    0.01430    0.02995
146 O     0.03375   -0.00449   -0.11522

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158614    1.461654   14.189167    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440852    3.683604   14.189181    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728219    1.467013   14.194370    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014326    3.687560   14.194525    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290695    4.411593   16.305411    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011046    2.189760   16.309621    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720177    4.414427   16.277130    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436599    2.184577   16.305027    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726461    5.918099   14.194260    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013773    8.140871   14.195288    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294372    5.912654   14.195346    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580760    8.146664   14.187428    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579559    6.644516   16.261227    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293113    8.866591   16.306855    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009589    6.641672   16.297380    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296159    1.461261   14.194135    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581487    3.692334   14.189481    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151308    4.412185   16.281766    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581510    2.187636   16.276716    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157865    5.913058   14.189200    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440624    8.135966   14.190201    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720965    8.867956   16.277944    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434867    6.636592   16.301603    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150413    8.864220   16.281352    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330121    1.733140   19.673662    ( 0.0000,  0.0000,  0.0000)
  49 H      7.392346    2.640900   18.549305    ( 0.0000,  0.0000,  0.0000)
  50 H      6.132352    2.392036   20.106781    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033992    4.540080   19.670063    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174108    4.433405   18.563136    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772040    4.014509   19.693050    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363311    4.887781   18.533907    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698296    1.450798   20.069353    ( 0.0000,  0.0000,  0.0000)
  56 H      4.628242    3.157775   20.088947    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356989    6.188447   19.672703    ( 0.0000,  0.0000,  0.0000)
  58 H      7.433401    7.033975   18.572870    ( 0.0000,  0.0000,  0.0000)
  59 H      6.739975    6.898262   20.025561    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039061    9.113090   19.657656    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199680    9.016842   18.567386    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800481    8.468450   19.707854    ( 0.0000,  0.0000,  0.0000)
  63 H      1.346919    9.339181   18.525115    ( 0.0000,  0.0000,  0.0000)
  64 H      4.779936    5.960722   20.260721    ( 0.0000,  0.0000,  0.0000)
  65 H      4.703116    7.530687   20.272513    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511537    2.582908   19.559007    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044040    4.435871   19.565064    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324416    0.407133   19.542686    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140618    2.317084   20.461386    ( 0.0000,  0.0000,  0.0000)
  70 O      7.660189    7.002095   19.555382    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055811    9.055632   19.570328    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320271    4.845610   19.550070    ( 0.0000,  0.0000,  0.0000)
  73 O      5.231346    6.770480   20.651446    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874204    1.466297   14.186948    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.157221    3.687732   14.191561    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443952    1.465360   14.196274    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732164    3.684055   14.196586    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006230    4.410162   16.322283    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.723455    2.188235   16.317747    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.441772    4.415693   16.273321    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150018    2.185806   16.300292    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444692    5.918858   14.196623    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730301    8.138194   14.198926    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009595    5.909004   14.198967    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290078    8.139347   14.192744    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292629    6.638149   16.290008    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004023    8.861761   16.324780    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.723739    6.641290   16.316126    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008416    1.457096   14.201062    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291048    3.686655   14.191958    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.862408    4.414456   16.273808    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293633    2.186325   16.289606    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874791    5.917689   14.189844    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158858    8.141165   14.185957    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435144    8.868917   16.286163    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153110    6.647030   16.290547    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.863545    8.868479   16.273306    ( 0.0000,  0.0000,  0.0000)
 122 H      8.092348    1.755345   19.676012    ( 0.0000,  0.0000,  0.0000)
 123 H     15.057396    2.622353   18.548471    ( 0.0000,  0.0000,  0.0000)
 124 H     13.803169    2.391007   20.073899    ( 0.0000,  0.0000,  0.0000)
 125 H     10.678313    4.622123   19.638831    ( 0.0000,  0.0000,  0.0000)
 126 H     11.905854    4.491770   18.545282    ( 0.0000,  0.0000,  0.0000)
 127 H      8.633763    4.028415   19.720554    ( 0.0000,  0.0000,  0.0000)
 128 H     12.366998    1.476962   20.065597    ( 0.0000,  0.0000,  0.0000)
 129 H     12.297623    3.190875   20.065827    ( 0.0000,  0.0000,  0.0000)
 130 H      8.677188    5.619996   19.684599    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074556    7.073074   18.554982    ( 0.0000,  0.0000,  0.0000)
 132 H     13.822779    6.798525   20.076786    ( 0.0000,  0.0000,  0.0000)
 133 H     10.724427    9.012936   19.661805    ( 0.0000,  0.0000,  0.0000)
 134 H     11.874036    8.925984   18.559414    ( 0.0000,  0.0000,  0.0000)
 135 H      8.520498    8.432195   19.695220    ( 0.0000,  0.0000,  0.0000)
 136 H      9.085552    9.340445   18.534022    ( 0.0000,  0.0000,  0.0000)
 137 H     12.383810    5.859070   20.056023    ( 0.0000,  0.0000,  0.0000)
 138 H     12.319220    7.564627   20.087111    ( 0.0000,  0.0000,  0.0000)
 139 O     15.171937    2.574174   19.558039    ( 0.0000,  0.0000,  0.0000)
 140 O     11.745339    4.494518   19.539054    ( 0.0000,  0.0000,  0.0000)
 141 O      9.076684    0.382215   19.544664    ( 0.0000,  0.0000,  0.0000)
 142 O     12.805851    2.339208   20.437735    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192420    7.023681   19.561965    ( 0.0000,  0.0000,  0.0000)
 144 O     11.743478    8.937706   19.568192    ( 0.0000,  0.0000,  0.0000)
 145 O      9.235384    4.805240   19.870858    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828988    6.723584   20.436238    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:23:40  -2.86   +inf  -537.594366    4             
iter:   2  17:24:38  -3.11  -2.50  -537.368081    4             
iter:   3  17:25:35  -3.85  -2.61  -537.126123    3             
iter:   4  17:26:32  -4.24  -3.01  -537.094339    4             
iter:   5  17:27:29  -4.45  -3.26  -537.080098    3             
iter:   6  17:28:27  -4.75  -3.31  -537.076350    3             
iter:   7  17:29:24  -5.42  -3.39  -537.073692    2             
iter:   8  17:30:21  -5.01  -3.55  -537.073508    2             
iter:   9  17:31:18  -5.41  -3.76  -537.074904    2             
iter:  10  17:32:16  -5.55  -3.65  -537.072381    3             
iter:  11  17:33:13  -6.09  -4.00  -537.072225    2             
iter:  12  17:34:10  -6.40  -4.10  -537.072049    2             
iter:  13  17:35:07  -6.27  -4.12  -537.072160    2             
iter:  14  17:36:05  -6.70  -4.34  -537.072247    3             
iter:  15  17:37:02  -6.92  -4.47  -537.072120    2             
iter:  16  17:37:59  -7.17  -4.57  -537.072187    2             
iter:  17  17:38:56  -7.40  -4.77  -537.072182    2             

Converged after 17 iterations.

Dipole moment: (93.367991, -27.830220, 0.969408) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1230.523714
Potential:     +922.304909
External:        +0.000000
XC:            -250.203376
Entropy (-ST):   -1.070667
Local:          +21.885333
--------------------------
Free energy:   -537.607515
Extrapolated:  -537.072182

Fermi level: -1.93226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02179    0.35499
  0   592     -2.00720    0.33952
  0   593     -1.91055    0.22297
  0   594     -1.89604    0.20521

  1   591     -2.07846    0.40592
  1   592     -2.01405    0.34689
  1   593     -1.98684    0.31658
  1   594     -1.97267    0.29984


No gap

Forces in eV/Ang:
  0 Cu   -0.00150   -0.00039    0.03322
  1 Cu    0.00180    0.00379    0.04351
  2 Cu    0.00284   -0.00048    0.04221
  3 Cu    0.00115    0.00106    0.04403
  4 Cu    0.00117   -0.01155   -0.04906
  5 Cu    0.00486   -0.01421   -0.03703
  6 Cu   -0.00574   -0.01496   -0.03637
  7 Cu   -0.00798   -0.01453   -0.03324
  8 Cu    0.00369    0.00317    0.00104
  9 Cu    0.00067    0.00267   -0.00390
 10 Cu   -0.00024    0.00201    0.00663
 11 Cu   -0.00112   -0.00622   -0.00249
 12 Cu   -0.00114   -0.00207   -0.00176
 13 Cu   -0.00238    0.00553   -0.00073
 14 Cu   -0.00128    0.00231   -0.00442
 15 Cu   -0.00345    0.00097   -0.00161
 16 Cu   -0.00146    0.00075    0.04328
 17 Cu   -0.00166    0.00131    0.03416
 18 Cu    0.00297    0.00057    0.03512
 19 Cu    0.00061   -0.00081    0.03728
 20 Cu   -0.00954   -0.01780   -0.03867
 21 Cu   -0.00737   -0.01225   -0.02909
 22 Cu   -0.00577   -0.00243   -0.03584
 23 Cu    0.00179   -0.00105   -0.00226
 24 Cu    0.00667   -0.00158   -0.00218
 25 Cu    0.00199   -0.00309   -0.02259
 26 Cu    0.00390    0.00291   -0.01840
 27 Cu   -0.00264    0.00335   -0.01578
 28 Cu   -0.00926    0.00196   -0.00014
 29 Cu   -0.00441    0.00198    0.02039
 30 Cu    0.00164    0.00050    0.04357
 31 Cu   -0.00089    0.00109    0.03462
 32 Cu   -0.00872   -0.00415   -0.05076
 33 Cu   -0.01010   -0.01102   -0.05388
 34 Cu   -0.00037    0.00313   -0.00395
 35 Cu    0.00269    0.00162    0.00517
 36 Cu   -0.00073    0.00375    0.00424
 37 Cu    0.00276    0.00393   -0.00444
 38 Cu    0.00019    0.00148    0.04169
 39 Cu    0.00138    0.00247    0.04390
 40 Cu   -0.01032   -0.01017   -0.04865
 41 Cu    0.00214   -0.01077   -0.04362
 42 Cu    0.00387   -0.01365   -0.03984
 43 Cu    0.00240    0.00524   -0.00263
 44 Cu    0.00141    0.00603   -0.00849
 45 Cu   -0.00256    0.00295   -0.00450
 46 Cu   -0.00144    0.00289    0.00828
 47 Cu   -0.00104    0.00476    0.00329
 48 H    -0.00259    0.04878   -0.01600
 49 H     0.03282   -0.03536    0.20667
 50 H     0.10778   -0.03024   -0.04599
 51 H     0.21917   -0.03184   -0.02818
 52 H     0.02347    0.04249   -0.03519
 53 H    -0.10509   -0.18234    0.03648
 54 H     0.00825   -0.00216    0.01793
 55 H    -0.02471   -0.08885   -0.02824
 56 H    -0.04076    0.08709   -0.01834
 57 H     0.01227   -0.01125    0.01033
 58 H     0.00249   -0.02004    0.21109
 59 H     0.02855    0.02942   -0.12798
 60 H     0.25657   -0.00878   -0.03569
 61 H    -0.00767   -0.02191    0.11426
 62 H    -0.10118   -0.17212    0.02991
 63 H     0.01739    0.00465    0.01280
 64 H     0.21111    0.14929    0.12768
 65 H     0.10595    0.09228    0.02933
 66 O    -0.06092    0.16974   -0.22403
 67 O    -0.27151    0.10054    0.09856
 68 O     0.08011    0.17960   -0.02034
 69 O    -0.02195    0.02453    0.13843
 70 O     0.06813    0.01966   -0.04766
 71 O    -0.26661   -0.00639   -0.08305
 72 O     0.13592    0.20637   -0.04896
 73 O    -0.19063   -0.26243   -0.20813
 74 Cu   -0.00046    0.00138    0.03841
 75 Cu    0.00096    0.00254    0.04496
 76 Cu    0.00142    0.00180    0.04253
 77 Cu    0.00059   -0.00059    0.04160
 78 Cu    0.00110   -0.00870   -0.02935
 79 Cu    0.00944   -0.00752   -0.04693
 80 Cu   -0.00606   -0.02581   -0.03586
 81 Cu   -0.00093   -0.01577   -0.02179
 82 Cu   -0.00294   -0.00247   -0.01334
 83 Cu   -0.00141   -0.00260    0.00401
 84 Cu    0.00218    0.00676   -0.00158
 85 Cu   -0.00258   -0.00033   -0.00379
 86 Cu    0.00032   -0.00446    0.00405
 87 Cu    0.00502    0.00590    0.00571
 88 Cu    0.00004    0.00143   -0.03310
 89 Cu    0.00482   -0.00075   -0.00505
 90 Cu   -0.00085   -0.00004    0.04549
 91 Cu   -0.00041    0.00179    0.03676
 92 Cu    0.00214    0.00257    0.03613
 93 Cu    0.00098   -0.00090    0.04400
 94 Cu   -0.00902   -0.02226   -0.03208
 95 Cu   -0.00504   -0.01542   -0.01629
 96 Cu   -0.01174   -0.01039   -0.03812
 97 Cu    0.00426    0.00142   -0.00907
 98 Cu   -0.00313    0.00100    0.00097
 99 Cu   -0.00553    0.00142    0.00385
100 Cu    0.00198    0.00758   -0.00386
101 Cu    0.00156    0.00466   -0.00470
102 Cu    0.00243    0.00007    0.00301
103 Cu    0.00679    0.00456    0.01071
104 Cu    0.00014   -0.00058    0.04355
105 Cu   -0.00042    0.00344    0.03674
106 Cu   -0.01344   -0.00926   -0.03334
107 Cu   -0.00204   -0.00349   -0.05150
108 Cu    0.00188   -0.00202   -0.00327
109 Cu    0.00234    0.00801   -0.00154
110 Cu    0.00826    0.00333    0.04798
111 Cu   -0.00091    0.00069   -0.00237
112 Cu    0.00066    0.00153    0.03851
113 Cu    0.00190    0.00026    0.04266
114 Cu   -0.00651   -0.01396   -0.04959
115 Cu    0.00900   -0.01352   -0.03848
116 Cu    0.00748   -0.01119   -0.03354
117 Cu    0.00052   -0.00640   -0.00227
118 Cu   -0.00623    0.00495   -0.00718
119 Cu    0.00981    0.00763    0.00284
120 Cu    0.00496   -0.00096   -0.00815
121 Cu    0.00525    0.00395   -0.01457
122 H     0.04019   -0.10579   -0.01223
123 H    -0.01652    0.00815   -0.06638
124 H     0.13089    0.02112   -0.05135
125 H     0.11903   -0.02897   -0.06663
126 H    -0.01017   -0.01523   -0.23783
127 H    -0.09443   -0.18624    0.02859
128 H     0.03721    0.03418    0.01778
129 H    -0.04878    0.10652   -0.07791
130 H    -0.08175    0.22932    0.01470
131 H    -0.01733    0.02533   -0.11723
132 H     0.20914    0.03154   -0.09941
133 H    -0.16435    0.01878    0.00281
134 H     0.02774   -0.00467   -0.04935
135 H     0.01760    0.02389   -0.04768
136 H     0.01532   -0.00096   -0.05143
137 H    -0.03769   -0.14514   -0.08031
138 H    -0.00023    0.05342   -0.03845
139 O     0.05184   -0.08352    0.09032
140 O    -0.23911    0.08388    0.35677
141 O    -0.01877   -0.02413    0.12300
142 O    -0.16380   -0.22258    0.11913
143 O     0.02395   -0.02901    0.12963
144 O     0.17231   -0.02013    0.04635
145 O     0.28652   -0.11329    0.00515
146 O    -0.15544    0.10287    0.23770

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.157830    1.460752   14.188230    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439942    3.683008   14.187609    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726929    1.465684   14.192586    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013163    3.686749   14.192527    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289640    4.410719   16.302116    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009185    2.188636   16.304523    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718905    4.412865   16.273796    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434980    2.183263   16.302416    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725005    5.917218   14.193351    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012914    8.139790   14.193259    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293746    5.911920   14.193404    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580812    8.144822   14.184723    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578260    6.643061   16.257877    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291395    8.864762   16.301703    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007787    6.640144   16.295570    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296181    1.460985   14.192779    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581765    3.692275   14.190109    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150475    4.410860   16.280838    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581173    2.186740   16.274137    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157089    5.912655   14.188357    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439383    8.135493   14.188697    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719129    8.866720   16.274910    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433186    6.635452   16.300629    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149336    8.863305   16.280555    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333953    1.732800   19.672542    ( 0.0000,  0.0000,  0.0000)
  49 H      7.390458    2.636386   18.551247    ( 0.0000,  0.0000,  0.0000)
  50 H      6.134139    2.386640   20.106612    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035824    4.534684   19.666301    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170408    4.428511   18.556809    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770848    4.012283   19.692148    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363001    4.889063   18.532242    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698464    1.446020   20.064524    ( 0.0000,  0.0000,  0.0000)
  56 H      4.627189    3.156281   20.087112    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358403    6.187919   19.671543    ( 0.0000,  0.0000,  0.0000)
  58 H      7.420981    7.042035   18.575391    ( 0.0000,  0.0000,  0.0000)
  59 H      6.726120    6.899251   20.012341    ( 0.0000,  0.0000,  0.0000)
  60 H      3.041714    9.113895   19.654807    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194041    9.014995   18.563994    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796267    8.465761   19.705295    ( 0.0000,  0.0000,  0.0000)
  63 H      1.348642    9.338588   18.523302    ( 0.0000,  0.0000,  0.0000)
  64 H      4.782606    5.953702   20.245402    ( 0.0000,  0.0000,  0.0000)
  65 H      4.695713    7.531807   20.260079    ( 0.0000,  0.0000,  0.0000)
  66 O      7.513426    2.586630   19.556773    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040710    4.434721   19.559828    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321532    0.409273   19.541209    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138723    2.313484   20.462700    ( 0.0000,  0.0000,  0.0000)
  70 O      7.651302    7.004050   19.553223    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051893    9.052864   19.564446    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318466    4.849465   19.548287    ( 0.0000,  0.0000,  0.0000)
  73 O      5.214358    6.765670   20.639851    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873386    1.465638   14.185069    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.157109    3.687255   14.191441    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444042    1.465213   14.195311    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731812    3.683048   14.195754    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006148    4.407908   16.320148    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.724047    2.187755   16.315635    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442223    4.414955   16.270609    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150131    2.184472   16.297421    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445695    5.917534   14.194092    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730118    8.137655   14.198111    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009930    5.907866   14.198390    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289820    8.138594   14.191670    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292464    6.637214   16.289295    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004463    8.860387   16.324240    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.724495    6.640064   16.313774    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008900    1.455838   14.199934    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291179    3.685826   14.190757    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.863349    4.414220   16.277445    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293202    2.185131   16.289151    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874150    5.915945   14.188265    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158886    8.140585   14.184400    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435675    8.867894   16.283962    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153492    6.644626   16.285065    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.863180    8.866651   16.267975    ( 0.0000,  0.0000,  0.0000)
 122 H      8.089711    1.750969   19.673634    ( 0.0000,  0.0000,  0.0000)
 123 H     15.060794    2.623183   18.546939    ( 0.0000,  0.0000,  0.0000)
 124 H     13.811563    2.392143   20.070201    ( 0.0000,  0.0000,  0.0000)
 125 H     10.678934    4.624700   19.630282    ( 0.0000,  0.0000,  0.0000)
 126 H     11.903937    4.490888   18.546376    ( 0.0000,  0.0000,  0.0000)
 127 H      8.628728    4.028382   19.710442    ( 0.0000,  0.0000,  0.0000)
 128 H     12.373010    1.474966   20.066208    ( 0.0000,  0.0000,  0.0000)
 129 H     12.297917    3.189901   20.069794    ( 0.0000,  0.0000,  0.0000)
 130 H      8.665870    5.632563   19.669370    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073830    7.073154   18.550817    ( 0.0000,  0.0000,  0.0000)
 132 H     13.828036    6.800072   20.074172    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720737    9.011183   19.661835    ( 0.0000,  0.0000,  0.0000)
 134 H     11.873844    8.926490   18.557591    ( 0.0000,  0.0000,  0.0000)
 135 H      8.509259    8.432961   19.691378    ( 0.0000,  0.0000,  0.0000)
 136 H      9.083087    9.338158   18.533965    ( 0.0000,  0.0000,  0.0000)
 137 H     12.381936    5.857049   20.054077    ( 0.0000,  0.0000,  0.0000)
 138 H     12.320594    7.567521   20.086641    ( 0.0000,  0.0000,  0.0000)
 139 O     15.173912    2.573092   19.558707    ( 0.0000,  0.0000,  0.0000)
 140 O     11.743062    4.496589   19.545554    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073022    0.380273   19.547256    ( 0.0000,  0.0000,  0.0000)
 142 O     12.809212    2.335071   20.441431    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191790    7.023414   19.561115    ( 0.0000,  0.0000,  0.0000)
 144 O     11.744984    8.937100   19.568106    ( 0.0000,  0.0000,  0.0000)
 145 O      9.233059    4.811942   19.838996    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827909    6.724905   20.442060    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:40:32  -3.32   +inf  -537.214807    4             
iter:   2  17:41:29  -3.76  -2.80  -537.156394    3             
iter:   3  17:42:27  -4.44  -2.92  -537.103701    3             
iter:   4  17:43:24  -4.71  -3.22  -537.092705    3             
iter:   5  17:44:22  -4.92  -3.48  -537.088460    3             
iter:   6  17:45:19  -5.21  -3.57  -537.087816    3             
iter:   7  17:46:16  -5.94  -3.64  -537.086572    2             
iter:   8  17:47:14  -5.30  -3.77  -537.085751    2             
iter:   9  17:48:11  -6.28  -3.98  -537.085638    2             
iter:  10  17:49:08  -5.72  -3.95  -537.085999    3             
iter:  11  17:50:06  -7.11  -4.10  -537.085751    2             
iter:  12  17:51:03  -6.92  -4.34  -537.085720    2             
iter:  13  17:52:01  -6.87  -4.39  -537.085580    2             
iter:  14  17:52:58  -7.12  -4.53  -537.085659    2             
iter:  15  17:53:55  -7.68  -4.69  -537.085655    2             

Converged after 15 iterations.

Dipole moment: (93.462729, -27.404731, 0.954816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.111561
Potential:     +922.685713
External:        +0.000000
XC:            -249.985169
Entropy (-ST):   -1.070475
Local:          +21.860599
--------------------------
Free energy:   -537.620893
Extrapolated:  -537.085655

Fermi level: -1.93657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02615    0.35504
  0   592     -2.01114    0.33911
  0   593     -1.91413    0.22206
  0   594     -1.90130    0.20636

  1   591     -2.08258    0.40577
  1   592     -2.01870    0.34725
  1   593     -1.99180    0.31733
  1   594     -1.97588    0.29851


No gap

Forces in eV/Ang:
  0 Cu   -0.00143   -0.00046    0.03658
  1 Cu    0.00263    0.00422    0.04683
  2 Cu    0.00178   -0.00073    0.04596
  3 Cu    0.00080    0.00121    0.04756
  4 Cu    0.00034   -0.01193   -0.05340
  5 Cu    0.00337   -0.01520   -0.04177
  6 Cu   -0.00357   -0.01379   -0.03734
  7 Cu   -0.00804   -0.01434   -0.03676
  8 Cu    0.00538    0.00393    0.00035
  9 Cu    0.00195    0.00169   -0.00314
 10 Cu    0.00431    0.00558    0.00543
 11 Cu    0.00278   -0.00565   -0.00294
 12 Cu   -0.00036   -0.00482    0.00603
 13 Cu    0.00325    0.00478    0.01026
 14 Cu   -0.00148    0.00318    0.00371
 15 Cu   -0.00036    0.00286    0.00667
 16 Cu   -0.00040    0.00062    0.04632
 17 Cu   -0.00078    0.00077    0.03617
 18 Cu    0.00329    0.00077    0.03880
 19 Cu    0.00100   -0.00116    0.04035
 20 Cu   -0.01138   -0.01939   -0.04601
 21 Cu   -0.00919   -0.01243   -0.03242
 22 Cu   -0.00664   -0.00560   -0.04075
 23 Cu    0.00506    0.00147   -0.00569
 24 Cu    0.00662    0.00000   -0.00246
 25 Cu   -0.00364   -0.00415   -0.02239
 26 Cu   -0.00040    0.00955   -0.01563
 27 Cu    0.00019    0.00677   -0.00180
 28 Cu   -0.00255    0.00621    0.01642
 29 Cu   -0.00168    0.00424    0.02789
 30 Cu    0.00250    0.00073    0.04598
 31 Cu    0.00030    0.00163    0.03703
 32 Cu   -0.00972   -0.00355   -0.05725
 33 Cu   -0.01083   -0.01196   -0.05856
 34 Cu   -0.00339    0.00113   -0.00606
 35 Cu    0.00004   -0.00105    0.00177
 36 Cu   -0.00216    0.00376    0.00563
 37 Cu    0.00349   -0.00045    0.00152
 38 Cu   -0.00069    0.00180    0.04528
 39 Cu    0.00093    0.00226    0.04772
 40 Cu   -0.01123   -0.01177   -0.05267
 41 Cu    0.00035   -0.01244   -0.04696
 42 Cu    0.00281   -0.01356   -0.04283
 43 Cu    0.00493    0.00309   -0.00177
 44 Cu    0.00391    0.00260   -0.00767
 45 Cu    0.00013    0.00259    0.00290
 46 Cu    0.00110    0.00269    0.01252
 47 Cu   -0.00131    0.00323    0.00590
 48 H    -0.00072    0.02042   -0.00990
 49 H     0.01081   -0.00484    0.06395
 50 H     0.01833    0.00001   -0.01391
 51 H     0.04791    0.00308   -0.01054
 52 H     0.01442    0.04027   -0.00623
 53 H    -0.01959   -0.03008    0.01058
 54 H     0.00627    0.00144    0.01482
 55 H    -0.01583   -0.02431    0.00740
 56 H    -0.00958    0.03570   -0.00235
 57 H    -0.00457   -0.00236    0.00628
 58 H     0.02042   -0.01655    0.04786
 59 H     0.02699    0.02155   -0.02834
 60 H     0.05448   -0.00320   -0.01563
 61 H     0.00625   -0.02652    0.01142
 62 H    -0.02420   -0.03518    0.00559
 63 H     0.01089    0.00824    0.02615
 64 H     0.04879    0.04719    0.03178
 65 H     0.05281    0.02431    0.00526
 66 O    -0.00667   -0.00261   -0.07296
 67 O    -0.06424    0.04466    0.05474
 68 O     0.02380    0.02145   -0.01107
 69 O     0.02592    0.01336    0.03328
 70 O     0.02844    0.02123    0.02834
 71 O    -0.05446   -0.00139    0.00815
 72 O     0.05632    0.02695   -0.01944
 73 O    -0.01217   -0.06810   -0.04556
 74 Cu   -0.00042    0.00155    0.03995
 75 Cu    0.00025    0.00258    0.04725
 76 Cu    0.00241    0.00212    0.04410
 77 Cu    0.00087   -0.00023    0.04355
 78 Cu   -0.00001   -0.00868   -0.03460
 79 Cu    0.01013   -0.00694   -0.05308
 80 Cu   -0.00611   -0.02661   -0.04076
 81 Cu   -0.00085   -0.01632   -0.02718
 82 Cu   -0.00071   -0.00164   -0.01038
 83 Cu   -0.00663   -0.00387    0.00346
 84 Cu    0.00050    0.00278   -0.00050
 85 Cu    0.00295   -0.00066   -0.00639
 86 Cu    0.00213    0.00221    0.00767
 87 Cu    0.00169   -0.00168    0.01127
 88 Cu    0.00215    0.00001   -0.01359
 89 Cu    0.00319   -0.00248    0.00367
 90 Cu   -0.00189    0.00006    0.04810
 91 Cu   -0.00140    0.00165    0.03999
 92 Cu    0.00194    0.00240    0.03793
 93 Cu    0.00056   -0.00116    0.04591
 94 Cu   -0.00894   -0.02333   -0.03588
 95 Cu   -0.00258   -0.01708   -0.02406
 96 Cu   -0.01133   -0.01069   -0.04238
 97 Cu    0.00139    0.00596   -0.00399
 98 Cu   -0.00092    0.00011    0.00323
 99 Cu   -0.00507    0.00327    0.00391
100 Cu    0.00147    0.00611   -0.00105
101 Cu   -0.00360    0.00313   -0.00172
102 Cu   -0.00383    0.00144    0.00299
103 Cu    0.00464    0.00635    0.01375
104 Cu   -0.00078   -0.00063    0.04618
105 Cu   -0.00163    0.00343    0.03980
106 Cu   -0.01355   -0.01047   -0.03870
107 Cu   -0.00322   -0.00182   -0.05443
108 Cu   -0.00092    0.00064    0.00072
109 Cu    0.00125    0.00774    0.00123
110 Cu    0.00398   -0.00336    0.03911
111 Cu   -0.00402    0.00211    0.00216
112 Cu    0.00131    0.00106    0.04049
113 Cu    0.00249   -0.00011    0.04404
114 Cu   -0.00545   -0.01613   -0.05775
115 Cu    0.01023   -0.01323   -0.04629
116 Cu    0.00658   -0.01373   -0.04078
117 Cu    0.00276   -0.00440    0.00162
118 Cu   -0.00489    0.00486   -0.00695
119 Cu    0.00828    0.00702    0.00876
120 Cu    0.00733    0.00862    0.00600
121 Cu    0.00591    0.00889    0.00696
122 H    -0.00283    0.00187   -0.00885
123 H    -0.01186    0.00460   -0.00832
124 H     0.01159    0.00067    0.00820
125 H     0.04028   -0.01422   -0.00755
126 H    -0.00555   -0.01800   -0.05740
127 H    -0.01153   -0.03482    0.03900
128 H     0.00805    0.00507    0.00636
129 H    -0.00453    0.00507   -0.02776
130 H     0.03666    0.00245    0.05213
131 H    -0.00601    0.01745   -0.01800
132 H     0.04081    0.01765   -0.01878
133 H     0.00532    0.00587   -0.00480
134 H     0.02321   -0.00594    0.00738
135 H     0.05147    0.04027   -0.01704
136 H     0.02606    0.00880    0.02700
137 H     0.01306   -0.01330   -0.00238
138 H     0.01632   -0.00412   -0.00689
139 O     0.03142   -0.04492    0.00761
140 O    -0.13096    0.05199    0.07481
141 O    -0.06027   -0.04387   -0.00477
142 O    -0.03719   -0.04475    0.00157
143 O     0.02613   -0.02596    0.02040
144 O    -0.01716   -0.00300   -0.02457
145 O     0.06138   -0.02760   -0.03887
146 O    -0.04044    0.03416    0.02196

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158736    1.461561   14.188674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440527    3.683444   14.187967    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727934    1.466864   14.193905    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013958    3.686538   14.193034    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290072    4.410635   16.303988    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010352    2.189633   16.307647    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719244    4.413895   16.275405    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435608    2.184168   16.304072    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726158    5.917775   14.193101    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013953    8.140286   14.193840    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293616    5.911819   14.191884    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580740    8.146648   14.184259    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578857    6.644449   16.258948    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291928    8.866232   16.305511    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008405    6.641277   16.299119    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295800    1.461227   14.192675    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581675    3.692215   14.189989    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150580    4.411801   16.281628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581720    2.187054   16.275148    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157940    5.913144   14.188523    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440324    8.135969   14.188564    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719895    8.867520   16.276259    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434021    6.636262   16.302235    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149648    8.864026   16.281278    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332340    1.734655   19.672078    ( 0.0000,  0.0000,  0.0000)
  49 H      7.392260    2.637963   18.555331    ( 0.0000,  0.0000,  0.0000)
  50 H      6.135794    2.389237   20.105115    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038100    4.537512   19.666945    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173542    4.434752   18.557468    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769162    4.009977   19.693571    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363798    4.888644   18.532794    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697901    1.447690   20.068472    ( 0.0000,  0.0000,  0.0000)
  56 H      4.627307    3.160130   20.087972    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357745    6.187231   19.672718    ( 0.0000,  0.0000,  0.0000)
  58 H      7.429016    7.036802   18.579615    ( 0.0000,  0.0000,  0.0000)
  59 H      6.733322    6.900679   20.016812    ( 0.0000,  0.0000,  0.0000)
  60 H      3.042737    9.113545   19.654466    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197352    9.012977   18.563145    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795117    8.462616   19.706976    ( 0.0000,  0.0000,  0.0000)
  63 H      1.348986    9.339642   18.524267    ( 0.0000,  0.0000,  0.0000)
  64 H      4.783739    5.956906   20.253146    ( 0.0000,  0.0000,  0.0000)
  65 H      4.704736    7.532492   20.266827    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511435    2.586018   19.551809    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037341    4.438702   19.569275    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325572    0.411460   19.543541    ( 0.0000,  0.0000,  0.0000)
  69 O      5.139241    2.314535   20.464292    ( 0.0000,  0.0000,  0.0000)
  70 O      7.659684    7.005057   19.555072    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051611    9.054727   19.571685    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324936    4.850869   19.549072    ( 0.0000,  0.0000,  0.0000)
  73 O      5.223021    6.766906   20.641341    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873697    1.465784   14.184787    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156454    3.687108   14.191872    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444070    1.465562   14.195626    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732321    3.683430   14.195385    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006443    4.409156   16.321845    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.723966    2.187779   16.317707    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442339    4.415283   16.270273    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150447    2.184783   16.298911    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445391    5.918750   14.194802    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730127    8.137899   14.198757    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009276    5.908709   14.198997    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290095    8.139552   14.192014    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292145    6.637958   16.289375    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003881    8.861151   16.324733    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.724647    6.641275   16.316162    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008598    1.456487   14.200476    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291249    3.686989   14.191397    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.863368    4.413972   16.279739    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292986    2.185904   16.289531    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874758    5.916254   14.189172    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158399    8.141338   14.184320    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.436279    8.869073   16.285673    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154159    6.646694   16.287845    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.864007    8.868396   16.270830    ( 0.0000,  0.0000,  0.0000)
 122 H      8.091413    1.752014   19.673968    ( 0.0000,  0.0000,  0.0000)
 123 H     15.058219    2.623204   18.547720    ( 0.0000,  0.0000,  0.0000)
 124 H     13.808409    2.391414   20.073083    ( 0.0000,  0.0000,  0.0000)
 125 H     10.680295    4.622644   19.633605    ( 0.0000,  0.0000,  0.0000)
 126 H     11.903823    4.489494   18.543241    ( 0.0000,  0.0000,  0.0000)
 127 H      8.632114    4.026753   19.718835    ( 0.0000,  0.0000,  0.0000)
 128 H     12.370997    1.476137   20.066495    ( 0.0000,  0.0000,  0.0000)
 129 H     12.297696    3.189752   20.065830    ( 0.0000,  0.0000,  0.0000)
 130 H      8.677450    5.624014   19.681799    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073693    7.074779   18.551539    ( 0.0000,  0.0000,  0.0000)
 132 H     13.828448    6.801232   20.074192    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721485    9.012530   19.661337    ( 0.0000,  0.0000,  0.0000)
 134 H     11.876259    8.925661   18.558234    ( 0.0000,  0.0000,  0.0000)
 135 H      8.517405    8.433838   19.691876    ( 0.0000,  0.0000,  0.0000)
 136 H      9.086759    9.339930   18.536787    ( 0.0000,  0.0000,  0.0000)
 137 H     12.384301    5.857858   20.055438    ( 0.0000,  0.0000,  0.0000)
 138 H     12.321312    7.565905   20.086133    ( 0.0000,  0.0000,  0.0000)
 139 O     15.175795    2.569563   19.558096    ( 0.0000,  0.0000,  0.0000)
 140 O     11.734493    4.500574   19.546346    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070805    0.380197   19.545281    ( 0.0000,  0.0000,  0.0000)
 142 O     12.804190    2.334343   20.438988    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193741    7.021597   19.562891    ( 0.0000,  0.0000,  0.0000)
 144 O     11.744198    8.937130   19.566616    ( 0.0000,  0.0000,  0.0000)
 145 O      9.235078    4.807552   19.850157    ( 0.0000,  0.0000,  0.0000)
 146 O     12.825954    6.726073   20.440138    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:55:31  -3.62   +inf  -537.123607    4             
iter:   2  17:56:29  -4.57  -3.09  -537.096092    3             
iter:   3  17:57:26  -4.84  -3.26  -537.091656    3             
iter:   4  17:58:23  -4.92  -3.37  -537.086161    3             
iter:   5  17:59:21  -5.09  -3.42  -537.081652    3             
iter:   6  18:00:18  -5.33  -3.65  -537.080575    2             
iter:   7  18:01:15  -5.96  -3.74  -537.080182    2             
iter:   8  18:02:13  -5.44  -3.87  -537.080716    2             
iter:   9  18:03:10  -6.26  -3.97  -537.080003    2             
iter:  10  18:04:07  -6.63  -4.19  -537.080123    2             
iter:  11  18:05:05  -6.37  -4.23  -537.079886    2             
iter:  12  18:06:02  -6.96  -4.35  -537.079871    2             
iter:  13  18:06:59  -7.15  -4.56  -537.079909    2             
iter:  14  18:07:57  -7.51  -4.69  -537.079919    2             

Converged after 14 iterations.

Dipole moment: (93.532417, -27.597331, 0.955916) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1230.717274
Potential:     +922.411703
External:        +0.000000
XC:            -250.136866
Entropy (-ST):   -1.070676
Local:          +21.897855
--------------------------
Free energy:   -537.615257
Extrapolated:  -537.079919

Fermi level: -1.93685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02596    0.35456
  0   592     -2.01201    0.33976
  0   593     -1.91514    0.22297
  0   594     -1.90103    0.20570

  1   591     -2.08320    0.40603
  1   592     -2.01842    0.34667
  1   593     -1.99176    0.31697
  1   594     -1.97651    0.29893


No gap

Forces in eV/Ang:
  0 Cu   -0.00194   -0.00067    0.03560
  1 Cu    0.00113    0.00410    0.04603
  2 Cu    0.00284   -0.00076    0.04477
  3 Cu    0.00101    0.00109    0.04639
  4 Cu    0.00018   -0.01191   -0.05360
  5 Cu    0.00456   -0.01388   -0.04107
  6 Cu   -0.00423   -0.01350   -0.03903
  7 Cu   -0.00935   -0.01476   -0.03692
  8 Cu    0.00151    0.00307    0.00258
  9 Cu    0.00103    0.00374    0.00091
 10 Cu   -0.00025    0.00029    0.00566
 11 Cu   -0.00092   -0.00131    0.00109
 12 Cu   -0.00347    0.00365   -0.00262
 13 Cu   -0.00279    0.00347    0.00188
 14 Cu    0.00143    0.00349    0.00910
 15 Cu   -0.00143    0.00245    0.00084
 16 Cu   -0.00193    0.00111    0.04585
 17 Cu   -0.00209    0.00116    0.03623
 18 Cu    0.00273    0.00080    0.03792
 19 Cu    0.00012   -0.00102    0.03994
 20 Cu   -0.01169   -0.01852   -0.04822
 21 Cu   -0.01013   -0.01351   -0.03601
 22 Cu   -0.00476   -0.00503   -0.04027
 23 Cu    0.00226    0.00105    0.00529
 24 Cu    0.00351   -0.00265    0.00516
 25 Cu    0.00140    0.00061   -0.00283
 26 Cu    0.00145   -0.00066   -0.00375
 27 Cu   -0.00405    0.00191   -0.01778
 28 Cu   -0.00683    0.00246   -0.00016
 29 Cu   -0.00321    0.00032    0.01089
 30 Cu    0.00114    0.00006    0.04549
 31 Cu   -0.00106    0.00145    0.03668
 32 Cu   -0.01030   -0.00299   -0.05896
 33 Cu   -0.01079   -0.01098   -0.05748
 34 Cu    0.00037    0.00193    0.00166
 35 Cu    0.00335    0.00274    0.00692
 36 Cu    0.00122    0.00349    0.00240
 37 Cu    0.00089   -0.00010   -0.01389
 38 Cu    0.00023    0.00171    0.04425
 39 Cu    0.00129    0.00228    0.04660
 40 Cu   -0.01079   -0.01121   -0.05280
 41 Cu    0.00157   -0.01206   -0.04859
 42 Cu    0.00321   -0.01336   -0.04406
 43 Cu    0.00184    0.00488    0.00198
 44 Cu    0.00232    0.00330    0.00030
 45 Cu   -0.00014    0.00199    0.00484
 46 Cu    0.00032    0.00274    0.00432
 47 Cu    0.00124    0.00244    0.00250
 48 H     0.11770   -0.13946    0.00343
 49 H    -0.02570    0.00422   -0.24771
 50 H    -0.04024   -0.02053    0.00286
 51 H    -0.18839    0.01943    0.03382
 52 H    -0.02570    0.04580    0.30867
 53 H     0.13813    0.18178   -0.02223
 54 H     0.01808    0.00858    0.01543
 55 H    -0.02715   -0.04358   -0.00602
 56 H    -0.00088   -0.01519    0.03439
 57 H     0.05511   -0.06639    0.00589
 58 H     0.00695   -0.01384   -0.02343
 59 H     0.09119    0.02499   -0.06895
 60 H    -0.02158    0.00552    0.01275
 61 H    -0.02675   -0.01080    0.30423
 62 H     0.11362    0.17116   -0.02701
 63 H     0.01835    0.01339    0.07293
 64 H     0.04470    0.01764    0.02268
 65 H    -0.00059    0.10949   -0.02761
 66 O     0.07756   -0.04055    0.29330
 67 O     0.25572    0.00814   -0.33595
 68 O    -0.14656   -0.21678   -0.02902
 69 O     0.07548    0.11409   -0.00141
 70 O    -0.02202   -0.00911    0.15212
 71 O     0.07217   -0.03292   -0.33120
 72 O    -0.17979   -0.20864    0.01253
 73 O     0.06321   -0.11717    0.00429
 74 Cu   -0.00021    0.00127    0.04002
 75 Cu    0.00149    0.00280    0.04706
 76 Cu    0.00138    0.00150    0.04439
 77 Cu    0.00077   -0.00019    0.04377
 78 Cu   -0.00007   -0.00811   -0.03191
 79 Cu    0.01066   -0.00706   -0.05216
 80 Cu   -0.00440   -0.02615   -0.03938
 81 Cu   -0.00033   -0.01636   -0.02437
 82 Cu   -0.00126    0.00034   -0.00711
 83 Cu   -0.00176    0.00042    0.00244
 84 Cu    0.00184    0.00395   -0.00100
 85 Cu   -0.00130    0.00040   -0.00238
 86 Cu   -0.00028   -0.00172    0.00403
 87 Cu    0.00547    0.00661    0.00278
 88 Cu    0.00522    0.00282   -0.01492
 89 Cu    0.00264    0.00046   -0.00484
 90 Cu   -0.00050    0.00020    0.04779
 91 Cu   -0.00007    0.00158    0.03923
 92 Cu    0.00245    0.00286    0.03820
 93 Cu    0.00147   -0.00135    0.04590
 94 Cu   -0.00860   -0.02305   -0.03341
 95 Cu   -0.00287   -0.01574   -0.02135
 96 Cu   -0.01142   -0.00991   -0.04036
 97 Cu    0.00159    0.00110   -0.00457
 98 Cu   -0.00230    0.00131    0.00052
 99 Cu   -0.00214    0.00167    0.00232
100 Cu    0.00150    0.00407   -0.00165
101 Cu    0.00310    0.00446   -0.00007
102 Cu    0.00468    0.00006    0.00246
103 Cu    0.00508    0.00184    0.00653
104 Cu    0.00085   -0.00065    0.04564
105 Cu   -0.00016    0.00347    0.03885
106 Cu   -0.01264   -0.00924   -0.03673
107 Cu   -0.00312   -0.00117   -0.05353
108 Cu    0.00164    0.00035   -0.00145
109 Cu    0.00111    0.00519   -0.00033
110 Cu    0.00240    0.00418    0.02464
111 Cu    0.00108    0.00228   -0.00066
112 Cu    0.00062    0.00176    0.04076
113 Cu    0.00203    0.00005    0.04453
114 Cu   -0.00587   -0.01698   -0.05574
115 Cu    0.01029   -0.01317   -0.04340
116 Cu    0.00676   -0.01296   -0.03632
117 Cu    0.00002   -0.00433    0.00344
118 Cu   -0.00178    0.00229   -0.00198
119 Cu    0.00519    0.00340   -0.00347
120 Cu    0.00314    0.00130   -0.00668
121 Cu    0.00095    0.00170   -0.01355
122 H    -0.04430    0.02890   -0.03257
123 H    -0.00312   -0.00772   -0.03161
124 H    -0.00158   -0.01458    0.00877
125 H    -0.14418    0.01529   -0.01448
126 H    -0.07261    0.00140    0.11116
127 H    -0.08231   -0.09548    0.02717
128 H    -0.04581   -0.08787   -0.04803
129 H    -0.04862    0.02240   -0.02286
130 H    -0.14169    0.23534    0.00110
131 H     0.00887    0.00431    0.02215
132 H     0.01844    0.01653   -0.00383
133 H    -0.01773    0.00554   -0.01504
134 H     0.01550   -0.00393   -0.04554
135 H    -0.06914   -0.11091   -0.01076
136 H     0.01105    0.00399   -0.12376
137 H    -0.04698   -0.05012   -0.03292
138 H    -0.04544    0.06391   -0.04450
139 O    -0.11716    0.16793    0.03662
140 O     0.22677   -0.02747   -0.08925
141 O     0.08710    0.13531    0.15671
142 O     0.06489    0.06621    0.06700
143 O    -0.06180    0.06910   -0.02025
144 O     0.01308   -0.00311    0.05657
145 O     0.24932   -0.19965    0.02812
146 O     0.10763    0.00164    0.09426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.158117    1.461008   14.188371    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440127    3.683146   14.187723    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727247    1.466058   14.193004    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013415    3.686682   14.192687    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289777    4.410692   16.302709    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009555    2.188952   16.305513    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719012    4.413192   16.274306    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435179    2.183550   16.302941    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725370    5.917394   14.193272    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013244    8.139947   14.193443    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293705    5.911888   14.192922    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580789    8.145401   14.184576    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578449    6.643501   16.258216    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291564    8.865228   16.302910    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007983    6.640503   16.296695    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296060    1.461062   14.192746    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581737    3.692256   14.190071    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150508    4.411158   16.281088    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581346    2.186839   16.274457    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157359    5.912810   14.188409    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439682    8.135644   14.188655    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719372    8.866974   16.275338    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433451    6.635709   16.301138    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149435    8.863534   16.280785    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333442    1.733388   19.672395    ( 0.0000,  0.0000,  0.0000)
  49 H      7.391029    2.636886   18.552542    ( 0.0000,  0.0000,  0.0000)
  50 H      6.134664    2.387463   20.106138    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036545    4.535580   19.666505    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171401    4.430489   18.557018    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770313    4.011552   19.692599    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363254    4.888931   18.532417    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698286    1.446549   20.065776    ( 0.0000,  0.0000,  0.0000)
  56 H      4.627227    3.157501   20.087385    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358194    6.187701   19.671916    ( 0.0000,  0.0000,  0.0000)
  58 H      7.423528    7.040376   18.576730    ( 0.0000,  0.0000,  0.0000)
  59 H      6.728403    6.899704   20.013758    ( 0.0000,  0.0000,  0.0000)
  60 H      3.042038    9.113784   19.654699    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195090    9.014355   18.563725    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795902    8.464764   19.705828    ( 0.0000,  0.0000,  0.0000)
  63 H      1.348751    9.338922   18.523608    ( 0.0000,  0.0000,  0.0000)
  64 H      4.782965    5.954718   20.247857    ( 0.0000,  0.0000,  0.0000)
  65 H      4.698573    7.532024   20.262218    ( 0.0000,  0.0000,  0.0000)
  66 O      7.512795    2.586436   19.555200    ( 0.0000,  0.0000,  0.0000)
  67 O      4.039642    4.435983   19.562822    ( 0.0000,  0.0000,  0.0000)
  68 O      1.322812    0.409967   19.541949    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138887    2.313817   20.463205    ( 0.0000,  0.0000,  0.0000)
  70 O      7.653959    7.004369   19.553809    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051804    9.053454   19.566741    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320517    4.849910   19.548536    ( 0.0000,  0.0000,  0.0000)
  73 O      5.217104    6.766062   20.640323    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873484    1.465684   14.184980    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156902    3.687208   14.191578    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444051    1.465324   14.195411    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731974    3.683169   14.195637    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006242    4.408304   16.320686    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.724021    2.187763   16.316292    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442260    4.415059   16.270502    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150231    2.184571   16.297893    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445599    5.917919   14.194317    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730121    8.137732   14.198316    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009723    5.908134   14.198583    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289907    8.138897   14.191779    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292363    6.637450   16.289320    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004279    8.860629   16.324396    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.724543    6.640448   16.314531    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008804    1.456044   14.200106    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291201    3.686195   14.190960    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.863355    4.414142   16.278172    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293133    2.185376   16.289271    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874343    5.916043   14.188552    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158731    8.140823   14.184375    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435866    8.868268   16.284505    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153704    6.645282   16.285946    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.863442    8.867204   16.268880    ( 0.0000,  0.0000,  0.0000)
 122 H      8.090251    1.751300   19.673740    ( 0.0000,  0.0000,  0.0000)
 123 H     15.059978    2.623190   18.547187    ( 0.0000,  0.0000,  0.0000)
 124 H     13.810563    2.391912   20.071115    ( 0.0000,  0.0000,  0.0000)
 125 H     10.679365    4.624048   19.631335    ( 0.0000,  0.0000,  0.0000)
 126 H     11.903901    4.490446   18.545382    ( 0.0000,  0.0000,  0.0000)
 127 H      8.629801    4.027866   19.713102    ( 0.0000,  0.0000,  0.0000)
 128 H     12.372372    1.475337   20.066299    ( 0.0000,  0.0000,  0.0000)
 129 H     12.297847    3.189854   20.068538    ( 0.0000,  0.0000,  0.0000)
 130 H      8.669541    5.629853   19.673310    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073786    7.073669   18.551046    ( 0.0000,  0.0000,  0.0000)
 132 H     13.828167    6.800440   20.074178    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720974    9.011610   19.661677    ( 0.0000,  0.0000,  0.0000)
 134 H     11.874609    8.926227   18.557795    ( 0.0000,  0.0000,  0.0000)
 135 H      8.511841    8.433239   19.691536    ( 0.0000,  0.0000,  0.0000)
 136 H      9.084251    9.338720   18.534859    ( 0.0000,  0.0000,  0.0000)
 137 H     12.382686    5.857306   20.054508    ( 0.0000,  0.0000,  0.0000)
 138 H     12.320822    7.567009   20.086480    ( 0.0000,  0.0000,  0.0000)
 139 O     15.174509    2.571973   19.558514    ( 0.0000,  0.0000,  0.0000)
 140 O     11.740345    4.497852   19.545805    ( 0.0000,  0.0000,  0.0000)
 141 O      9.072319    0.380249   19.546630    ( 0.0000,  0.0000,  0.0000)
 142 O     12.807620    2.334840   20.440657    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192409    7.022838   19.561678    ( 0.0000,  0.0000,  0.0000)
 144 O     11.744735    8.937110   19.567634    ( 0.0000,  0.0000,  0.0000)
 145 O      9.233699    4.810550   19.842534    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827289    6.725276   20.441451    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:32  -3.94   +inf  -537.112951    3             
iter:   2  18:10:29  -4.68  -3.20  -537.099315    3             
iter:   3  18:11:27  -5.09  -3.31  -537.093140    3             
iter:   4  18:12:24  -5.14  -3.47  -537.089585    3             
iter:   5  18:13:22  -5.32  -3.68  -537.088284    3             
iter:   6  18:14:19  -5.67  -3.81  -537.087993    2             
iter:   7  18:15:17  -6.09  -3.90  -537.087609    2             
iter:   8  18:16:14  -5.79  -4.05  -537.087375    2             
iter:   9  18:17:11  -6.12  -4.14  -537.087289    2             
iter:  10  18:18:09  -7.04  -4.40  -537.087214    2             
iter:  11  18:19:06  -6.90  -4.42  -537.087329    2             
iter:  12  18:20:04  -7.06  -4.55  -537.087309    2             
iter:  13  18:21:01  -7.49  -4.72  -537.087281    2             

Converged after 13 iterations.

Dipole moment: (93.486097, -27.466244, 0.956335) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.177296
Potential:     +922.778661
External:        +0.000000
XC:            -250.013429
Entropy (-ST):   -1.070575
Local:          +21.860070
--------------------------
Free energy:   -537.622569
Extrapolated:  -537.087281

Fermi level: -1.93688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02628    0.35486
  0   592     -2.01164    0.33933
  0   593     -1.91466    0.22234
  0   594     -1.90155    0.20629

  1   591     -2.08300    0.40586
  1   592     -2.01881    0.34705
  1   593     -1.99203    0.31724
  1   594     -1.97627    0.29861


No gap

Forces in eV/Ang:
  0 Cu   -0.00171   -0.00021    0.03344
  1 Cu    0.00150    0.00393    0.04383
  2 Cu    0.00270   -0.00048    0.04283
  3 Cu    0.00117    0.00099    0.04441
  4 Cu   -0.00007   -0.01245   -0.05542
  5 Cu    0.00375   -0.01450   -0.04307
  6 Cu   -0.00409   -0.01400   -0.03940
  7 Cu   -0.00877   -0.01438   -0.03857
  8 Cu    0.00368    0.00380    0.00092
  9 Cu    0.00092    0.00204   -0.00230
 10 Cu    0.00233    0.00364    0.00530
 11 Cu    0.00221   -0.00380   -0.00100
 12 Cu   -0.00279   -0.00002    0.00296
 13 Cu    0.00011    0.00448    0.01011
 14 Cu    0.00121    0.00352    0.00641
 15 Cu    0.00101    0.00229    0.00609
 16 Cu   -0.00171    0.00050    0.04352
 17 Cu   -0.00181    0.00118    0.03395
 18 Cu    0.00287    0.00041    0.03549
 19 Cu    0.00021   -0.00089    0.03729
 20 Cu   -0.01148   -0.01878   -0.04767
 21 Cu   -0.00960   -0.01273   -0.03503
 22 Cu   -0.00577   -0.00525   -0.04095
 23 Cu    0.00455    0.00196   -0.00167
 24 Cu    0.00629   -0.00125    0.00104
 25 Cu   -0.00071   -0.00227   -0.01410
 26 Cu    0.00088    0.00556   -0.00970
 27 Cu   -0.00211    0.00476   -0.01039
 28 Cu   -0.00564    0.00349    0.01004
 29 Cu   -0.00098    0.00302    0.02280
 30 Cu    0.00135    0.00068    0.04332
 31 Cu   -0.00097    0.00126    0.03467
 32 Cu   -0.01011   -0.00359   -0.05877
 33 Cu   -0.01069   -0.01205   -0.05935
 34 Cu   -0.00158    0.00097   -0.00297
 35 Cu    0.00248    0.00122    0.00560
 36 Cu   -0.00035    0.00376    0.00351
 37 Cu    0.00179   -0.00017   -0.00580
 38 Cu    0.00017    0.00151    0.04214
 39 Cu    0.00121    0.00241    0.04432
 40 Cu   -0.01104   -0.01119   -0.05390
 41 Cu    0.00065   -0.01185   -0.04902
 42 Cu    0.00278   -0.01368   -0.04472
 43 Cu    0.00383    0.00389   -0.00093
 44 Cu    0.00321    0.00310   -0.00520
 45 Cu    0.00099    0.00239    0.00402
 46 Cu    0.00219    0.00372    0.01042
 47 Cu    0.00100    0.00257    0.00342
 48 H     0.03662   -0.03113   -0.00573
 49 H    -0.00038   -0.00271   -0.03299
 50 H    -0.00350   -0.00721   -0.00701
 51 H    -0.02598    0.00795    0.00416
 52 H     0.00165    0.04019    0.09491
 53 H     0.03148    0.03955    0.00045
 54 H     0.00982    0.00432    0.01560
 55 H    -0.01871   -0.03024    0.00259
 56 H    -0.00660    0.01788    0.01009
 57 H     0.01432   -0.02277    0.00575
 58 H     0.01490   -0.01400    0.02427
 59 H     0.04640    0.02171   -0.04071
 60 H     0.03059   -0.00032   -0.00560
 61 H    -0.00407   -0.02062    0.10604
 62 H     0.02062    0.03319   -0.00446
 63 H     0.01295    0.01052    0.04120
 64 H     0.04615    0.03693    0.02704
 65 H     0.03249    0.05095   -0.00635
 66 O     0.01885   -0.01472    0.03992
 67 O     0.03684    0.03208   -0.07167
 68 O    -0.03040   -0.05201   -0.01390
 69 O     0.04154    0.04547    0.02299
 70 O     0.01286    0.01160    0.06711
 71 O    -0.01390   -0.01028   -0.10069
 72 O    -0.01996   -0.04663   -0.00574
 73 O     0.01023   -0.08237   -0.02919
 74 Cu   -0.00024    0.00160    0.03828
 75 Cu    0.00115    0.00248    0.04521
 76 Cu    0.00155    0.00199    0.04218
 77 Cu    0.00071   -0.00044    0.04185
 78 Cu    0.00018   -0.00858   -0.03363
 79 Cu    0.01048   -0.00712   -0.05296
 80 Cu   -0.00543   -0.02668   -0.04047
 81 Cu   -0.00056   -0.01623   -0.02631
 82 Cu   -0.00028   -0.00081   -0.00750
 83 Cu   -0.00534   -0.00179    0.00533
 84 Cu    0.00097    0.00357    0.00022
 85 Cu    0.00122   -0.00046   -0.00471
 86 Cu    0.00035    0.00105    0.00710
 87 Cu    0.00210    0.00279    0.00666
 88 Cu    0.00304    0.00068   -0.01545
 89 Cu    0.00383   -0.00055   -0.00304
 90 Cu   -0.00070   -0.00002    0.04578
 91 Cu   -0.00030    0.00177    0.03717
 92 Cu    0.00230    0.00241    0.03638
 93 Cu    0.00134   -0.00103    0.04400
 94 Cu   -0.00882   -0.02301   -0.03555
 95 Cu   -0.00267   -0.01669   -0.02318
 96 Cu   -0.01135   -0.01061   -0.04252
 97 Cu    0.00032    0.00436   -0.00311
 98 Cu   -0.00168    0.00075    0.00229
 99 Cu   -0.00468    0.00267    0.00308
100 Cu    0.00140    0.00624   -0.00148
101 Cu   -0.00044    0.00403   -0.00131
102 Cu    0.00013    0.00095    0.00051
103 Cu    0.00425    0.00332    0.01063
104 Cu    0.00041   -0.00049    0.04386
105 Cu   -0.00033    0.00328    0.03709
106 Cu   -0.01304   -0.00985   -0.03872
107 Cu   -0.00298   -0.00154   -0.05436
108 Cu   -0.00013    0.00085    0.00014
109 Cu    0.00077    0.00651    0.00056
110 Cu    0.00361    0.00090    0.03001
111 Cu   -0.00158    0.00237   -0.00077
112 Cu    0.00066    0.00117    0.03879
113 Cu    0.00213    0.00019    0.04264
114 Cu   -0.00544   -0.01636   -0.05726
115 Cu    0.01016   -0.01313   -0.04518
116 Cu    0.00665   -0.01331   -0.03895
117 Cu    0.00222   -0.00447    0.00516
118 Cu   -0.00434    0.00342   -0.00391
119 Cu    0.00642    0.00618    0.00145
120 Cu    0.00454    0.00531   -0.00183
121 Cu    0.00362    0.00538   -0.00305
122 H    -0.01538    0.01003   -0.01637
123 H    -0.00894    0.00025   -0.01646
124 H     0.00873   -0.00452    0.00742
125 H    -0.01399   -0.00456   -0.01015
126 H    -0.02653   -0.01118   -0.00383
127 H    -0.03609   -0.05295    0.03305
128 H    -0.00884   -0.02412   -0.01116
129 H    -0.01968    0.01119   -0.02467
130 H    -0.02311    0.07612    0.03335
131 H    -0.00192    0.01217   -0.00537
132 H     0.03419    0.01674   -0.01396
133 H    -0.00171    0.00531   -0.00765
134 H     0.01945   -0.00479   -0.00889
135 H     0.01087   -0.00843   -0.01532
136 H     0.01939    0.00621   -0.02140
137 H    -0.00756   -0.02405   -0.01173
138 H    -0.00380    0.01627   -0.01814
139 O    -0.01581    0.02253    0.01764
140 O    -0.01538    0.02555    0.02175
141 O    -0.01204    0.01088    0.04388
142 O    -0.00338   -0.00941    0.02017
143 O    -0.00334    0.00383    0.00957
144 O    -0.00472   -0.00338    0.00194
145 O     0.12025   -0.07923   -0.01603
146 O     0.00845    0.02302    0.04328

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H    H  O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.159347    1.462146   14.188882    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440772    3.683760   14.187833    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728420    1.467528   14.194778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014363    3.686115   14.193046    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289918    4.410628   16.304611    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010656    2.190354   16.309195    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719397    4.414505   16.276234    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435812    2.184655   16.304912    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726894    5.918113   14.192823    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014834    8.140321   14.194042    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293513    5.911586   14.190049    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580809    8.147676   14.183160    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578809    6.645295   16.258113    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291514    8.866966   16.307349    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008450    6.641890   16.302245    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295537    1.461386   14.192347    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581899    3.692332   14.190503    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150510    4.412377   16.282050    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582066    2.187136   16.274628    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158537    5.913657   14.188453    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440883    8.136420   14.188010    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720132    8.867963   16.276749    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434426    6.636867   16.303627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149784    8.864468   16.281649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335538    1.731935   19.671445    ( 0.0000,  0.0000,  0.0000)
  49 H      7.392632    2.638137   18.552187    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136465    2.389370   20.103930    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035692    4.539105   19.667450    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174717    4.440396   18.564871    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771650    4.012996   19.693945    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365039    4.888965   18.532679    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697073    1.447017   20.070732    ( 0.0000,  0.0000,  0.0000)
  56 H      4.627264    3.162678   20.089457    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359294    6.184341   19.673613    ( 0.0000,  0.0000,  0.0000)
  58 H      7.432579    7.034043   18.582446    ( 0.0000,  0.0000,  0.0000)
  59 H      6.737751    6.902609   20.015326    ( 0.0000,  0.0000,  0.0000)
  60 H      3.043982    9.113499   19.653786    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198141    9.010219   18.569563    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796409    8.464318   19.706964    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350392    9.340898   18.526024    ( 0.0000,  0.0000,  0.0000)
  64 H      4.785979    5.956442   20.255522    ( 0.0000,  0.0000,  0.0000)
  65 H      4.710746    7.536458   20.268781    ( 0.0000,  0.0000,  0.0000)
  66 O      7.512381    2.585857   19.555059    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040266    4.441934   19.566887    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323835    0.407915   19.545450    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140828    2.317328   20.465822    ( 0.0000,  0.0000,  0.0000)
  70 O      7.665060    7.006380   19.561420    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052317    9.055194   19.567816    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324582    4.847078   19.550626    ( 0.0000,  0.0000,  0.0000)
  73 O      5.228550    6.765522   20.638185    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873737    1.465738   14.183977    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155767    3.686924   14.192541    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444182    1.466011   14.195735    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732591    3.683497   14.194836    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006561    4.409577   16.322942    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.724185    2.188085   16.318876    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442740    4.415457   16.268651    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150969    2.184824   16.298872    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445350    5.919501   14.194728    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729965    8.138035   14.199160    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008663    5.909188   14.199466    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290327    8.140416   14.191943    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291978    6.638563   16.289261    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003749    8.861448   16.324897    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725129    6.641921   16.317745    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008528    1.456756   14.200620    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291355    3.687935   14.191617    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.863802    4.414012   16.283189    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292758    2.186379   16.289584    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875137    5.915914   14.189938    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.157846    8.141870   14.183944    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437096    8.869996   16.286150    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154873    6.647765   16.288160    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.864651    8.869403   16.271068    ( 0.0000,  0.0000,  0.0000)
 122 H      8.091149    1.752033   19.672650    ( 0.0000,  0.0000,  0.0000)
 123 H     15.056756    2.623185   18.547020    ( 0.0000,  0.0000,  0.0000)
 124 H     13.807629    2.390528   20.074995    ( 0.0000,  0.0000,  0.0000)
 125 H     10.676914    4.621897   19.634066    ( 0.0000,  0.0000,  0.0000)
 126 H     11.900551    4.488200   18.546879    ( 0.0000,  0.0000,  0.0000)
 127 H      8.631304    4.022994   19.724258    ( 0.0000,  0.0000,  0.0000)
 128 H     12.369575    1.474151   20.065517    ( 0.0000,  0.0000,  0.0000)
 129 H     12.295988    3.189923   20.062964    ( 0.0000,  0.0000,  0.0000)
 130 H      8.681229    5.624869   19.688652    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073580    7.076319   18.551579    ( 0.0000,  0.0000,  0.0000)
 132 H     13.830440    6.803226   20.073628    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720015    9.013402   19.660494    ( 0.0000,  0.0000,  0.0000)
 134 H     11.878741    8.924985   18.556691    ( 0.0000,  0.0000,  0.0000)
 135 H      8.518819    8.430711   19.690950    ( 0.0000,  0.0000,  0.0000)
 136 H      9.089529    9.340879   18.535273    ( 0.0000,  0.0000,  0.0000)
 137 H     12.384266    5.856728   20.055247    ( 0.0000,  0.0000,  0.0000)
 138 H     12.320972    7.566907   20.084342    ( 0.0000,  0.0000,  0.0000)
 139 O     15.174521    2.571159   19.558746    ( 0.0000,  0.0000,  0.0000)
 140 O     11.734705    4.503858   19.542605    ( 0.0000,  0.0000,  0.0000)
 141 O      9.071030    0.384373   19.548723    ( 0.0000,  0.0000,  0.0000)
 142 O     12.802960    2.334580   20.439239    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193227    7.022009   19.563798    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745227    8.936806   19.567026    ( 0.0000,  0.0000,  0.0000)
 145 O      9.242071    4.801401   19.852033    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828021    6.727547   20.442254    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:22:37  -3.71   +inf  -537.104602    3             
iter:   2  18:23:34  -4.91  -3.26  -537.097910    3             
iter:   3  18:24:31  -5.25  -3.42  -537.095892    3             
iter:   4  18:25:28  -5.11  -3.47  -537.094702    3             
iter:   5  18:26:26  -5.44  -3.66  -537.093356    2             
iter:   6  18:27:23  -5.71  -3.78  -537.092691    3             
iter:   7  18:28:20  -6.04  -3.92  -537.092667    2             
iter:   8  18:29:18  -5.94  -4.05  -537.092897    2             
iter:   9  18:30:15  -6.51  -4.20  -537.092776    2             
iter:  10  18:31:12  -6.26  -4.29  -537.092587    2             
iter:  11  18:32:09  -7.54  -4.40  -537.092606    2             

Converged after 11 iterations.

Dipole moment: (93.521764, -27.636978, 0.955811) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.286435
Potential:     +922.757517
External:        +0.000000
XC:            -249.927487
Entropy (-ST):   -1.070655
Local:          +21.899125
--------------------------
Free energy:   -537.627934
Extrapolated:  -537.092606

Fermi level: -1.93669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02565    0.35440
  0   592     -2.01220    0.34014
  0   593     -1.91499    0.22298
  0   594     -1.90057    0.20533

  1   591     -2.08314    0.40611
  1   592     -2.01804    0.34642
  1   593     -1.99159    0.31695
  1   594     -1.97672    0.29938


No gap

Forces in eV/Ang:
  0 Cu   -0.00127   -0.00049    0.03552
  1 Cu    0.00205    0.00405    0.04604
  2 Cu    0.00290   -0.00031    0.04439
  3 Cu    0.00121    0.00088    0.04621
  4 Cu    0.00032   -0.01301   -0.05371
  5 Cu    0.00551   -0.01215   -0.03962
  6 Cu   -0.00258   -0.01343   -0.04039
  7 Cu   -0.01071   -0.01450   -0.03724
  8 Cu   -0.00217    0.00271    0.00226
  9 Cu    0.00065    0.00476    0.00401
 10 Cu   -0.00209   -0.00395    0.00351
 11 Cu   -0.00303    0.00392    0.00612
 12 Cu    0.00082    0.00900   -0.00566
 13 Cu   -0.00289    0.00154    0.00027
 14 Cu    0.00099    0.00300   -0.00318
 15 Cu   -0.00039    0.00075    0.00045
 16 Cu   -0.00104    0.00083    0.04562
 17 Cu   -0.00173    0.00121    0.03644
 18 Cu    0.00345    0.00068    0.03768
 19 Cu    0.00087   -0.00094    0.03923
 20 Cu   -0.01084   -0.01734   -0.05234
 21 Cu   -0.01112   -0.01564   -0.04006
 22 Cu   -0.00075   -0.00583   -0.04181
 23 Cu    0.00095    0.00108    0.01546
 24 Cu   -0.00001   -0.00329    0.01167
 25 Cu    0.00390    0.00417    0.01647
 26 Cu    0.00092   -0.00790    0.00869
 27 Cu   -0.00536   -0.00037   -0.00788
 28 Cu   -0.00256   -0.00038   -0.00727
 29 Cu   -0.00000   -0.00145   -0.00249
 30 Cu    0.00198    0.00034    0.04545
 31 Cu   -0.00050    0.00136    0.03705
 32 Cu   -0.01027   -0.00153   -0.06436
 33 Cu   -0.01170   -0.01146   -0.05616
 34 Cu    0.00256    0.00048    0.00840
 35 Cu    0.00500    0.00529    0.00979
 36 Cu    0.00377    0.00423    0.00214
 37 Cu    0.00190    0.00221   -0.00783
 38 Cu    0.00016    0.00141    0.04412
 39 Cu    0.00175    0.00253    0.04600
 40 Cu   -0.01214   -0.01059   -0.05251
 41 Cu    0.00251   -0.01050   -0.04909
 42 Cu    0.00303   -0.01370   -0.04390
 43 Cu   -0.00061    0.00604    0.00401
 44 Cu    0.00159    0.00211    0.00659
 45 Cu   -0.00233    0.00060   -0.00596
 46 Cu    0.00187    0.00303   -0.00186
 47 Cu    0.00384    0.00328    0.00423
 48 H     0.00307    0.01067   -0.01023
 49 H    -0.00208    0.00294   -0.03037
 50 H    -0.02422   -0.00871    0.00288
 51 H    -0.00335    0.00275    0.01190
 52 H     0.02387    0.04511   -0.00975
 53 H    -0.00466   -0.03428    0.00940
 54 H     0.00925   -0.00369    0.06978
 55 H     0.01784    0.04783    0.02042
 56 H     0.02480   -0.03103    0.02973
 57 H    -0.02332    0.03469   -0.01083
 58 H     0.06943   -0.01999    0.08802
 59 H     0.03223    0.01177    0.00582
 60 H    -0.02534    0.00176    0.00888
 61 H     0.02402   -0.02096   -0.02607
 62 H    -0.00340   -0.01219    0.00408
 63 H     0.00999    0.00013    0.08242
 64 H     0.01489   -0.00546   -0.01030
 65 H     0.03403    0.02035   -0.00533
 66 O     0.00488    0.02221    0.03420
 67 O    -0.01128   -0.01005    0.03999
 68 O    -0.01209    0.01405   -0.08003
 69 O    -0.01510    0.01890   -0.06537
 70 O    -0.00536   -0.02528   -0.07754
 71 O     0.03361   -0.01026    0.05919
 72 O    -0.01947    0.05706   -0.08961
 73 O     0.05905    0.01491    0.02530
 74 Cu   -0.00098    0.00159    0.04040
 75 Cu    0.00069    0.00257    0.04694
 76 Cu    0.00118    0.00193    0.04439
 77 Cu    0.00021   -0.00045    0.04387
 78 Cu   -0.00185   -0.00772   -0.03166
 79 Cu    0.01229   -0.00669   -0.05520
 80 Cu   -0.00343   -0.02688   -0.03876
 81 Cu   -0.00066   -0.01664   -0.02333
 82 Cu   -0.00192    0.00220    0.00006
 83 Cu    0.00014    0.00430    0.00248
 84 Cu    0.00260    0.00184    0.00010
 85 Cu   -0.00225    0.00143    0.00398
 86 Cu   -0.00743   -0.00389   -0.00012
 87 Cu    0.00119    0.01203    0.00073
 88 Cu    0.00215    0.00224   -0.01608
 89 Cu    0.00382    0.00542   -0.00061
 90 Cu   -0.00116   -0.00020    0.04755
 91 Cu   -0.00037    0.00190    0.03910
 92 Cu    0.00174    0.00248    0.03831
 93 Cu    0.00058   -0.00123    0.04582
 94 Cu   -0.00887   -0.02251   -0.03124
 95 Cu   -0.00341   -0.01522   -0.02112
 96 Cu   -0.01234   -0.00891   -0.03799
 97 Cu    0.00073   -0.00150   -0.00064
 98 Cu   -0.00272    0.00302   -0.00110
 99 Cu    0.00244    0.00099    0.00149
100 Cu    0.00193    0.00070   -0.00134
101 Cu    0.00485    0.00386    0.00344
102 Cu    0.00497    0.00218    0.00159
103 Cu   -0.00233   -0.00273    0.00154
104 Cu    0.00023   -0.00019    0.04575
105 Cu   -0.00051    0.00328    0.03905
106 Cu   -0.01282   -0.00797   -0.03533
107 Cu   -0.00279    0.00029   -0.05516
108 Cu    0.00373    0.00128   -0.00132
109 Cu    0.00108    0.00131   -0.00079
110 Cu    0.00527    0.00661    0.01962
111 Cu    0.00083    0.00126   -0.00159
112 Cu    0.00044    0.00136    0.04112
113 Cu    0.00163    0.00009    0.04481
114 Cu   -0.00507   -0.01928   -0.05736
115 Cu    0.01001   -0.01231   -0.04344
116 Cu    0.00600   -0.01360   -0.03502
117 Cu   -0.00335   -0.00241    0.00515
118 Cu    0.00214   -0.00007    0.00378
119 Cu    0.00042    0.00140    0.00052
120 Cu    0.00319   -0.00496   -0.00777
121 Cu   -0.00035   -0.00013   -0.00817
122 H    -0.01198   -0.01766   -0.00819
123 H    -0.00370   -0.00561    0.01608
124 H     0.00234   -0.00557    0.00098
125 H    -0.11085    0.01372   -0.02171
126 H    -0.02470    0.00795   -0.13131
127 H    -0.01813   -0.04871    0.03767
128 H    -0.02045   -0.04012   -0.02306
129 H    -0.01774    0.00108   -0.00730
130 H    -0.00007    0.04377    0.04288
131 H     0.01502   -0.00325    0.05403
132 H     0.00619    0.01003    0.00518
133 H     0.04470    0.00429   -0.01948
134 H     0.00376   -0.00258    0.02039
135 H     0.00038    0.01268   -0.01019
136 H     0.01219    0.01041    0.03415
137 H     0.00459    0.02425   -0.00141
138 H    -0.00977    0.02562   -0.01445
139 O    -0.00028   -0.01699    0.00725
140 O     0.17351   -0.04525    0.18921
141 O     0.02299   -0.00935   -0.02943
142 O    -0.00158    0.04835    0.03013
143 O     0.02595   -0.05740   -0.05076
144 O    -0.05570    0.00472   -0.02021
145 O    -0.00731   -0.06349   -0.06889
146 O     0.03703   -0.04617    0.00949

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.162351    1.465403   14.190810    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442746    3.685906   14.189171    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731417    1.470909   14.200299    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016622    3.685217   14.195502    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290521    4.411473   16.310068    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013390    2.194148   16.319838    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720806    4.418254   16.281916    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437687    2.187651   16.310796    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731159    5.920065   14.193916    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019026    8.141040   14.197589    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293741    5.911395   14.185658    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580936    8.152658   14.181694    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579379    6.649710   16.258324    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291339    8.871458   16.319269    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009991    6.645332   16.316840    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294548    1.462174   14.193076    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582658    3.692965   14.192779    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151033    4.416029   16.285303    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583978    2.188299   16.275271    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161576    5.916493   14.189374    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444369    8.138682   14.187674    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722171    8.870692   16.280795    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437405    6.640196   16.310321    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151273    8.867298   16.284907    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340321    1.729799   19.667974    ( 0.0000,  0.0000,  0.0000)
  49 H      7.396537    2.642314   18.548298    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138166    2.393865   20.098136    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037590    4.549592   19.671281    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187139    4.472040   18.583176    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775655    4.013509   19.698378    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371112    4.888424   18.540532    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696420    1.454095   20.086002    ( 0.0000,  0.0000,  0.0000)
  56 H      4.630532    3.172444   20.098177    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358799    6.180342   19.676692    ( 0.0000,  0.0000,  0.0000)
  58 H      7.461697    7.014631   18.600060    ( 0.0000,  0.0000,  0.0000)
  59 H      6.765990    6.910877   20.020208    ( 0.0000,  0.0000,  0.0000)
  60 H      3.050760    9.110513   19.652771    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209777    8.996512   18.582035    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798939    8.462796   19.710521    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355906    9.346091   18.541023    ( 0.0000,  0.0000,  0.0000)
  64 H      4.794823    5.962515   20.275038    ( 0.0000,  0.0000,  0.0000)
  65 H      4.746279    7.550041   20.284898    ( 0.0000,  0.0000,  0.0000)
  66 O      7.510410    2.586568   19.557653    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036197    4.456925   19.583988    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325475    0.403436   19.545814    ( 0.0000,  0.0000,  0.0000)
  69 O      5.145079    2.329165   20.464538    ( 0.0000,  0.0000,  0.0000)
  70 O      7.693261    7.008933   19.581076    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052437    9.058008   19.578079    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332796    4.845310   19.546700    ( 0.0000,  0.0000,  0.0000)
  73 O      5.264809    6.765998   20.632244    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874180    1.466092   14.182336    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.153025    3.686677   14.195453    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444655    1.467893   14.197117    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733732    3.684679   14.193942    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006321    4.412621   16.329339    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.724537    2.190353   16.326103    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443884    4.416742   16.263614    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153175    2.186331   16.302239    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444463    5.923405   14.196651    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729181    8.139169   14.201588    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006168    5.912091   14.202250    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291659    8.144397   14.192607    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291499    6.641853   16.290034    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002841    8.863889   16.326788    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726061    6.645324   16.326716    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008119    1.458873   14.202199    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291814    3.692551   14.193634    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865290    4.414401   16.297302    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291927    2.189218   16.290702    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876691    5.915719   14.194538    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.155706    8.144467   14.184134    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440033    8.874497   16.291145    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157914    6.653415   16.294630    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867624    8.875065   16.277117    ( 0.0000,  0.0000,  0.0000)
 122 H      8.092390    1.751698   19.669196    ( 0.0000,  0.0000,  0.0000)
 123 H     15.047442    2.622495   18.547267    ( 0.0000,  0.0000,  0.0000)
 124 H     13.798974    2.385999   20.085430    ( 0.0000,  0.0000,  0.0000)
 125 H     10.659128    4.616098   19.640904    ( 0.0000,  0.0000,  0.0000)
 126 H     11.888506    4.483822   18.541676    ( 0.0000,  0.0000,  0.0000)
 127 H      8.630859    4.005992   19.757768    ( 0.0000,  0.0000,  0.0000)
 128 H     12.360161    1.467964   20.061155    ( 0.0000,  0.0000,  0.0000)
 129 H     12.289579    3.190648   20.047174    ( 0.0000,  0.0000,  0.0000)
 130 H      8.711132    5.612817   19.734199    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074582    7.082752   18.558155    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835655    6.811258   20.073380    ( 0.0000,  0.0000,  0.0000)
 133 H     10.722272    9.019019   19.655251    ( 0.0000,  0.0000,  0.0000)
 134 H     11.889640    8.921497   18.555699    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538994    8.426407   19.688543    ( 0.0000,  0.0000,  0.0000)
 136 H      9.104544    9.348008   18.537387    ( 0.0000,  0.0000,  0.0000)
 137 H     12.388925    5.857962   20.056827    ( 0.0000,  0.0000,  0.0000)
 138 H     12.320748    7.568316   20.077649    ( 0.0000,  0.0000,  0.0000)
 139 O     15.174505    2.567157   19.561049    ( 0.0000,  0.0000,  0.0000)
 140 O     11.742342    4.512914   19.547405    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070985    0.393526   19.552477    ( 0.0000,  0.0000,  0.0000)
 142 O     12.791758    2.337375   20.437828    ( 0.0000,  0.0000,  0.0000)
 143 O     15.198742    7.013075   19.564705    ( 0.0000,  0.0000,  0.0000)
 144 O     11.741729    8.936459   19.563056    ( 0.0000,  0.0000,  0.0000)
 145 O      9.260256    4.774175   19.872492    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835586    6.730317   20.443912    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:33:45  -2.78   +inf  -537.236247    4             
iter:   2  18:34:42  -3.82  -2.77  -537.142206    4             
iter:   3  18:35:40  -4.16  -2.89  -537.125787    3             
iter:   4  18:36:37  -4.24  -2.97  -537.097433    3             
iter:   5  18:37:35  -4.33  -3.21  -537.087124    3             
iter:   6  18:38:32  -4.93  -3.33  -537.084526    3             
iter:   7  18:39:29  -4.70  -3.46  -537.085277    3             
iter:   8  18:40:27  -5.48  -3.60  -537.085165    2             
iter:   9  18:41:24  -5.17  -3.65  -537.082467    2             
iter:  10  18:42:21  -6.10  -3.95  -537.082456    2             
iter:  11  18:43:19  -6.19  -4.07  -537.082189    3             
iter:  12  18:44:16  -6.62  -4.14  -537.082204    2             
iter:  13  18:45:14  -6.91  -4.31  -537.082130    2             
iter:  14  18:46:11  -6.96  -4.31  -537.082187    2             
iter:  15  18:47:08  -7.18  -4.56  -537.082218    2             
iter:  16  18:48:06  -7.38  -4.73  -537.082238    2             
iter:  17  18:49:03  -8.04  -4.90  -537.082228    2             

Converged after 17 iterations.

Dipole moment: (93.501506, -28.026527, 0.971169) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.523149
Potential:     +923.856375
External:        +0.000000
XC:            -249.753697
Entropy (-ST):   -1.071281
Local:          +21.873885
--------------------------
Free energy:   -537.617868
Extrapolated:  -537.082228

Fermi level: -1.93135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.01925    0.35331
  0   592     -2.00821    0.34162
  0   593     -1.91154    0.22533
  0   594     -1.89308    0.20274

  1   591     -2.07863    0.40675
  1   592     -2.01123    0.34486
  1   593     -1.98540    0.31597
  1   594     -1.97369    0.30215


No gap

Forces in eV/Ang:
  0 Cu   -0.00138    0.00004    0.03486
  1 Cu    0.00155    0.00392    0.04493
  2 Cu    0.00257   -0.00044    0.04344
  3 Cu    0.00132    0.00091    0.04522
  4 Cu    0.00172   -0.01434   -0.04213
  5 Cu    0.00968   -0.00689   -0.02790
  6 Cu   -0.00244   -0.01216   -0.03357
  7 Cu   -0.01379   -0.01439   -0.02494
  8 Cu   -0.01076   -0.00001    0.00508
  9 Cu   -0.00049    0.00851    0.01367
 10 Cu   -0.01046   -0.01499   -0.00833
 11 Cu   -0.01073    0.01536    0.01121
 12 Cu    0.00935    0.02704   -0.01514
 13 Cu   -0.00562   -0.00324   -0.02779
 14 Cu    0.00275    0.00187   -0.00950
 15 Cu   -0.00778    0.00527   -0.01624
 16 Cu   -0.00106    0.00023    0.04387
 17 Cu   -0.00139    0.00113    0.03442
 18 Cu    0.00303    0.00034    0.03635
 19 Cu    0.00030   -0.00083    0.03789
 20 Cu   -0.01302   -0.01354   -0.05163
 21 Cu   -0.01413   -0.02019   -0.04021
 22 Cu    0.00617   -0.00766   -0.03642
 23 Cu   -0.00878   -0.00015    0.03220
 24 Cu   -0.01263   -0.00388    0.01787
 25 Cu    0.00968    0.01356    0.06349
 26 Cu    0.00258   -0.02742    0.04016
 27 Cu   -0.00412   -0.00415   -0.00485
 28 Cu    0.00963   -0.00847   -0.03963
 29 Cu    0.00870   -0.00980   -0.04177
 30 Cu    0.00159    0.00085    0.04347
 31 Cu   -0.00027    0.00157    0.03506
 32 Cu   -0.01269    0.00216   -0.06767
 33 Cu   -0.01076   -0.00826   -0.04640
 34 Cu    0.01039    0.00285    0.02362
 35 Cu    0.00641    0.01098    0.01668
 36 Cu    0.00367   -0.00069   -0.02043
 37 Cu   -0.00023    0.00835    0.00180
 38 Cu   -0.00014    0.00149    0.04332
 39 Cu    0.00115    0.00240    0.04458
 40 Cu   -0.01045   -0.00786   -0.04650
 41 Cu    0.00732   -0.00944   -0.04041
 42 Cu    0.00516   -0.01151   -0.03639
 43 Cu   -0.00782    0.00873    0.01321
 44 Cu   -0.00405    0.00298    0.02246
 45 Cu   -0.00204    0.00142   -0.00216
 46 Cu   -0.00754    0.00152   -0.02373
 47 Cu   -0.00091    0.00105   -0.02106
 48 H    -0.04280    0.04948   -0.00755
 49 H     0.00718    0.01263    0.14591
 50 H     0.03323    0.00503   -0.01112
 51 H    -0.27077    0.02101    0.04139
 52 H     0.00190    0.03067    0.04116
 53 H     0.03561    0.00124   -0.03790
 54 H     0.01334   -0.00592   -0.30927
 55 H     0.02047    0.09594   -0.02391
 56 H    -0.02615    0.02047   -0.02304
 57 H     0.09481   -0.12095   -0.04662
 58 H     0.13001   -0.00696    0.10968
 59 H    -0.14920   -0.04114    0.15365
 60 H    -0.28092    0.01089    0.04991
 61 H     0.02093    0.00364   -0.01426
 62 H    -0.03519   -0.07308   -0.02179
 63 H     0.00671   -0.02628   -0.37609
 64 H    -0.01122   -0.02922   -0.07376
 65 H     0.03782   -0.11766    0.01271
 66 O     0.04580    0.00891   -0.16659
 67 O     0.33347   -0.02107   -0.11439
 68 O     0.01889    0.09919    0.39619
 69 O    -0.04724   -0.14375    0.04900
 70 O     0.11509   -0.09621   -0.30845
 71 O     0.33473   -0.04991   -0.00731
 72 O    -0.13257   -0.01785    0.36004
 73 O     0.15372    0.20238    0.10520
 74 Cu   -0.00045    0.00171    0.03877
 75 Cu    0.00084    0.00235    0.04589
 76 Cu    0.00175    0.00245    0.04221
 77 Cu    0.00056   -0.00032    0.04225
 78 Cu   -0.00396   -0.00672   -0.02572
 79 Cu    0.01525   -0.00529   -0.05538
 80 Cu   -0.00070   -0.02569   -0.03391
 81 Cu   -0.00008   -0.01579   -0.01651
 82 Cu   -0.00337    0.00861    0.01628
 83 Cu    0.00961    0.01228   -0.00517
 84 Cu    0.00345    0.00031    0.00264
 85 Cu   -0.00607    0.00309    0.01364
 86 Cu    0.00179   -0.00624   -0.02372
 87 Cu    0.00958    0.01464   -0.02289
 88 Cu   -0.00228    0.01177    0.01305
 89 Cu   -0.00556    0.00779   -0.00607
 90 Cu   -0.00120    0.00000    0.04630
 91 Cu   -0.00064    0.00185    0.03787
 92 Cu    0.00196    0.00254    0.03699
 93 Cu    0.00070   -0.00120    0.04486
 94 Cu   -0.00926   -0.02057   -0.02194
 95 Cu   -0.00355   -0.01135   -0.01517
 96 Cu   -0.01320   -0.00478   -0.02724
 97 Cu    0.00335   -0.01045   -0.00303
 98 Cu    0.00025    0.00824   -0.00456
 99 Cu    0.01752   -0.00069    0.00130
100 Cu    0.00239   -0.00675    0.00300
101 Cu    0.01471    0.00436   -0.00445
102 Cu    0.01854    0.00355    0.00378
103 Cu   -0.00259   -0.00190   -0.02321
104 Cu   -0.00009   -0.00017    0.04478
105 Cu   -0.00094    0.00331    0.03777
106 Cu   -0.01055   -0.00434   -0.02793
107 Cu   -0.00260    0.00314   -0.05221
108 Cu    0.01040    0.00159   -0.00110
109 Cu    0.00389   -0.00736   -0.00035
110 Cu   -0.00292    0.02172   -0.02754
111 Cu    0.01028    0.00334   -0.00254
112 Cu    0.00100    0.00102    0.03965
113 Cu    0.00254    0.00003    0.04337
114 Cu   -0.00470   -0.02232   -0.05001
115 Cu    0.01088   -0.01032   -0.03778
116 Cu    0.00567   -0.01359   -0.02272
117 Cu   -0.01114    0.00279    0.00386
118 Cu    0.01375   -0.00406    0.01983
119 Cu   -0.01074   -0.00882   -0.01569
120 Cu   -0.01416   -0.01320   -0.02289
121 Cu   -0.01252   -0.01803   -0.03011
122 H    -0.04446   -0.00505    0.01907
123 H     0.02523   -0.01846    0.13551
124 H    -0.02633    0.01271   -0.01374
125 H     0.23715   -0.01057    0.01627
126 H    -0.00309    0.05113    0.12916
127 H     0.01940   -0.03815   -0.00332
128 H     0.07822    0.13802    0.06059
129 H    -0.00739    0.07807    0.02526
130 H     0.02141   -0.02128    0.00300
131 H     0.03653   -0.05196   -0.06796
132 H     0.00497   -0.04480    0.01392
133 H    -0.11565    0.01045   -0.02484
134 H    -0.04157    0.00971   -0.02731
135 H    -0.06761    0.02833    0.01218
136 H    -0.01936    0.01474    0.08609
137 H     0.03752    0.00322   -0.01365
138 H     0.08520   -0.09349    0.08485
139 O     0.01782    0.00769   -0.09287
140 O    -0.25468   -0.08679   -0.12627
141 O     0.11852   -0.01299   -0.11657
142 O    -0.09049   -0.21552   -0.05327
143 O    -0.13121    0.23590    0.08483
144 O     0.18613   -0.00685    0.05052
145 O    -0.12551    0.02824    0.00908
146 O    -0.12766    0.12446   -0.06396

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160348    1.463231   14.189525    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441429    3.684475   14.188279    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729418    1.468654   14.196617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015116    3.685816   14.193864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290119    4.410910   16.306429    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011567    2.191618   16.312741    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719866    4.415754   16.278127    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436437    2.185653   16.306873    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728315    5.918763   14.193187    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016230    8.140561   14.195224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293589    5.911523   14.188586    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580852    8.149336   14.182672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578999    6.646765   16.258183    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291456    8.868462   16.311321    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008964    6.643037   16.307107    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295208    1.461648   14.192590    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582152    3.692543   14.191261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150684    4.413594   16.283134    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582703    2.187523   16.274842    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159550    5.914602   14.188760    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442044    8.137174   14.187898    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720811    8.868872   16.278097    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435418    6.637976   16.305857    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150280    8.865411   16.282734    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337131    1.731224   19.670289    ( 0.0000,  0.0000,  0.0000)
  49 H      7.393933    2.639529   18.550892    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137032    2.390867   20.102000    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036324    4.542599   19.668726    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178856    4.450938   18.570969    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772984    4.013167   19.695422    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367062    4.888785   18.535295    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696856    1.449375   20.075820    ( 0.0000,  0.0000,  0.0000)
  56 H      4.628353    3.165931   20.092362    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359130    6.183009   19.674639    ( 0.0000,  0.0000,  0.0000)
  58 H      7.442280    7.027576   18.588314    ( 0.0000,  0.0000,  0.0000)
  59 H      6.747159    6.905364   20.016953    ( 0.0000,  0.0000,  0.0000)
  60 H      3.046240    9.112504   19.653448    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202017    9.005653   18.573718    ( 0.0000,  0.0000,  0.0000)
  62 H      0.797251    8.463811   19.708149    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352229    9.342628   18.531021    ( 0.0000,  0.0000,  0.0000)
  64 H      4.788925    5.958465   20.262023    ( 0.0000,  0.0000,  0.0000)
  65 H      4.722584    7.540983   20.274151    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511724    2.586094   19.555923    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038910    4.446928   19.572584    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324381    0.406423   19.545571    ( 0.0000,  0.0000,  0.0000)
  69 O      5.142244    2.321271   20.465395    ( 0.0000,  0.0000,  0.0000)
  70 O      7.674455    7.007231   19.567969    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052357    9.056131   19.571235    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327319    4.846489   19.549318    ( 0.0000,  0.0000,  0.0000)
  73 O      5.240630    6.765681   20.636206    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873885    1.465856   14.183430    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154854    3.686841   14.193511    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444339    1.466638   14.196195    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732971    3.683891   14.194538    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006481    4.410591   16.325073    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.724302    2.188840   16.321284    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443121    4.415885   16.266973    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151704    2.185326   16.299994    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445054    5.920802   14.195369    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729704    8.138413   14.199969    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007832    5.910155   14.200393    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290771    8.141742   14.192164    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291818    6.639659   16.289519    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003447    8.862261   16.325527    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725439    6.643055   16.320734    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008391    1.457461   14.201146    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291508    3.689473   14.192289    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864298    4.414142   16.287891    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292482    2.187325   16.289957    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875655    5.915849   14.191470    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.157133    8.142735   14.184007    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438075    8.871496   16.287814    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155886    6.649647   16.290315    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865641    8.871290   16.273083    ( 0.0000,  0.0000,  0.0000)
 122 H      8.091562    1.751921   19.671499    ( 0.0000,  0.0000,  0.0000)
 123 H     15.053653    2.622955   18.547103    ( 0.0000,  0.0000,  0.0000)
 124 H     13.804745    2.389019   20.078471    ( 0.0000,  0.0000,  0.0000)
 125 H     10.670988    4.619966   19.636344    ( 0.0000,  0.0000,  0.0000)
 126 H     11.896538    4.486742   18.545146    ( 0.0000,  0.0000,  0.0000)
 127 H      8.631156    4.017330   19.735422    ( 0.0000,  0.0000,  0.0000)
 128 H     12.366438    1.472090   20.064064    ( 0.0000,  0.0000,  0.0000)
 129 H     12.293853    3.190165   20.057703    ( 0.0000,  0.0000,  0.0000)
 130 H      8.691191    5.620854   19.703826    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073914    7.078462   18.553770    ( 0.0000,  0.0000,  0.0000)
 132 H     13.832177    6.805902   20.073545    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720767    9.015273   19.658747    ( 0.0000,  0.0000,  0.0000)
 134 H     11.882372    8.923823   18.556361    ( 0.0000,  0.0000,  0.0000)
 135 H      8.525540    8.429277   19.690148    ( 0.0000,  0.0000,  0.0000)
 136 H      9.094531    9.343254   18.535977    ( 0.0000,  0.0000,  0.0000)
 137 H     12.385818    5.857139   20.055773    ( 0.0000,  0.0000,  0.0000)
 138 H     12.320897    7.567376   20.082112    ( 0.0000,  0.0000,  0.0000)
 139 O     15.174516    2.569826   19.559513    ( 0.0000,  0.0000,  0.0000)
 140 O     11.737249    4.506875   19.544204    ( 0.0000,  0.0000,  0.0000)
 141 O      9.071015    0.387422   19.549973    ( 0.0000,  0.0000,  0.0000)
 142 O     12.799228    2.335511   20.438769    ( 0.0000,  0.0000,  0.0000)
 143 O     15.195064    7.019032   19.564100    ( 0.0000,  0.0000,  0.0000)
 144 O     11.744061    8.936691   19.565704    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248129    4.792331   19.858849    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830541    6.728470   20.442806    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:39  -3.14   +inf  -537.154250    4             
iter:   2  18:51:36  -4.22  -2.97  -537.120506    3             
iter:   3  18:52:33  -4.58  -3.08  -537.112478    3             
iter:   4  18:53:31  -4.64  -3.16  -537.102249    3             
iter:   5  18:54:28  -4.79  -3.39  -537.098449    3             
iter:   6  18:55:25  -5.40  -3.55  -537.097995    2             
iter:   7  18:56:23  -5.37  -3.61  -537.096637    3             
iter:   8  18:57:20  -5.53  -3.82  -537.096535    2             
iter:   9  18:58:17  -5.53  -3.87  -537.096213    2             
iter:  10  18:59:15  -6.82  -4.16  -537.096094    2             
iter:  11  19:00:12  -6.56  -4.23  -537.096302    2             
iter:  12  19:01:09  -6.85  -4.24  -537.096139    2             
iter:  13  19:02:07  -7.10  -4.45  -537.096177    2             
iter:  14  19:03:04  -7.54  -4.50  -537.096133    2             

Converged after 14 iterations.

Dipole moment: (93.516005, -27.769250, 0.960187) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.745146
Potential:     +923.196840
External:        +0.000000
XC:            -249.876011
Entropy (-ST):   -1.070868
Local:          +21.863618
--------------------------
Free energy:   -537.631567
Extrapolated:  -537.096133

Fermi level: -1.93497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02357    0.35404
  0   592     -2.01093    0.34064
  0   593     -1.91389    0.22375
  0   594     -1.89814    0.20449

  1   591     -2.08169    0.40632
  1   592     -2.01582    0.34590
  1   593     -1.98957    0.31661
  1   594     -1.97575    0.30029


No gap

Forces in eV/Ang:
  0 Cu   -0.00219   -0.00037    0.03575
  1 Cu    0.00107    0.00401    0.04677
  2 Cu    0.00200   -0.00067    0.04317
  3 Cu    0.00040    0.00114    0.04578
  4 Cu    0.00137   -0.01383   -0.04967
  5 Cu    0.00747   -0.01011   -0.03659
  6 Cu   -0.00281   -0.01420   -0.03654
  7 Cu   -0.01106   -0.01349   -0.03194
  8 Cu   -0.00411    0.00200    0.00553
  9 Cu    0.00157    0.00576    0.00869
 10 Cu   -0.00274   -0.00700    0.00061
 11 Cu   -0.00463    0.00530    0.00724
 12 Cu    0.00209    0.01337   -0.00629
 13 Cu   -0.00575    0.00006   -0.00681
 14 Cu   -0.00058    0.00145   -0.00140
 15 Cu   -0.00343    0.00331   -0.00005
 16 Cu   -0.00204    0.00030    0.04580
 17 Cu   -0.00189    0.00155    0.03627
 18 Cu    0.00211    0.00067    0.03715
 19 Cu   -0.00061   -0.00087    0.03871
 20 Cu   -0.01219   -0.01492   -0.05108
 21 Cu   -0.01248   -0.01765   -0.03973
 22 Cu    0.00134   -0.00756   -0.03894
 23 Cu   -0.00186    0.00059    0.02068
 24 Cu   -0.00318   -0.00107    0.01283
 25 Cu    0.00531    0.00670    0.02944
 26 Cu    0.00205   -0.01028    0.01796
 27 Cu   -0.00478    0.00168   -0.00644
 28 Cu    0.00237   -0.00118   -0.01494
 29 Cu    0.00149   -0.00289   -0.01149
 30 Cu    0.00124    0.00082    0.04578
 31 Cu   -0.00057    0.00115    0.03792
 32 Cu   -0.01112    0.00067   -0.06328
 33 Cu   -0.01123   -0.01020   -0.05470
 34 Cu    0.00580    0.00195    0.01285
 35 Cu    0.00516    0.00399    0.01083
 36 Cu    0.00407    0.00231   -0.00214
 37 Cu    0.00044    0.00156   -0.00346
 38 Cu   -0.00056    0.00167    0.04290
 39 Cu    0.00049    0.00210    0.04470
 40 Cu   -0.01167   -0.00972   -0.05219
 41 Cu    0.00416   -0.00987   -0.04660
 42 Cu    0.00371   -0.01320   -0.04291
 43 Cu   -0.00264    0.00736    0.00979
 44 Cu    0.00066    0.00344    0.01389
 45 Cu   -0.00383    0.00219    0.00036
 46 Cu   -0.00469    0.00401   -0.00615
 47 Cu    0.00028    0.00157   -0.00330
 48 H    -0.01416    0.02508   -0.00890
 49 H     0.00002    0.00467    0.02889
 50 H    -0.00518   -0.00548    0.00091
 51 H    -0.09223    0.00694    0.01993
 52 H     0.01357    0.03060   -0.00114
 53 H     0.00795   -0.02367   -0.00750
 54 H     0.00897   -0.00547   -0.05422
 55 H     0.01910    0.06189    0.00088
 56 H     0.00855   -0.01849    0.01068
 57 H     0.01499   -0.01311   -0.02404
 58 H     0.08075   -0.00749    0.08856
 59 H    -0.03616   -0.00890    0.05597
 60 H    -0.11179    0.00477    0.02181
 61 H     0.01918   -0.00826   -0.02873
 62 H    -0.01495   -0.03175   -0.00622
 63 H     0.00685   -0.01175   -0.06859
 64 H     0.00068   -0.01968   -0.04319
 65 H     0.02065   -0.02861   -0.00580
 66 O     0.02263    0.01655   -0.03654
 67 O     0.11587   -0.00036   -0.02570
 68 O    -0.00114    0.04497    0.07706
 69 O    -0.02727   -0.03579   -0.01629
 70 O     0.04143   -0.04555   -0.15339
 71 O     0.13615   -0.03011    0.02106
 72 O    -0.05685    0.02230    0.06519
 73 O     0.08733    0.08477    0.05948
 74 Cu    0.00049    0.00205    0.04052
 75 Cu    0.00172    0.00221    0.04668
 76 Cu    0.00205    0.00261    0.04465
 77 Cu    0.00140   -0.00086    0.04456
 78 Cu   -0.00231   -0.00856   -0.02863
 79 Cu    0.01363   -0.00544   -0.05314
 80 Cu   -0.00348   -0.02663   -0.03795
 81 Cu   -0.00110   -0.01590   -0.02059
 82 Cu   -0.00187    0.00428    0.00515
 83 Cu    0.00289    0.00361   -0.00283
 84 Cu    0.00149    0.00072    0.00108
 85 Cu   -0.00443    0.00033    0.00394
 86 Cu    0.00229   -0.00365   -0.00356
 87 Cu    0.00766    0.00724   -0.00482
 88 Cu    0.00150    0.00540   -0.00016
 89 Cu   -0.00077    0.00098   -0.00424
 90 Cu   -0.00024   -0.00004    0.04638
 91 Cu   -0.00045    0.00154    0.03777
 92 Cu    0.00336    0.00219    0.03825
 93 Cu    0.00211   -0.00100    0.04530
 94 Cu   -0.00963   -0.02150   -0.02943
 95 Cu   -0.00306   -0.01411   -0.01948
 96 Cu   -0.01306   -0.00766   -0.03640
 97 Cu    0.00185   -0.00298   -0.00459
 98 Cu   -0.00266    0.00650   -0.00115
 99 Cu    0.00699    0.00176    0.00171
100 Cu    0.00110   -0.00102    0.00323
101 Cu    0.01024    0.00724    0.00178
102 Cu    0.01197    0.00259    0.00737
103 Cu    0.00277    0.00319   -0.00319
104 Cu    0.00044   -0.00027    0.04490
105 Cu   -0.00088    0.00345    0.03788
106 Cu   -0.01289   -0.00677   -0.03451
107 Cu   -0.00237   -0.00004   -0.05202
108 Cu    0.00380    0.00063   -0.00045
109 Cu    0.00199   -0.00104    0.00016
110 Cu   -0.00056    0.01054    0.00309
111 Cu    0.00584    0.00037    0.00482
112 Cu    0.00096    0.00078    0.04169
113 Cu    0.00307    0.00062    0.04485
114 Cu   -0.00422   -0.01877   -0.05389
115 Cu    0.01101   -0.01065   -0.04077
116 Cu    0.00664   -0.01432   -0.03005
117 Cu   -0.00520   -0.00032    0.00256
118 Cu    0.00627    0.00222    0.00902
119 Cu   -0.00127   -0.00066   -0.00890
120 Cu   -0.00383   -0.00209   -0.01127
121 Cu   -0.00496   -0.00458   -0.01797
122 H    -0.02179   -0.01314    0.00246
123 H     0.00914   -0.00945    0.05545
124 H    -0.00613    0.00103   -0.00753
125 H     0.01575    0.00595   -0.01209
126 H    -0.01643    0.02285   -0.04483
127 H    -0.00700   -0.04279    0.01388
128 H     0.01686    0.02159    0.00572
129 H    -0.01358    0.02605    0.00749
130 H    -0.00371    0.03275    0.01514
131 H     0.02130   -0.02101    0.01109
132 H     0.00306   -0.00991    0.00825
133 H    -0.00985    0.00464   -0.01967
134 H    -0.01394    0.00323    0.00424
135 H    -0.03061    0.01714   -0.00074
136 H    -0.00282    0.01019    0.04954
137 H     0.01372    0.01888   -0.00583
138 H     0.02254   -0.01520    0.02077
139 O     0.00339   -0.00374   -0.03040
140 O     0.00747   -0.05952    0.07423
141 O     0.06104   -0.00971   -0.05529
142 O    -0.03235   -0.04661   -0.00082
143 O    -0.03510    0.05104   -0.00222
144 O     0.03741    0.00188    0.00833
145 O    -0.03270   -0.02195   -0.01348
146 O    -0.02218    0.01314   -0.01360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161205    1.464745   14.190890    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442519    3.685938   14.189864    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730469    1.469457   14.198995    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015695    3.686210   14.195908    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290752    4.412733   16.308493    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012279    2.193317   16.316715    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720714    4.417521   16.280828    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437194    2.187333   16.309535    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729915    5.919666   14.195672    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017626    8.141011   14.198036    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294427    5.912328   14.190203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581156    8.150483   14.184420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579073    6.648672   16.258229    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291839    8.870371   16.315031    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010009    6.644344   16.311553    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295488    1.462276   14.194449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582797    3.693191   14.192925    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151449    4.415419   16.284529    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583438    2.188519   16.275411    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160532    5.916428   14.190142    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443589    8.138493   14.189315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721625    8.870450   16.280429    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436390    6.639810   16.307989    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151091    8.866877   16.284035    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336614    1.733187   19.668571    ( 0.0000,  0.0000,  0.0000)
  49 H      7.396221    2.642170   18.553023    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136135    2.392787   20.100649    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034201    4.547362   19.672390    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185651    4.465859   18.578566    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776008    4.012541   19.696486    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370073    4.887864   18.533766    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697710    1.456558   20.081390    ( 0.0000,  0.0000,  0.0000)
  56 H      4.630078    3.168809   20.096870    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359689    6.181410   19.673889    ( 0.0000,  0.0000,  0.0000)
  58 H      7.460478    7.018132   18.594071    ( 0.0000,  0.0000,  0.0000)
  59 H      6.761120    6.907155   20.023012    ( 0.0000,  0.0000,  0.0000)
  60 H      3.045959    9.111616   19.655511    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209404    9.001147   18.579251    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798787    8.462260   19.709443    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354309    9.343559   18.531462    ( 0.0000,  0.0000,  0.0000)
  64 H      4.795970    5.965810   20.272669    ( 0.0000,  0.0000,  0.0000)
  65 H      4.739480    7.544027   20.283251    ( 0.0000,  0.0000,  0.0000)
  66 O      7.513586    2.587212   19.552674    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042316    4.454267   19.578079    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324411    0.406913   19.551644    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143931    2.324754   20.464509    ( 0.0000,  0.0000,  0.0000)
  70 O      7.689935    7.003202   19.573752    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057257    9.054962   19.575628    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324661    4.845838   19.553818    ( 0.0000,  0.0000,  0.0000)
  73 O      5.261334    6.768686   20.638088    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873975    1.466548   14.183804    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154344    3.687205   14.194243    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444632    1.467512   14.197114    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732927    3.684605   14.194997    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006546    4.411767   16.327367    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725129    2.190695   16.323674    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443539    4.417137   16.265987    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152513    2.186498   16.301334    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444780    5.922144   14.196148    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729189    8.139594   14.200969    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007564    5.911581   14.201757    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291444    8.143252   14.192901    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292663    6.641743   16.290246    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004261    8.863708   16.327035    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725963    6.644782   16.323965    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008576    1.458511   14.201902    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291887    3.691189   14.193264    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864749    4.415536   16.292308    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292846    2.188694   16.291056    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875770    5.916235   14.193471    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.156922    8.144058   14.185377    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439028    8.873329   16.289301    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156517    6.651627   16.292696    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866318    8.873272   16.274474    ( 0.0000,  0.0000,  0.0000)
 122 H      8.090316    1.751800   19.670792    ( 0.0000,  0.0000,  0.0000)
 123 H     15.050200    2.621759   18.550640    ( 0.0000,  0.0000,  0.0000)
 124 H     13.798985    2.387785   20.082026    ( 0.0000,  0.0000,  0.0000)
 125 H     10.666884    4.617266   19.639594    ( 0.0000,  0.0000,  0.0000)
 126 H     11.890210    4.487970   18.542843    ( 0.0000,  0.0000,  0.0000)
 127 H      8.631510    4.007186   19.750435    ( 0.0000,  0.0000,  0.0000)
 128 H     12.363453    1.473411   20.063338    ( 0.0000,  0.0000,  0.0000)
 129 H     12.289028    3.195113   20.051345    ( 0.0000,  0.0000,  0.0000)
 130 H      8.703439    5.616598   19.723945    ( 0.0000,  0.0000,  0.0000)
 131 H     15.076153    7.078976   18.556128    ( 0.0000,  0.0000,  0.0000)
 132 H     13.833672    6.807356   20.074391    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721235    9.018148   19.655228    ( 0.0000,  0.0000,  0.0000)
 134 H     11.884842    8.922828   18.556877    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534287    8.431592   19.689052    ( 0.0000,  0.0000,  0.0000)
 136 H      9.099911    9.347196   18.538423    ( 0.0000,  0.0000,  0.0000)
 137 H     12.387874    5.857348   20.055031    ( 0.0000,  0.0000,  0.0000)
 138 H     12.322787    7.565271   20.081975    ( 0.0000,  0.0000,  0.0000)
 139 O     15.174797    2.567936   19.559490    ( 0.0000,  0.0000,  0.0000)
 140 O     11.741025    4.504465   19.547191    ( 0.0000,  0.0000,  0.0000)
 141 O      9.075316    0.386933   19.549025    ( 0.0000,  0.0000,  0.0000)
 142 O     12.791475    2.330079   20.438201    ( 0.0000,  0.0000,  0.0000)
 143 O     15.195231    7.019738   19.566150    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745744    8.936621   19.564721    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253714    4.778957   19.873528    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830884    6.733063   20.442643    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:04:40  -3.46   +inf  -537.131096    3             
iter:   2  19:05:37  -4.47  -3.08  -537.110855    3             
iter:   3  19:06:35  -4.96  -3.22  -537.107744    3             
iter:   4  19:07:32  -4.97  -3.31  -537.102489    3             
iter:   5  19:08:30  -5.15  -3.52  -537.099579    2             
iter:   6  19:09:27  -5.43  -3.64  -537.098667    3             
iter:   7  19:10:24  -6.22  -3.78  -537.098449    2             
iter:   8  19:11:22  -5.60  -3.88  -537.098667    2             
iter:   9  19:12:19  -6.54  -4.06  -537.098329    2             
iter:  10  19:13:16  -6.82  -4.17  -537.098422    2             
iter:  11  19:14:14  -6.34  -4.19  -537.098262    2             
iter:  12  19:15:11  -7.14  -4.43  -537.098234    2             
iter:  13  19:16:09  -7.94  -4.59  -537.098231    2             

Converged after 13 iterations.

Dipole moment: (93.411015, -27.991288, 0.969532) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.183860
Potential:     +923.485340
External:        +0.000000
XC:            -249.759076
Entropy (-ST):   -1.071187
Local:          +21.894958
--------------------------
Free energy:   -537.633825
Extrapolated:  -537.098231

Fermi level: -1.93206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02058    0.35395
  0   592     -2.00834    0.34098
  0   593     -1.91193    0.22493
  0   594     -1.89420    0.20323

  1   591     -2.07885    0.40637
  1   592     -2.01255    0.34551
  1   593     -1.98626    0.31614
  1   594     -1.97394    0.30159


No gap

Forces in eV/Ang:
  0 Cu   -0.00138   -0.00056    0.03566
  1 Cu    0.00179    0.00410    0.04585
  2 Cu    0.00241   -0.00074    0.04407
  3 Cu    0.00114    0.00110    0.04617
  4 Cu    0.00184   -0.01330   -0.04266
  5 Cu    0.00825   -0.00916   -0.02956
  6 Cu   -0.00295   -0.01253   -0.03100
  7 Cu   -0.01113   -0.01462   -0.02451
  8 Cu   -0.00430    0.00107    0.00057
  9 Cu   -0.00182    0.00368    0.00464
 10 Cu   -0.00725   -0.00638   -0.00657
 11 Cu   -0.00581    0.00843    0.00187
 12 Cu    0.00294    0.01017   -0.01232
 13 Cu   -0.00183    0.00052   -0.01980
 14 Cu   -0.00003    0.00064   -0.00873
 15 Cu   -0.00649    0.00356   -0.01457
 16 Cu   -0.00128    0.00073    0.04497
 17 Cu   -0.00176    0.00130    0.03541
 18 Cu    0.00313    0.00068    0.03728
 19 Cu    0.00053   -0.00097    0.03898
 20 Cu   -0.01211   -0.01499   -0.04472
 21 Cu   -0.01176   -0.01656   -0.03248
 22 Cu    0.00124   -0.00613   -0.03406
 23 Cu   -0.00635    0.00102    0.01332
 24 Cu   -0.00843   -0.00268    0.00483
 25 Cu    0.00103    0.00498    0.02289
 26 Cu    0.00068   -0.01463    0.00882
 27 Cu   -0.00153   -0.00170   -0.00490
 28 Cu    0.00309   -0.00218   -0.02486
 29 Cu   -0.00041   -0.00463   -0.02696
 30 Cu    0.00182    0.00038    0.04482
 31 Cu   -0.00052    0.00145    0.03596
 32 Cu   -0.01232   -0.00046   -0.06081
 33 Cu   -0.00977   -0.00862   -0.04813
 34 Cu    0.00295    0.00160    0.00575
 35 Cu    0.00335    0.00860    0.00635
 36 Cu    0.00086    0.00305   -0.00450
 37 Cu   -0.00065    0.00551   -0.00681
 38 Cu   -0.00004    0.00164    0.04379
 39 Cu    0.00126    0.00229    0.04564
 40 Cu   -0.00960   -0.00833   -0.04663
 41 Cu    0.00625   -0.01047   -0.03822
 42 Cu    0.00563   -0.01111   -0.03473
 43 Cu   -0.00356    0.00406    0.00332
 44 Cu   -0.00349    0.00053    0.00890
 45 Cu   -0.00213    0.00065   -0.00872
 46 Cu   -0.00449   -0.00095   -0.01682
 47 Cu   -0.00034    0.00440   -0.00526
 48 H     0.03746   -0.06734    0.01416
 49 H    -0.01314    0.01506   -0.15826
 50 H     0.03358    0.00206   -0.01958
 51 H     0.07934   -0.00214    0.00060
 52 H     0.01877    0.03901   -0.04503
 53 H    -0.07103   -0.12863    0.01443
 54 H    -0.00406   -0.01527    0.13631
 55 H    -0.02139   -0.04156   -0.05273
 56 H    -0.01475    0.03890   -0.02238
 57 H    -0.01571    0.02136   -0.00875
 58 H     0.08414   -0.02157    0.07457
 59 H    -0.01106   -0.02332    0.03059
 60 H     0.05464   -0.01185    0.00651
 61 H     0.02033   -0.01130   -0.03749
 62 H    -0.01470   -0.02509    0.00729
 63 H     0.00558   -0.01321    0.11567
 64 H     0.02331   -0.05420   -0.04328
 65 H     0.02865    0.01602   -0.00630
 66 O     0.02410   -0.00413    0.19110
 67 O    -0.09317    0.00321    0.04714
 68 O     0.03013    0.02723   -0.14749
 69 O     0.00562    0.01168    0.09296
 70 O     0.00010   -0.03922   -0.12429
 71 O    -0.06809   -0.01723    0.05338
 72 O     0.06617    0.14552   -0.17621
 73 O     0.14275    0.07571    0.06801
 74 Cu   -0.00042    0.00155    0.03927
 75 Cu    0.00096    0.00240    0.04616
 76 Cu    0.00155    0.00201    0.04314
 77 Cu    0.00059   -0.00045    0.04280
 78 Cu   -0.00256   -0.00729   -0.02716
 79 Cu    0.01346   -0.00591   -0.05246
 80 Cu   -0.00211   -0.02534   -0.03476
 81 Cu   -0.00033   -0.01553   -0.01870
 82 Cu   -0.00109    0.00510    0.00152
 83 Cu    0.00504    0.00971   -0.00260
 84 Cu    0.00240    0.00333   -0.00231
 85 Cu   -0.00132    0.00386    0.00473
 86 Cu    0.00498   -0.00100   -0.01903
 87 Cu    0.00748    0.00607   -0.01750
 88 Cu    0.00099    0.00849   -0.00112
 89 Cu   -0.00348    0.00355   -0.00976
 90 Cu   -0.00098    0.00000    0.04657
 91 Cu   -0.00046    0.00182    0.03857
 92 Cu    0.00212    0.00264    0.03740
 93 Cu    0.00088   -0.00102    0.04496
 94 Cu   -0.00913   -0.02094   -0.02466
 95 Cu   -0.00277   -0.01254   -0.01570
 96 Cu   -0.01203   -0.00561   -0.03003
 97 Cu    0.00346   -0.00590   -0.00421
 98 Cu    0.00384    0.00157   -0.00327
 99 Cu    0.00897   -0.00129    0.00083
100 Cu    0.00144   -0.00359   -0.00085
101 Cu    0.00624   -0.00017   -0.00408
102 Cu    0.00993    0.00223   -0.00126
103 Cu    0.00158   -0.00054   -0.01935
104 Cu    0.00004   -0.00040    0.04497
105 Cu   -0.00086    0.00338    0.03824
106 Cu   -0.01091   -0.00563   -0.02995
107 Cu   -0.00358    0.00165   -0.05169
108 Cu    0.00704    0.00168   -0.00133
109 Cu    0.00261   -0.00238    0.00006
110 Cu   -0.00090    0.01076   -0.01476
111 Cu    0.00667    0.00297   -0.00789
112 Cu    0.00069    0.00136    0.03985
113 Cu    0.00224    0.00029    0.04365
114 Cu   -0.00530   -0.01946   -0.04841
115 Cu    0.00993   -0.01028   -0.03840
116 Cu    0.00524   -0.01259   -0.02642
117 Cu   -0.00253   -0.00028   -0.00306
118 Cu    0.00704   -0.00559    0.00294
119 Cu   -0.00428   -0.00400   -0.01320
120 Cu   -0.00445   -0.00596   -0.02203
121 Cu   -0.00518   -0.00802   -0.02128
122 H    -0.01148   -0.01525   -0.00905
123 H    -0.00233   -0.00355   -0.02536
124 H    -0.06320   -0.03669    0.01611
125 H     0.09200   -0.02920    0.03153
126 H    -0.00093    0.01744    0.06164
127 H     0.00059   -0.02930    0.00798
128 H    -0.06519   -0.15546   -0.07803
129 H     0.02697   -0.08047    0.06015
130 H     0.03233   -0.06955    0.02791
131 H     0.00934   -0.00776   -0.00444
132 H     0.00347    0.01072    0.00893
133 H     0.04078   -0.00742   -0.01438
134 H    -0.00209    0.00190   -0.02481
135 H    -0.09177   -0.10753    0.01297
136 H    -0.00313    0.00945   -0.05517
137 H     0.03975    0.08236    0.03179
138 H    -0.04895    0.11531   -0.03403
139 O    -0.06636    0.09976    0.05303
140 O    -0.11123   -0.03157   -0.06579
141 O     0.12296    0.14608    0.04489
142 O     0.06149    0.34757    0.01080
143 O     0.00812   -0.01143   -0.00148
144 O    -0.04209   -0.00620    0.02353
145 O    -0.05848    0.06052   -0.02271
146 O     0.03688   -0.23601    0.01621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160896    1.464199   14.190397    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442126    3.685410   14.189292    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730090    1.469168   14.198137    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015486    3.686068   14.195171    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290524    4.412075   16.307748    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012022    2.192704   16.315281    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720408    4.416884   16.279854    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436921    2.186727   16.308574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729338    5.919340   14.194776    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017123    8.140848   14.197022    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294124    5.912038   14.189620    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581047    8.150069   14.183789    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579046    6.647984   16.258213    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291701    8.869682   16.313692    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009632    6.643873   16.309949    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295387    1.462049   14.193779    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582565    3.692957   14.192325    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151173    4.414761   16.284026    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583173    2.188160   16.275206    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160177    5.915769   14.189643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443032    8.138017   14.188804    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721331    8.869881   16.279588    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436040    6.639149   16.307220    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150798    8.866348   16.283566    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336800    1.732479   19.669191    ( 0.0000,  0.0000,  0.0000)
  49 H      7.395396    2.641217   18.552254    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136458    2.392094   20.101136    ( 0.0000,  0.0000,  0.0000)
  51 H      3.034967    4.545644   19.671069    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183200    4.460477   18.575826    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774917    4.012767   19.696102    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368987    4.888196   18.534317    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697402    1.453967   20.079381    ( 0.0000,  0.0000,  0.0000)
  56 H      4.629455    3.167771   20.095244    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359487    6.181987   19.674159    ( 0.0000,  0.0000,  0.0000)
  58 H      7.453914    7.021539   18.591994    ( 0.0000,  0.0000,  0.0000)
  59 H      6.756085    6.906509   20.020826    ( 0.0000,  0.0000,  0.0000)
  60 H      3.046061    9.111936   19.654767    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206740    9.002772   18.577255    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798233    8.462819   19.708976    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353558    9.343223   18.531303    ( 0.0000,  0.0000,  0.0000)
  64 H      4.793429    5.963161   20.268829    ( 0.0000,  0.0000,  0.0000)
  65 H      4.733386    7.542929   20.279968    ( 0.0000,  0.0000,  0.0000)
  66 O      7.512915    2.586809   19.553846    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041088    4.451620   19.576097    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324400    0.406736   19.549454    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143322    2.323498   20.464829    ( 0.0000,  0.0000,  0.0000)
  70 O      7.684352    7.004655   19.571666    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055490    9.055384   19.574044    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325620    4.846073   19.552195    ( 0.0000,  0.0000,  0.0000)
  73 O      5.253866    6.767602   20.637409    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873942    1.466299   14.183669    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154528    3.687074   14.193979    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444527    1.467197   14.196783    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732943    3.684347   14.194832    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006523    4.411343   16.326539    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.724831    2.190026   16.322812    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443388    4.416686   16.266343    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152221    2.186075   16.300851    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444879    5.921660   14.195867    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729375    8.139168   14.200608    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007661    5.911067   14.201265    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291202    8.142707   14.192635    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292358    6.640991   16.289983    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003967    8.863187   16.326491    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725774    6.644159   16.322799    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008509    1.458132   14.201630    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291751    3.690570   14.192912    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864586    4.415033   16.290715    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292714    2.188200   16.290659    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875728    5.916096   14.192749    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.156998    8.143581   14.184883    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438684    8.872667   16.288764    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156289    6.650913   16.291837    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866074    8.872557   16.273972    ( 0.0000,  0.0000,  0.0000)
 122 H      8.090765    1.751844   19.671047    ( 0.0000,  0.0000,  0.0000)
 123 H     15.051446    2.622190   18.549364    ( 0.0000,  0.0000,  0.0000)
 124 H     13.801062    2.388230   20.080744    ( 0.0000,  0.0000,  0.0000)
 125 H     10.668365    4.618240   19.638422    ( 0.0000,  0.0000,  0.0000)
 126 H     11.892492    4.487527   18.543674    ( 0.0000,  0.0000,  0.0000)
 127 H      8.631383    4.010845   19.745020    ( 0.0000,  0.0000,  0.0000)
 128 H     12.364530    1.472935   20.063600    ( 0.0000,  0.0000,  0.0000)
 129 H     12.290768    3.193328   20.053639    ( 0.0000,  0.0000,  0.0000)
 130 H      8.699021    5.618133   19.716688    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075346    7.078790   18.555277    ( 0.0000,  0.0000,  0.0000)
 132 H     13.833133    6.806831   20.074086    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721066    9.017111   19.656497    ( 0.0000,  0.0000,  0.0000)
 134 H     11.883951    8.923187   18.556691    ( 0.0000,  0.0000,  0.0000)
 135 H      8.531132    8.430757   19.689448    ( 0.0000,  0.0000,  0.0000)
 136 H      9.097970    9.345774   18.537541    ( 0.0000,  0.0000,  0.0000)
 137 H     12.387133    5.857273   20.055299    ( 0.0000,  0.0000,  0.0000)
 138 H     12.322105    7.566030   20.082024    ( 0.0000,  0.0000,  0.0000)
 139 O     15.174696    2.568618   19.559498    ( 0.0000,  0.0000,  0.0000)
 140 O     11.739663    4.505334   19.546114    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073765    0.387109   19.549367    ( 0.0000,  0.0000,  0.0000)
 142 O     12.794272    2.332038   20.438406    ( 0.0000,  0.0000,  0.0000)
 143 O     15.195171    7.019484   19.565411    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745137    8.936646   19.565076    ( 0.0000,  0.0000,  0.0000)
 145 O      9.251700    4.783781   19.868234    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830760    6.731406   20.442702    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:17:44  -4.36   +inf  -537.103137    3             
iter:   2  19:18:41  -5.53  -3.59  -537.101376    3             
iter:   3  19:19:39  -5.87  -3.70  -537.100580    3             
iter:   4  19:20:36  -5.74  -3.77  -537.100111    3             
iter:   5  19:21:33  -5.98  -3.93  -537.099601    3             
iter:   6  19:22:31  -6.49  -4.11  -537.099601    2             
iter:   7  19:23:28  -6.99  -4.25  -537.099590    2             
iter:   8  19:24:25  -6.71  -4.35  -537.099560    2             
iter:   9  19:25:23  -7.60  -4.55  -537.099560    2             

Converged after 9 iterations.

Dipole moment: (93.450176, -27.912348, 0.963943) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.636964
Potential:     +923.960867
External:        +0.000000
XC:            -249.744456
Entropy (-ST):   -1.071013
Local:          +21.856500
--------------------------
Free energy:   -537.635066
Extrapolated:  -537.099560

Fermi level: -1.93323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02179    0.35399
  0   592     -2.00936    0.34082
  0   593     -1.91273    0.22447
  0   594     -1.89574    0.20369

  1   591     -2.08000    0.40636
  1   592     -2.01384    0.34565
  1   593     -1.98751    0.31624
  1   594     -1.97471    0.30113


No gap

Forces in eV/Ang:
  0 Cu   -0.00144    0.00015    0.03899
  1 Cu    0.00141    0.00379    0.04907
  2 Cu    0.00268   -0.00020    0.04766
  3 Cu    0.00136    0.00072    0.04975
  4 Cu    0.00107   -0.01333   -0.04447
  5 Cu    0.00747   -0.00940   -0.03127
  6 Cu   -0.00299   -0.01228   -0.03273
  7 Cu   -0.01165   -0.01428   -0.02729
  8 Cu   -0.00404    0.00210    0.00014
  9 Cu   -0.00067    0.00547    0.00475
 10 Cu   -0.00634   -0.00628   -0.00500
 11 Cu   -0.00483    0.00910    0.00392
 12 Cu    0.00340    0.01764   -0.00653
 13 Cu   -0.00595    0.00076   -0.01249
 14 Cu   -0.00033    0.00532   -0.00282
 15 Cu   -0.00439    0.00365   -0.00621
 16 Cu   -0.00115    0.00057    0.04863
 17 Cu   -0.00146    0.00130    0.03890
 18 Cu    0.00320    0.00002    0.04102
 19 Cu    0.00080   -0.00071    0.04257
 20 Cu   -0.01188   -0.01591   -0.04618
 21 Cu   -0.01159   -0.01671   -0.03387
 22 Cu    0.00131   -0.00626   -0.03455
 23 Cu   -0.00392    0.00089    0.01562
 24 Cu   -0.00553   -0.00360    0.00810
 25 Cu    0.00434    0.00596    0.02744
 26 Cu    0.00201   -0.01497    0.01435
 27 Cu   -0.00143   -0.00312   -0.00439
 28 Cu    0.00029   -0.00614   -0.02116
 29 Cu    0.00067   -0.00453   -0.01519
 30 Cu    0.00158    0.00052    0.04787
 31 Cu   -0.00068    0.00141    0.03922
 32 Cu   -0.01189   -0.00045   -0.06143
 33 Cu   -0.00998   -0.00923   -0.04901
 34 Cu    0.00519    0.00223    0.00858
 35 Cu    0.00485    0.00917    0.00937
 36 Cu    0.00428    0.00504   -0.00071
 37 Cu    0.00081    0.00776   -0.00236
 38 Cu   -0.00009    0.00120    0.04765
 39 Cu    0.00121    0.00274    0.04941
 40 Cu   -0.00988   -0.00848   -0.04706
 41 Cu    0.00523   -0.01032   -0.04041
 42 Cu    0.00485   -0.01203   -0.03593
 43 Cu   -0.00289    0.00559    0.00440
 44 Cu   -0.00208    0.00175    0.00910
 45 Cu   -0.00339   -0.00093   -0.00039
 46 Cu   -0.00274    0.00125   -0.00473
 47 Cu    0.00411    0.00172   -0.00336
 48 H     0.01977   -0.03626    0.00617
 49 H    -0.00968    0.00829   -0.08999
 50 H     0.02067   -0.00178   -0.01171
 51 H     0.01972   -0.00136    0.00559
 52 H     0.01449    0.02621   -0.03128
 53 H    -0.04326   -0.08826    0.00619
 54 H    -0.00123   -0.01089    0.06830
 55 H    -0.00698   -0.01105   -0.03719
 56 H    -0.00683    0.01969   -0.01401
 57 H    -0.00541    0.00930   -0.01280
 58 H     0.07286   -0.00961    0.07857
 59 H    -0.02757   -0.01937    0.03767
 60 H    -0.00396   -0.00487    0.01101
 61 H     0.01703   -0.00664   -0.03551
 62 H    -0.01593   -0.02511    0.00267
 63 H     0.00478   -0.01170    0.05005
 64 H     0.01161   -0.04947   -0.05032
 65 H     0.01692   -0.00006   -0.01009
 66 O     0.02508    0.00498    0.10039
 67 O    -0.00309    0.01623    0.01941
 68 O     0.02134    0.03730   -0.06006
 69 O    -0.01120   -0.00736    0.04855
 70 O     0.02538   -0.04573   -0.13054
 71 O     0.01608   -0.02508    0.04179
 72 O     0.02185    0.09873   -0.08257
 73 O     0.12567    0.08234    0.07084
 74 Cu   -0.00039    0.00131    0.04191
 75 Cu    0.00096    0.00251    0.04905
 76 Cu    0.00151    0.00186    0.04599
 77 Cu    0.00068   -0.00023    0.04572
 78 Cu   -0.00242   -0.00629   -0.02706
 79 Cu    0.01289   -0.00605   -0.05249
 80 Cu   -0.00206   -0.02507   -0.03473
 81 Cu    0.00000   -0.01563   -0.01927
 82 Cu   -0.00169    0.00531    0.00372
 83 Cu    0.00441    0.00990   -0.00041
 84 Cu    0.00167    0.00368   -0.00038
 85 Cu   -0.00319    0.00457    0.00563
 86 Cu    0.00086    0.00083   -0.01082
 87 Cu    0.00547    0.01242   -0.01158
 88 Cu   -0.00027    0.01049    0.00113
 89 Cu   -0.00048    0.00871   -0.00569
 90 Cu   -0.00143   -0.00004    0.05016
 91 Cu   -0.00077    0.00208    0.04211
 92 Cu    0.00208    0.00287    0.04074
 93 Cu    0.00053   -0.00120    0.04821
 94 Cu   -0.00901   -0.02162   -0.02559
 95 Cu   -0.00330   -0.01312   -0.01584
 96 Cu   -0.01217   -0.00662   -0.03049
 97 Cu    0.00177   -0.00569   -0.00196
 98 Cu    0.00080    0.00220   -0.00273
 99 Cu    0.00750   -0.00072    0.00101
100 Cu    0.00239   -0.00260   -0.00136
101 Cu    0.00976    0.00130    0.00310
102 Cu    0.01160    0.00086    0.00303
103 Cu   -0.00095   -0.00383   -0.00980
104 Cu    0.00008   -0.00037    0.04801
105 Cu   -0.00062    0.00317    0.04180
106 Cu   -0.01041   -0.00585   -0.03061
107 Cu   -0.00326    0.00218   -0.05111
108 Cu    0.00688    0.00265   -0.00229
109 Cu    0.00247   -0.00111   -0.00160
110 Cu    0.00215    0.01566   -0.00932
111 Cu    0.00824    0.00396   -0.00093
112 Cu    0.00099    0.00160    0.04348
113 Cu    0.00239    0.00005    0.04691
114 Cu   -0.00519   -0.02027   -0.04955
115 Cu    0.00996   -0.01187   -0.03875
116 Cu    0.00569   -0.01296   -0.02658
117 Cu   -0.00361   -0.00031    0.00212
118 Cu    0.00572   -0.00448    0.00683
119 Cu   -0.00401   -0.00521   -0.01016
120 Cu   -0.00506   -0.00936   -0.01525
121 Cu   -0.00503   -0.01160   -0.01957
122 H    -0.01392   -0.01427   -0.00515
123 H     0.00467   -0.00515    0.00141
124 H    -0.04105   -0.02647    0.00655
125 H     0.06599   -0.01544    0.01791
126 H    -0.00131    0.01782    0.02490
127 H    -0.00356   -0.02821    0.00229
128 H    -0.03144   -0.09151   -0.04679
129 H     0.01186   -0.04285    0.04299
130 H     0.01229   -0.02787    0.01344
131 H     0.01094   -0.01242    0.00021
132 H     0.00399    0.00528    0.00729
133 H     0.02155   -0.00488   -0.01405
134 H    -0.00760    0.00309   -0.01381
135 H    -0.07477   -0.06627    0.00796
136 H    -0.00594    0.00656   -0.01840
137 H     0.02705    0.05780    0.01836
138 H    -0.02307    0.06890   -0.01405
139 O    -0.03445    0.05772    0.01571
140 O    -0.06515   -0.04642   -0.01079
141 O     0.10575    0.08087    0.00168
142 O     0.02724    0.19270    0.00474
143 O    -0.00653    0.01177   -0.00493
144 O    -0.00989   -0.00040    0.01627
145 O    -0.04466    0.03737    0.00221
146 O     0.01658   -0.13735    0.00148

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.162338    1.467526   14.193163    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444424    3.688987   14.193046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731747    1.470432   14.202389    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016342    3.688042   14.199800    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292431    4.417809   16.311553    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013114    2.196527   16.322174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722443    4.421230   16.285472    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438363    2.190807   16.313456    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732230    5.921392   14.201078    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019434    8.141864   14.203350    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296466    5.914565   14.195694    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581975    8.151321   14.189046    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579497    6.651782   16.258353    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292886    8.873346   16.319287    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012162    6.646488   16.316861    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296604    1.463821   14.198459    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584181    3.695199   14.195998    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153310    4.419164   16.286852    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584777    2.191438   16.276638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161915    5.920019   14.192852    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446036    8.141030   14.192643    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723084    8.873419   16.284897    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437918    6.643239   16.310880    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152967    8.869748   16.285878    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336109    1.733683   19.667132    ( 0.0000,  0.0000,  0.0000)
  49 H      7.400360    2.647933   18.550369    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136156    2.396830   20.098452    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035732    4.554896   19.679689    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198290    4.491714   18.590302    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777140    4.004538   19.698826    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374348    4.885042   18.536878    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697246    1.465460   20.086238    ( 0.0000,  0.0000,  0.0000)
  56 H      4.630977    3.177465   20.102649    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360398    6.179796   19.672008    ( 0.0000,  0.0000,  0.0000)
  58 H      7.498285    7.000131   18.604164    ( 0.0000,  0.0000,  0.0000)
  59 H      6.788189    6.907096   20.036994    ( 0.0000,  0.0000,  0.0000)
  60 H      3.050223    9.110927   19.660643    ( 0.0000,  0.0000,  0.0000)
  61 H      4.224053    8.996237   18.589579    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801365    8.458840   19.712558    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356884    9.343781   18.535957    ( 0.0000,  0.0000,  0.0000)
  64 H      4.813137    5.980148   20.295075    ( 0.0000,  0.0000,  0.0000)
  65 H      4.771287    7.548111   20.303804    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521058    2.588495   19.554690    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045147    4.469721   19.588262    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326195    0.410044   19.556663    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148242    2.331331   20.470947    ( 0.0000,  0.0000,  0.0000)
  70 O      7.721577    6.990982   19.579026    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062096    9.051728   19.584037    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321706    4.851560   19.555302    ( 0.0000,  0.0000,  0.0000)
  73 O      5.304923    6.777654   20.648397    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874134    1.468472   14.185163    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154319    3.688906   14.194994    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445278    1.469451   14.198751    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732550    3.686491   14.196539    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006988    4.414284   16.329975    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727146    2.195174   16.326294    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444057    4.420617   16.265386    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153818    2.189800   16.303200    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444499    5.924021   14.197469    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728549    8.141978   14.202425    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007965    5.914069   14.204091    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292841    8.145591   14.194130    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295132    6.645567   16.291785    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006858    8.866558   16.329753    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726827    6.647659   16.328102    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009550    1.460695   14.203018    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292820    3.693958   14.194797    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865599    4.419720   16.296639    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294475    2.191649   16.292928    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875706    5.917488   14.196587    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.157249    8.146074   14.188571    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440225    8.876149   16.290892    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156855    6.654257   16.295845    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866998    8.875785   16.275390    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087156    1.752717   19.669835    ( 0.0000,  0.0000,  0.0000)
 123 H     15.044374    2.619202   18.555861    ( 0.0000,  0.0000,  0.0000)
 124 H     13.783680    2.384056   20.088445    ( 0.0000,  0.0000,  0.0000)
 125 H     10.670444    4.610437   19.648316    ( 0.0000,  0.0000,  0.0000)
 126 H     11.880618    4.492690   18.543221    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635997    3.988248   19.776107    ( 0.0000,  0.0000,  0.0000)
 128 H     12.354399    1.469341   20.058485    ( 0.0000,  0.0000,  0.0000)
 129 H     12.280827    3.202384   20.043979    ( 0.0000,  0.0000,  0.0000)
 130 H      8.727088    5.604950   19.759574    ( 0.0000,  0.0000,  0.0000)
 131 H     15.080816    7.078425   18.558427    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836450    6.809079   20.076208    ( 0.0000,  0.0000,  0.0000)
 133 H     10.724229    9.022550   19.648820    ( 0.0000,  0.0000,  0.0000)
 134 H     11.887419    8.921635   18.557213    ( 0.0000,  0.0000,  0.0000)
 135 H      8.545615    8.431477   19.688276    ( 0.0000,  0.0000,  0.0000)
 136 H      9.107672    9.354303   18.539213    ( 0.0000,  0.0000,  0.0000)
 137 H     12.392664    5.860252   20.054506    ( 0.0000,  0.0000,  0.0000)
 138 H     12.323493    7.566990   20.081233    ( 0.0000,  0.0000,  0.0000)
 139 O     15.171895    2.570510   19.561852    ( 0.0000,  0.0000,  0.0000)
 140 O     11.736085    4.496627   19.547195    ( 0.0000,  0.0000,  0.0000)
 141 O      9.091125    0.390624   19.548903    ( 0.0000,  0.0000,  0.0000)
 142 O     12.779032    2.336796   20.437992    ( 0.0000,  0.0000,  0.0000)
 143 O     15.195297    7.023415   19.571573    ( 0.0000,  0.0000,  0.0000)
 144 O     11.747417    8.936329   19.564727    ( 0.0000,  0.0000,  0.0000)
 145 O      9.261473    4.757738   19.909500    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829681    6.729745   20.443818    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:26:58  -2.85   +inf  -537.203830    3             
iter:   2  19:27:55  -3.92  -2.84  -537.146973    3             
iter:   3  19:28:53  -4.51  -2.97  -537.132195    3             
iter:   4  19:29:50  -4.61  -3.07  -537.120870    3             
iter:   5  19:30:48  -4.69  -3.30  -537.115398    3             
iter:   6  19:31:45  -4.93  -3.37  -537.112843    3             
iter:   7  19:32:42  -5.71  -3.52  -537.111905    2             
iter:   8  19:33:40  -5.12  -3.63  -537.111404    3             
iter:   9  19:34:37  -6.09  -3.87  -537.111043    2             
iter:  10  19:35:35  -5.86  -3.98  -537.111340    2             
iter:  11  19:36:32  -6.64  -4.01  -537.111107    2             
iter:  12  19:37:29  -6.48  -4.19  -537.111114    2             
iter:  13  19:38:27  -6.72  -4.25  -537.110966    2             
iter:  14  19:39:24  -6.59  -4.46  -537.110949    2             
iter:  15  19:40:22  -7.94  -4.61  -537.110934    1             

Converged after 15 iterations.

Dipole moment: (93.032790, -28.147731, 0.972756) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1234.413072
Potential:     +925.203041
External:        +0.000000
XC:            -249.237989
Entropy (-ST):   -1.071596
Local:          +21.872885
--------------------------
Free energy:   -537.646732
Extrapolated:  -537.110934

Fermi level: -1.93111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02011    0.35444
  0   592     -2.00721    0.34079
  0   593     -1.91215    0.22637
  0   594     -1.89186    0.20155

  1   591     -2.07774    0.40625
  1   592     -2.01142    0.34531
  1   593     -1.98503    0.31582
  1   594     -1.97454    0.30345


No gap

Forces in eV/Ang:
  0 Cu   -0.00097   -0.00059    0.03646
  1 Cu    0.00192    0.00433    0.04642
  2 Cu    0.00294   -0.00072    0.04549
  3 Cu    0.00170    0.00145    0.04734
  4 Cu    0.00279   -0.01233   -0.03028
  5 Cu    0.00904   -0.00746   -0.01941
  6 Cu   -0.00262   -0.01134   -0.01773
  7 Cu   -0.00963   -0.01447   -0.00976
  8 Cu   -0.00397   -0.00066   -0.00806
  9 Cu   -0.00566   -0.00129   -0.00597
 10 Cu   -0.00657   -0.00018   -0.01427
 11 Cu   -0.00003    0.00556   -0.00886
 12 Cu    0.00145   -0.00112   -0.00672
 13 Cu    0.00095    0.00016   -0.02792
 14 Cu   -0.00093   -0.00046   -0.00046
 15 Cu   -0.00531    0.00151   -0.01855
 16 Cu   -0.00121    0.00051    0.04540
 17 Cu   -0.00207    0.00099    0.03562
 18 Cu    0.00345    0.00041    0.03799
 19 Cu    0.00070   -0.00127    0.03985
 20 Cu   -0.01142   -0.01397   -0.02838
 21 Cu   -0.00960   -0.01397   -0.01525
 22 Cu    0.00021   -0.00472   -0.02218
 23 Cu   -0.01018    0.00265   -0.00979
 24 Cu   -0.00906    0.00048   -0.01286
 25 Cu   -0.00803   -0.00166   -0.00656
 26 Cu    0.00002   -0.00561   -0.01430
 27 Cu    0.00558   -0.00125    0.01342
 28 Cu    0.00028   -0.00108   -0.02784
 29 Cu   -0.00704    0.00110   -0.02112
 30 Cu    0.00172    0.00034    0.04521
 31 Cu   -0.00076    0.00185    0.03675
 32 Cu   -0.01317   -0.00115   -0.04834
 33 Cu   -0.00727   -0.00595   -0.03784
 34 Cu    0.00038    0.00148   -0.00821
 35 Cu   -0.00194    0.00695   -0.00394
 36 Cu   -0.00011    0.00213   -0.00694
 37 Cu   -0.00180    0.01014    0.00221
 38 Cu    0.00051    0.00160    0.04532
 39 Cu    0.00165    0.00204    0.04679
 40 Cu   -0.00646   -0.00571   -0.03729
 41 Cu    0.00832   -0.01013   -0.02273
 42 Cu    0.00808   -0.00800   -0.02118
 43 Cu   -0.00350   -0.00243   -0.01051
 44 Cu   -0.00854   -0.00197   -0.00520
 45 Cu   -0.00085    0.00056   -0.00163
 46 Cu   -0.00178   -0.00061   -0.00655
 47 Cu    0.00218    0.00668   -0.00109
 48 H    -0.00691   -0.00250    0.03156
 49 H     0.02300    0.00183    0.01000
 50 H     0.06319    0.00871   -0.00461
 51 H     0.09641    0.01231   -0.02926
 52 H    -0.01236    0.02773   -0.04371
 53 H     0.06148    0.13679   -0.03135
 54 H    -0.00829    0.00108    0.08309
 55 H     0.00453   -0.05294   -0.03526
 56 H     0.04232   -0.00201    0.00432
 57 H    -0.06407    0.08255    0.03352
 58 H    -0.00125   -0.02623   -0.12262
 59 H     0.12590   -0.03102   -0.11579
 60 H     0.07478   -0.02043   -0.02275
 61 H    -0.01490   -0.01129   -0.04180
 62 H     0.05636    0.12042   -0.00528
 63 H     0.01202   -0.00280    0.13105
 64 H     0.16133   -0.00089    0.01335
 65 H     0.03805    0.11738   -0.01306
 66 O    -0.16544    0.12956   -0.01611
 67 O    -0.07757   -0.03172    0.05701
 68 O    -0.05879   -0.13314   -0.16708
 69 O    -0.11504    0.04303   -0.00222
 70 O    -0.19557    0.06347    0.19423
 71 O    -0.06101    0.00493    0.06548
 72 O    -0.06659   -0.17263   -0.08329
 73 O     0.01239   -0.11470   -0.03372
 74 Cu   -0.00095    0.00166    0.04057
 75 Cu    0.00072    0.00271    0.04775
 76 Cu    0.00103    0.00213    0.04354
 77 Cu   -0.00010    0.00005    0.04386
 78 Cu   -0.00201   -0.00672   -0.02167
 79 Cu    0.01387   -0.00505   -0.04340
 80 Cu   -0.00171   -0.02311   -0.02644
 81 Cu    0.00012   -0.01333   -0.01136
 82 Cu    0.00214    0.00254   -0.00274
 83 Cu    0.00434    0.00827   -0.00310
 84 Cu    0.00146    0.00424   -0.00672
 85 Cu    0.00540    0.00310   -0.00411
 86 Cu    0.00958    0.00638   -0.02562
 87 Cu    0.00258   -0.00235   -0.02476
 88 Cu   -0.00147    0.00822    0.00978
 89 Cu   -0.00424    0.00515   -0.01311
 90 Cu   -0.00086   -0.00009    0.04818
 91 Cu    0.00008    0.00170    0.04006
 92 Cu    0.00134    0.00240    0.03871
 93 Cu    0.00063   -0.00115    0.04640
 94 Cu   -0.00854   -0.01905   -0.01598
 95 Cu   -0.00154   -0.01105   -0.00768
 96 Cu   -0.01040   -0.00261   -0.02020
 97 Cu    0.00649   -0.00171   -0.00930
 98 Cu    0.01342   -0.00080   -0.00556
 99 Cu    0.00776   -0.00139   -0.00596
100 Cu   -0.00349   -0.00138   -0.00610
101 Cu    0.00149   -0.00345    0.00200
102 Cu    0.00435    0.00411   -0.01102
103 Cu    0.00182   -0.00084   -0.02822
104 Cu    0.00020   -0.00025    0.04681
105 Cu   -0.00048    0.00364    0.03987
106 Cu   -0.00900   -0.00320   -0.02271
107 Cu   -0.00450    0.00300   -0.04597
108 Cu    0.00502    0.00056   -0.00280
109 Cu    0.00138   -0.00292   -0.00428
110 Cu    0.00147    0.00700   -0.01950
111 Cu    0.00851    0.00296   -0.01319
112 Cu    0.00059    0.00141    0.04053
113 Cu    0.00164    0.00007    0.04443
114 Cu   -0.00546   -0.01741   -0.03509
115 Cu    0.00877   -0.00788   -0.03028
116 Cu    0.00381   -0.01077   -0.01982
117 Cu    0.00481    0.00156   -0.01649
118 Cu    0.00619   -0.00736   -0.01186
119 Cu   -0.00248   -0.00074   -0.01431
120 Cu   -0.00428   -0.00631   -0.02058
121 Cu   -0.00402   -0.00564   -0.01769
122 H     0.11371   -0.15012    0.00950
123 H    -0.01824    0.02365   -0.10341
124 H    -0.04627    0.01677    0.01709
125 H    -0.08644   -0.05565    0.06974
126 H     0.00966   -0.00711    0.03140
127 H     0.00713    0.05637   -0.01011
128 H     0.01500    0.06368    0.02726
129 H     0.00123   -0.04627    0.03907
130 H    -0.03603   -0.11320   -0.00321
131 H    -0.01574    0.02600    0.05633
132 H    -0.03345   -0.01070    0.02535
133 H    -0.05772   -0.01717    0.03037
134 H     0.02208    0.00067   -0.04191
135 H     0.01419   -0.01101   -0.00783
136 H     0.00124    0.01121   -0.08714
137 H    -0.02551   -0.01285    0.00176
138 H    -0.03076    0.03185    0.00220
139 O     0.04672   -0.00388    0.11013
140 O     0.10311    0.01296   -0.08161
141 O    -0.01985    0.00246    0.08009
142 O    -0.05764   -0.00465   -0.05972
143 O     0.06325   -0.12350   -0.12041
144 O     0.06660   -0.00290    0.00840
145 O    -0.02889    0.01938    0.29589
146 O     0.13688   -0.00481   -0.00196

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H HO  H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OHu    Cu  HHCu    OCu |  
 |  O |  H Ou    Cu  H CO   H Ou    Cu H  Cu|  
 |   H|     H           H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.166637    1.477434   14.199957    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450791    3.699384   14.202743    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736455    1.475173   14.212917    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019330    3.694781   14.211601    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298912    4.434838   16.321518    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017300    2.208674   16.338918    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728858    4.434751   16.301453    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442764    2.203688   16.325071    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739885    5.928132   14.216564    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025631    8.146210   14.219122    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302763    5.922436   14.210452    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584958    8.156205   14.201876    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582454    6.664055   16.261217    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297313    8.885245   16.333113    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019505    6.655746   16.333354    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300225    1.469868   14.210272    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588327    3.702508   14.204012    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159696    4.432816   16.293676    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589884    2.203150   16.280842    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166834    5.932064   14.200408    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454211    8.150098   14.202558    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729059    8.884830   16.299906    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443804    6.655952   16.319769    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159619    8.880981   16.291582    ( 0.0000,  0.0000,  0.0000)
  48 H      0.329499    1.739161   19.666273    ( 0.0000,  0.0000,  0.0000)
  49 H      7.420773    2.668632   18.551816    ( 0.0000,  0.0000,  0.0000)
  50 H      6.142577    2.414809   20.093006    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039110    4.582842   19.704569    ( 0.0000,  0.0000,  0.0000)
  52 H      4.239390    4.580623   18.633537    ( 0.0000,  0.0000,  0.0000)
  53 H      0.786567    3.994181   19.704781    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387090    4.875464   18.549605    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695837    1.493277   20.104905    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636237    3.211212   20.124594    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359267    6.179243   19.671699    ( 0.0000,  0.0000,  0.0000)
  58 H      7.634815    6.930733   18.635353    ( 0.0000,  0.0000,  0.0000)
  59 H      6.897789    6.901887   20.083098    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060658    9.113315   19.677133    ( 0.0000,  0.0000,  0.0000)
  61 H      4.274229    8.985209   18.624469    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815589    8.457160   19.725291    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363589    9.344827   18.556936    ( 0.0000,  0.0000,  0.0000)
  64 H      4.884636    6.025130   20.389959    ( 0.0000,  0.0000,  0.0000)
  65 H      4.890095    7.572246   20.391674    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534093    2.606242   19.549772    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058871    4.517638   19.628436    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326438    0.410481   19.566179    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151202    2.357078   20.493958    ( 0.0000,  0.0000,  0.0000)
  70 O      7.833979    6.957114   19.602160    ( 0.0000,  0.0000,  0.0000)
  71 O      4.087359    9.049556   19.621889    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305328    4.849360   19.561182    ( 0.0000,  0.0000,  0.0000)
  73 O      5.457107    6.805486   20.689514    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875459    1.475547   14.189074    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154848    3.695290   14.196407    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447796    1.476783   14.203641    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732471    3.693629   14.200695    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010079    4.424768   16.336809    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.734353    2.210057   16.333612    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.445811    4.433646   16.263674    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.158392    2.202149   16.308679    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444201    5.931737   14.201284    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727864    8.150507   14.207077    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009630    5.923235   14.211206    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.297400    8.154299   14.197734    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.303248    6.659303   16.296562    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.015475    8.877775   16.337205    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.730491    6.659238   16.339901    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.013014    1.468692   14.206569    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.296249    3.703879   14.199587    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868806    4.434400   16.307189    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.300579    2.202788   16.297916    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876715    5.923277   14.204617    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158718    8.153519   14.197779    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.444949    8.887456   16.295658    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158408    6.664936   16.306182    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.870170    8.886360   16.279001    ( 0.0000,  0.0000,  0.0000)
 122 H      8.090186    1.746351   19.669449    ( 0.0000,  0.0000,  0.0000)
 123 H     15.020933    2.612525   18.568288    ( 0.0000,  0.0000,  0.0000)
 124 H     13.726760    2.375882   20.112097    ( 0.0000,  0.0000,  0.0000)
 125 H     10.670911    4.582833   19.685588    ( 0.0000,  0.0000,  0.0000)
 126 H     11.851871    4.508177   18.534558    ( 0.0000,  0.0000,  0.0000)
 127 H      8.662580    3.924078   19.870262    ( 0.0000,  0.0000,  0.0000)
 128 H     12.321363    1.468659   20.047383    ( 0.0000,  0.0000,  0.0000)
 129 H     12.248859    3.230535   20.016439    ( 0.0000,  0.0000,  0.0000)
 130 H      8.816543    5.551079   19.889900    ( 0.0000,  0.0000,  0.0000)
 131 H     15.095336    7.079785   18.574226    ( 0.0000,  0.0000,  0.0000)
 132 H     13.844337    6.812471   20.083304    ( 0.0000,  0.0000,  0.0000)
 133 H     10.727252    9.036661   19.631991    ( 0.0000,  0.0000,  0.0000)
 134 H     11.898309    8.917317   18.557381    ( 0.0000,  0.0000,  0.0000)
 135 H      8.595322    8.430905   19.687067    ( 0.0000,  0.0000,  0.0000)
 136 H      9.134957    9.378986   18.541682    ( 0.0000,  0.0000,  0.0000)
 137 H     12.403445    5.861290   20.050692    ( 0.0000,  0.0000,  0.0000)
 138 H     12.321686    7.571774   20.079252    ( 0.0000,  0.0000,  0.0000)
 139 O     15.167731    2.574362   19.575209    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727719    4.477950   19.548753    ( 0.0000,  0.0000,  0.0000)
 141 O      9.138604    0.402142   19.547623    ( 0.0000,  0.0000,  0.0000)
 142 O     12.720789    2.349060   20.433581    ( 0.0000,  0.0000,  0.0000)
 143 O     15.200898    7.026765   19.578841    ( 0.0000,  0.0000,  0.0000)
 144 O     11.759079    8.935141   19.564219    ( 0.0000,  0.0000,  0.0000)
 145 O      9.299435    4.679888   20.080474    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829837    6.723735   20.451403    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:41:57  -1.88   +inf  -538.625147    4             
iter:   2  19:42:55  -2.58  -2.21  -538.001990    4             
iter:   3  19:43:52  -3.31  -2.31  -537.208160    3             
iter:   4  19:44:49  -3.57  -2.63  -537.111783    4             
iter:   5  19:45:47  -3.78  -2.84  -537.047756    3             
iter:   6  19:46:44  -4.14  -2.94  -537.033611    3             
iter:   7  19:47:41  -4.83  -3.07  -537.024991    3             
iter:   8  19:48:38  -4.28  -3.24  -537.026679    2             
iter:   9  19:49:36  -4.97  -3.45  -537.025816    3             
iter:  10  19:50:33  -5.57  -3.38  -537.021038    3             
iter:  11  19:51:30  -5.05  -3.58  -537.019449    3             
iter:  12  19:52:28  -5.40  -3.77  -537.020284    3             
iter:  13  19:53:25  -5.54  -3.69  -537.019422    2             
iter:  14  19:54:22  -5.98  -3.95  -537.019516    3             
iter:  15  19:55:20  -6.35  -4.19  -537.019307    2             
iter:  16  19:56:17  -6.93  -4.33  -537.019415    2             
iter:  17  19:57:14  -7.28  -4.44  -537.019370    2             
iter:  18  19:58:12  -7.40  -4.64  -537.019370    2             

Converged after 18 iterations.

Dipole moment: (91.717117, -29.602046, 0.973176) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1239.109113
Potential:     +928.577472
External:        +0.000000
XC:            -247.855260
Entropy (-ST):   -1.072911
Local:          +21.903986
--------------------------
Free energy:   -537.555826
Extrapolated:  -537.019370

Fermi level: -1.93091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02157    0.35615
  0   592     -2.00641    0.34013
  0   593     -1.91588    0.23124
  0   594     -1.88704    0.19602

  1   591     -2.07665    0.40556
  1   592     -2.01062    0.34467
  1   593     -1.98556    0.31666
  1   594     -1.97908    0.30907


No gap

Forces in eV/Ang:
  0 Cu   -0.00187   -0.00086    0.03787
  1 Cu    0.00123    0.00401    0.04715
  2 Cu    0.00268   -0.00010    0.04534
  3 Cu    0.00091    0.00095    0.04719
  4 Cu    0.00655   -0.00847    0.01220
  5 Cu    0.01276   -0.00254    0.01381
  6 Cu   -0.00366   -0.00731    0.02333
  7 Cu   -0.00509   -0.01524    0.03833
  8 Cu   -0.00107   -0.00721   -0.03284
  9 Cu   -0.01529   -0.01505   -0.03482
 10 Cu   -0.00811    0.01394   -0.04118
 11 Cu    0.00831   -0.00171   -0.04125
 12 Cu   -0.00275   -0.04111    0.00726
 13 Cu    0.00904   -0.00129   -0.05001
 14 Cu   -0.00350   -0.01387    0.00793
 15 Cu    0.00020   -0.00095   -0.03412
 16 Cu   -0.00101    0.00027    0.04786
 17 Cu   -0.00178    0.00139    0.03900
 18 Cu    0.00268    0.00024    0.03922
 19 Cu    0.00032   -0.00062    0.04472
 20 Cu   -0.00977   -0.00985    0.01998
 21 Cu   -0.00381   -0.00555    0.03759
 22 Cu   -0.00314    0.00272    0.01251
 23 Cu   -0.02464    0.00413   -0.07425
 24 Cu   -0.01969    0.00741   -0.06924
 25 Cu   -0.03515   -0.01914   -0.08958
 26 Cu   -0.00500    0.01187   -0.08555
 27 Cu    0.02657   -0.00312    0.07276
 28 Cu   -0.00292    0.00608   -0.02648
 29 Cu   -0.02517    0.01486   -0.01587
 30 Cu    0.00142   -0.00012    0.04806
 31 Cu   -0.00055    0.00223    0.03821
 32 Cu   -0.01682   -0.00365   -0.01268
 33 Cu    0.00065    0.00291   -0.00604
 34 Cu   -0.01131    0.00214   -0.05277
 35 Cu   -0.01845    0.00237   -0.03590
 36 Cu   -0.01056   -0.00697   -0.01824
 37 Cu    0.00013    0.01302    0.01982
 38 Cu    0.00044    0.00099    0.04588
 39 Cu    0.00147    0.00265    0.04828
 40 Cu    0.00394    0.00326   -0.00895
 41 Cu    0.01601   -0.00821    0.02685
 42 Cu    0.01652    0.00202    0.02134
 43 Cu   -0.00331   -0.02375   -0.04466
 44 Cu   -0.02145   -0.01140   -0.04443
 45 Cu    0.00437    0.00235    0.00709
 46 Cu    0.00226   -0.00524    0.00216
 47 Cu   -0.00150    0.01046   -0.00611
 48 H     0.00616   -0.03802    0.10074
 49 H     0.00194    0.03426   -0.26827
 50 H    -0.21140    0.03571    0.15169
 51 H     0.37306    0.02254   -0.08761
 52 H    -0.09084    0.00159    0.07806
 53 H    -0.13838   -0.06418   -0.01754
 54 H    -0.03819   -0.00035   -0.06641
 55 H     0.02414   -0.04215    0.01275
 56 H     0.10840   -0.09384    0.04245
 57 H    -0.04134    0.01071    0.10599
 58 H    -0.19844   -0.06290   -0.53940
 59 H     0.30975   -0.06594   -0.44910
 60 H     0.53169   -0.07185   -0.06602
 61 H    -0.11605   -0.00392    0.22922
 62 H    -0.03835    0.01139    0.00443
 63 H     0.01649   -0.00425   -0.21134
 64 H     0.56876    0.18400    0.11000
 65 H     0.15046    0.23839   -0.02427
 66 O     0.07040   -0.46138    0.37489
 67 O    -0.29985    0.12030   -0.04074
 68 O     0.10197   -0.01934    0.13063
 69 O     0.11666    0.06333   -0.28738
 70 O    -0.04103    0.22247    0.84654
 71 O    -0.46840    0.06473   -0.22861
 72 O     0.30659    0.04544    0.03114
 73 O    -0.90761   -0.46752   -0.23557
 74 Cu   -0.00067    0.00147    0.04141
 75 Cu    0.00154    0.00290    0.04772
 76 Cu    0.00103    0.00160    0.04576
 77 Cu   -0.00008    0.00090    0.04463
 78 Cu    0.00101   -0.00341   -0.01052
 79 Cu    0.01482   -0.00424   -0.01994
 80 Cu    0.00157   -0.01465   -0.00543
 81 Cu    0.00214   -0.00722    0.00640
 82 Cu    0.00819   -0.00345   -0.01680
 83 Cu    0.00404    0.00841   -0.00136
 84 Cu   -0.00039    0.00434   -0.01490
 85 Cu    0.02410    0.00481   -0.02049
 86 Cu    0.01650    0.02164   -0.03794
 87 Cu   -0.01110   -0.02796   -0.03756
 88 Cu   -0.00307    0.00603    0.05126
 89 Cu   -0.00863    0.00428   -0.01342
 90 Cu   -0.00063   -0.00088    0.04877
 91 Cu    0.00043    0.00233    0.04016
 92 Cu    0.00101    0.00184    0.03983
 93 Cu    0.00065   -0.00089    0.04724
 94 Cu   -0.00671   -0.01360    0.00875
 95 Cu    0.00254   -0.00348    0.01476
 96 Cu   -0.00598    0.00754    0.00899
 97 Cu    0.01673    0.00589   -0.01887
 98 Cu    0.03749   -0.01264   -0.00786
 99 Cu    0.00692   -0.00561   -0.02060
100 Cu   -0.01253   -0.00111   -0.01679
101 Cu   -0.02422   -0.01815   -0.00106
102 Cu   -0.02190    0.00578   -0.02612
103 Cu    0.00013   -0.00142   -0.05079
104 Cu    0.00093    0.00051    0.04683
105 Cu   -0.00042    0.00295    0.03955
106 Cu   -0.00210    0.00466   -0.00292
107 Cu   -0.00845    0.00802   -0.03090
108 Cu    0.00273   -0.00237   -0.00425
109 Cu    0.00121   -0.00528   -0.01306
110 Cu    0.00875   -0.01226   -0.02473
111 Cu    0.00164    0.00820   -0.01317
112 Cu    0.00102    0.00106    0.04237
113 Cu    0.00151    0.00023    0.04706
114 Cu   -0.00626   -0.01042    0.00139
115 Cu    0.00527   -0.00043   -0.00836
116 Cu    0.00035   -0.00128   -0.00209
117 Cu    0.02194    0.00497   -0.05541
118 Cu    0.00736   -0.01697   -0.05270
119 Cu    0.00239    0.00222   -0.01004
120 Cu    0.00698   -0.00766   -0.01794
121 Cu    0.00536    0.00749    0.00816
122 H    -0.10511    0.28677   -0.06403
123 H     0.00315    0.06073    0.04457
124 H    -0.11665    0.08712    0.07722
125 H    -0.35043   -0.13709    0.20763
126 H    -0.01429   -0.07164    0.27381
127 H     0.13910    0.36346    0.01154
128 H    -0.02155    0.15263    0.06350
129 H    -0.10515    0.00857   -0.01058
130 H    -0.14645   -0.24546   -0.01725
131 H    -0.09751    0.09451   -0.25336
132 H    -0.17367   -0.04765    0.07095
133 H     0.07448   -0.07477    0.10777
134 H     0.09278   -0.00836   -0.07173
135 H     0.16993    0.07977   -0.04608
136 H     0.01075    0.00978   -0.23119
137 H    -0.06086   -0.05047    0.03364
138 H     0.08484   -0.17889    0.10761
139 O    -0.02317   -0.02727   -0.11281
140 O     0.44225    0.14822   -0.47278
141 O    -0.20230   -0.11158    0.22362
142 O     0.12010   -0.23490   -0.05138
143 O     0.02452   -0.14102    0.12309
144 O    -0.08225   -0.02444   -0.03099
145 O    -0.10826   -0.02019   -0.06336
146 O     0.18152    0.31161   -0.22231

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
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 |   H|O   H           H  HO  H           H |  
 |   H|      OHO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163032    1.469126   14.194260    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445452    3.690666   14.194612    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732508    1.471198   14.204089    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016824    3.689130   14.201706    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293477    4.420559   16.313162    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013790    2.198488   16.324878    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723479    4.423413   16.288053    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439073    2.192887   16.315331    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733466    5.922480   14.203578    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020435    8.142566   14.205897    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297483    5.915836   14.198077    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582457    8.152109   14.191118    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579974    6.653763   16.258815    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293601    8.875268   16.321520    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013348    6.647983   16.319524    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297189    1.464797   14.200367    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584850    3.696379   14.197292    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154341    4.421368   16.287954    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585602    2.193329   16.277317    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162709    5.921964   14.194072    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447356    8.142494   14.194244    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724048    8.875262   16.287321    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438869    6.645292   16.312315    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154041    8.871562   16.286799    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335041    1.734567   19.666993    ( 0.0000,  0.0000,  0.0000)
  49 H      7.403656    2.651275   18.550603    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137193    2.399733   20.097573    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036277    4.559409   19.683707    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204926    4.506071   18.597284    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778663    4.002866   19.699787    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376406    4.883496   18.538933    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697018    1.469952   20.089252    ( 0.0000,  0.0000,  0.0000)
  56 H      4.631826    3.182915   20.106193    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360215    6.179706   19.671958    ( 0.0000,  0.0000,  0.0000)
  58 H      7.520331    6.988925   18.609200    ( 0.0000,  0.0000,  0.0000)
  59 H      6.805887    6.906255   20.044439    ( 0.0000,  0.0000,  0.0000)
  60 H      3.051908    9.111313   19.663306    ( 0.0000,  0.0000,  0.0000)
  61 H      4.232155    8.994456   18.595213    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803662    8.458569   19.714614    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357967    9.343950   18.539345    ( 0.0000,  0.0000,  0.0000)
  64 H      4.824683    5.987411   20.310396    ( 0.0000,  0.0000,  0.0000)
  65 H      4.790472    7.552008   20.317993    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523163    2.591361   19.553895    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047363    4.477458   19.594749    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326234    0.410115   19.558200    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148720    2.335488   20.474662    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739727    6.985513   19.582762    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066175    9.051377   19.590149    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319061    4.851205   19.556251    ( 0.0000,  0.0000,  0.0000)
  73 O      5.329497    6.782148   20.655036    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874348    1.469614   14.185794    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154404    3.689937   14.195222    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445685    1.470635   14.199541    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732537    3.687643   14.197210    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.007487    4.415977   16.331079    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728310    2.197577   16.327475    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444340    4.422721   16.265110    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154557    2.191794   16.304085    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444451    5.925267   14.198085    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728438    8.143355   14.203177    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008234    5.915549   14.205240    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293577    8.146997   14.194712    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296443    6.647785   16.292556    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008249    8.868369   16.330956    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727419    6.649529   16.330007    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010110    1.461987   14.203592    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293374    3.695560   14.195571    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866117    4.422091   16.298343    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295461    2.193447   16.293733    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875869    5.918423   14.197884    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.157486    8.147276   14.190058    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440988    8.877975   16.291662    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157106    6.655981   16.297514    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867510    8.877492   16.275973    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087645    1.751689   19.669773    ( 0.0000,  0.0000,  0.0000)
 123 H     15.040589    2.618124   18.557867    ( 0.0000,  0.0000,  0.0000)
 124 H     13.774489    2.382736   20.092264    ( 0.0000,  0.0000,  0.0000)
 125 H     10.670520    4.605980   19.654335    ( 0.0000,  0.0000,  0.0000)
 126 H     11.875976    4.495190   18.541822    ( 0.0000,  0.0000,  0.0000)
 127 H      8.640289    3.977886   19.791311    ( 0.0000,  0.0000,  0.0000)
 128 H     12.349064    1.469231   20.056692    ( 0.0000,  0.0000,  0.0000)
 129 H     12.275665    3.206930   20.039532    ( 0.0000,  0.0000,  0.0000)
 130 H      8.741533    5.596251   19.780618    ( 0.0000,  0.0000,  0.0000)
 131 H     15.083161    7.078645   18.560979    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837724    6.809627   20.077354    ( 0.0000,  0.0000,  0.0000)
 133 H     10.724717    9.024829   19.646103    ( 0.0000,  0.0000,  0.0000)
 134 H     11.889177    8.920938   18.557240    ( 0.0000,  0.0000,  0.0000)
 135 H      8.553642    8.431384   19.688081    ( 0.0000,  0.0000,  0.0000)
 136 H      9.112078    9.358289   18.539612    ( 0.0000,  0.0000,  0.0000)
 137 H     12.394405    5.860419   20.053890    ( 0.0000,  0.0000,  0.0000)
 138 H     12.323201    7.567762   20.080913    ( 0.0000,  0.0000,  0.0000)
 139 O     15.171222    2.571132   19.564009    ( 0.0000,  0.0000,  0.0000)
 140 O     11.734734    4.493611   19.547447    ( 0.0000,  0.0000,  0.0000)
 141 O      9.098792    0.392484   19.548696    ( 0.0000,  0.0000,  0.0000)
 142 O     12.769627    2.338777   20.437280    ( 0.0000,  0.0000,  0.0000)
 143 O     15.196202    7.023956   19.572746    ( 0.0000,  0.0000,  0.0000)
 144 O     11.749300    8.936137   19.564645    ( 0.0000,  0.0000,  0.0000)
 145 O      9.267603    4.745167   19.937108    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829706    6.728774   20.445043    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:59:47  -2.12   +inf  -537.829048    4             
iter:   2  20:00:45  -3.06  -2.45  -537.575562    3             
iter:   3  20:01:42  -3.79  -2.52  -537.370073    3             
iter:   4  20:02:40  -3.28  -2.71  -537.201124    4             
iter:   5  20:03:37  -3.81  -2.79  -537.167373    4             
iter:   6  20:04:35  -3.93  -2.87  -537.135511    3             
iter:   7  20:05:32  -4.32  -3.15  -537.135888    3             
iter:   8  20:06:29  -4.44  -3.19  -537.120452    3             
iter:   9  20:07:27  -4.90  -3.37  -537.123628    3             
iter:  10  20:08:24  -5.03  -3.37  -537.120761    3             
iter:  11  20:09:22  -5.45  -3.63  -537.118830    3             
iter:  12  20:10:19  -5.06  -3.68  -537.118527    3             
iter:  13  20:11:17  -6.26  -3.87  -537.118100    2             
iter:  14  20:12:14  -6.16  -4.03  -537.118008    3             
iter:  15  20:13:11  -5.81  -4.10  -537.118477    3             
iter:  16  20:14:09  -7.27  -4.02  -537.118258    2             
iter:  17  20:15:06  -7.00  -4.15  -537.118091    2             
iter:  18  20:16:04  -6.32  -4.24  -537.117829    2             
iter:  19  20:17:01  -6.83  -4.41  -537.117960    3             
iter:  20  20:17:58  -8.18  -4.85  -537.117955    2             

Converged after 20 iterations.

Dipole moment: (92.822453, -28.384696, 0.971026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1235.018961
Potential:     +925.621107
External:        +0.000000
XC:            -249.050378
Entropy (-ST):   -1.071748
Local:          +21.866150
--------------------------
Free energy:   -537.653829
Extrapolated:  -537.117955

Fermi level: -1.93167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02100    0.35479
  0   592     -2.00766    0.34067
  0   593     -1.91330    0.22710
  0   594     -1.89163    0.20060

  1   591     -2.07816    0.40614
  1   592     -2.01192    0.34525
  1   593     -1.98566    0.31590
  1   594     -1.97590    0.30441


No gap

Forces in eV/Ang:
  0 Cu   -0.00165   -0.00048    0.03724
  1 Cu    0.00145    0.00413    0.04717
  2 Cu    0.00246   -0.00050    0.04541
  3 Cu    0.00107    0.00118    0.04735
  4 Cu    0.00322   -0.01171   -0.02291
  5 Cu    0.00958   -0.00660   -0.01414
  6 Cu   -0.00328   -0.01059   -0.01066
  7 Cu   -0.00898   -0.01476   -0.00152
  8 Cu   -0.00244   -0.00135   -0.01257
  9 Cu   -0.00632   -0.00439   -0.01111
 10 Cu   -0.00603    0.00179   -0.01833
 11 Cu    0.00122    0.00370   -0.01246
 12 Cu    0.00272   -0.01153   -0.00312
 13 Cu    0.00308    0.00099   -0.02949
 14 Cu   -0.00159   -0.00688    0.00126
 15 Cu   -0.00373    0.00158   -0.01891
 16 Cu   -0.00129    0.00043    0.04686
 17 Cu   -0.00168    0.00121    0.03732
 18 Cu    0.00284    0.00034    0.03888
 19 Cu    0.00029   -0.00098    0.04164
 20 Cu   -0.01140   -0.01330   -0.02035
 21 Cu   -0.00875   -0.01243   -0.00595
 22 Cu   -0.00047   -0.00328   -0.01649
 23 Cu   -0.01190    0.00197   -0.02058
 24 Cu   -0.01188    0.00176   -0.02231
 25 Cu   -0.01397   -0.00558   -0.01966
 26 Cu   -0.00209   -0.00329   -0.02537
 27 Cu    0.01051   -0.00166    0.03056
 28 Cu    0.00364    0.00108   -0.02175
 29 Cu   -0.00911    0.00356   -0.01771
 30 Cu    0.00154    0.00034    0.04668
 31 Cu   -0.00065    0.00179    0.03767
 32 Cu   -0.01415   -0.00203   -0.04295
 33 Cu   -0.00587   -0.00444   -0.03284
 34 Cu   -0.00342    0.00182   -0.01278
 35 Cu   -0.00640    0.00557   -0.00693
 36 Cu   -0.00404   -0.00089   -0.01019
 37 Cu    0.00018    0.00938    0.00673
 38 Cu    0.00005    0.00141    0.04547
 39 Cu    0.00109    0.00234    0.04736
 40 Cu   -0.00460   -0.00424   -0.03321
 41 Cu    0.00959   -0.00990   -0.01417
 42 Cu    0.00950   -0.00626   -0.01410
 43 Cu   -0.00287   -0.00733   -0.01701
 44 Cu   -0.00898   -0.00376   -0.01263
 45 Cu   -0.00084    0.00152    0.00093
 46 Cu   -0.00272   -0.00204   -0.00640
 47 Cu   -0.00070    0.00697   -0.00288
 48 H    -0.00404   -0.00713    0.04368
 49 H     0.01893    0.00693   -0.03485
 50 H     0.01841    0.01314    0.01981
 51 H     0.13881    0.01323   -0.03689
 52 H    -0.02099    0.02677   -0.03090
 53 H     0.02875    0.10237   -0.02766
 54 H    -0.01249    0.00101    0.05758
 55 H     0.00768   -0.05176   -0.02737
 56 H     0.05334   -0.01708    0.01187
 57 H    -0.05932    0.07058    0.04627
 58 H    -0.03240   -0.03167   -0.19285
 59 H     0.15065   -0.03453   -0.16457
 60 H     0.14789   -0.02885   -0.02872
 61 H    -0.02828   -0.01167   -0.00033
 62 H     0.04119    0.10138   -0.00203
 63 H     0.01373   -0.00240    0.07771
 64 H     0.21232    0.01046    0.02385
 65 H     0.05109    0.14572   -0.01806
 66 O    -0.12482    0.03037    0.04439
 67 O    -0.10854   -0.00406    0.04140
 68 O    -0.01814   -0.11179   -0.11725
 69 O    -0.08408    0.04274   -0.05839
 70 O    -0.24616    0.08289    0.27740
 71 O    -0.13129   -0.00352    0.01517
 72 O     0.00937   -0.13401   -0.05977
 73 O    -0.12765   -0.15964   -0.08752
 74 Cu   -0.00036    0.00142    0.04086
 75 Cu    0.00116    0.00272    0.04752
 76 Cu    0.00156    0.00188    0.04468
 77 Cu    0.00056    0.00012    0.04429
 78 Cu   -0.00109   -0.00577   -0.02126
 79 Cu    0.01406   -0.00529   -0.04096
 80 Cu   -0.00095   -0.02128   -0.02405
 81 Cu    0.00076   -0.01240   -0.01007
 82 Cu    0.00196    0.00150   -0.00190
 83 Cu    0.00356    0.00848   -0.00143
 84 Cu    0.00076    0.00375   -0.00552
 85 Cu    0.00871    0.00376   -0.00565
 86 Cu    0.00982    0.00857   -0.02640
 87 Cu   -0.00172   -0.00884   -0.02617
 88 Cu   -0.00316    0.00696    0.01980
 89 Cu   -0.00537    0.00294   -0.01148
 90 Cu   -0.00096   -0.00022    0.04821
 91 Cu   -0.00027    0.00191    0.03992
 92 Cu    0.00191    0.00241    0.03915
 93 Cu    0.00084   -0.00113    0.04651
 94 Cu   -0.00831   -0.01851   -0.01310
 95 Cu   -0.00063   -0.00957   -0.00496
 96 Cu   -0.00983   -0.00101   -0.01590
 97 Cu    0.00823   -0.00075   -0.00997
 98 Cu    0.01713   -0.00390   -0.00504
 99 Cu    0.00721   -0.00308   -0.00884
100 Cu   -0.00512   -0.00185   -0.00880
101 Cu   -0.00606   -0.00701    0.00131
102 Cu   -0.00317    0.00366   -0.01120
103 Cu    0.00073   -0.00022   -0.03030
104 Cu    0.00034   -0.00020    0.04636
105 Cu   -0.00071    0.00336    0.03961
106 Cu   -0.00762   -0.00188   -0.02052
107 Cu   -0.00516    0.00407   -0.04412
108 Cu    0.00499   -0.00007   -0.00264
109 Cu    0.00186   -0.00373   -0.00596
110 Cu    0.00412    0.00101   -0.01275
111 Cu    0.00496    0.00348   -0.01327
112 Cu    0.00130    0.00150    0.04179
113 Cu    0.00233    0.00013    0.04551
114 Cu   -0.00539   -0.01645   -0.02984
115 Cu    0.00824   -0.00722   -0.02772
116 Cu    0.00355   -0.00871   -0.01750
117 Cu    0.00697    0.00164   -0.02249
118 Cu    0.00600   -0.01004   -0.01641
119 Cu   -0.00278   -0.00018   -0.01229
120 Cu   -0.00028   -0.00644   -0.01814
121 Cu   -0.00055   -0.00137   -0.00931
122 H     0.07660   -0.07911   -0.00180
123 H    -0.01509    0.02912   -0.07982
124 H    -0.05965    0.02810    0.02797
125 H    -0.13453   -0.06824    0.08775
126 H     0.00488   -0.01618    0.06958
127 H     0.01873    0.09241   -0.00958
128 H     0.00764    0.07635    0.03183
129 H    -0.01893   -0.03644    0.03096
130 H    -0.05840   -0.12369   -0.00797
131 H    -0.02912    0.03699    0.00780
132 H    -0.05584   -0.01652    0.03332
133 H    -0.03687   -0.02584    0.04280
134 H     0.03352   -0.00100   -0.04698
135 H     0.03860    0.00470   -0.01323
136 H     0.00197    0.01096   -0.11155
137 H    -0.03145   -0.01895    0.00698
138 H    -0.01087   -0.00303    0.01926
139 O     0.03882   -0.00809    0.06984
140 O     0.15987    0.02675   -0.14657
141 O    -0.06371   -0.02548    0.10191
142 O    -0.00474   -0.04492   -0.05589
143 O     0.05372   -0.12166   -0.08113
144 O     0.05005   -0.00616    0.00025
145 O    -0.04555    0.01953    0.37291
146 O     0.14739    0.04533   -0.03913

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H HO  H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OHu    Cu  HHCu    OCu |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|     H           H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.164716    1.473431   14.196439    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448164    3.695074   14.198683    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734208    1.473306   14.207249    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018203    3.693161   14.206873    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297500    4.427782   16.318570    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016085    2.204170   16.330203    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726744    4.428874   16.296212    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441161    2.199138   16.319226    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735867    5.925562   14.209343    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021874    8.145273   14.211489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299942    5.919642   14.205202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583731    8.153663   14.196774    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582997    6.659048   16.266786    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297040    8.880651   16.326915    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016630    6.652730   16.324099    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298903    1.467875   14.205933    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585655    3.700061   14.199507    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157059    4.427417   16.290122    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588173    2.200125   16.281339    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164471    5.926579   14.196385    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450517    8.146436   14.198583    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727129    8.880890   16.295311    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441336    6.650981   16.315011    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156976    8.877219   16.288793    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328711    1.737794   19.671561    ( 0.0000,  0.0000,  0.0000)
  49 H      7.414246    2.662511   18.545827    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139386    2.410606   20.098278    ( 0.0000,  0.0000,  0.0000)
  51 H      3.041282    4.574247   19.694364    ( 0.0000,  0.0000,  0.0000)
  52 H      4.221633    4.546159   18.615360    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778185    3.994619   19.701626    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380422    4.878021   18.544948    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696911    1.480326   20.094703    ( 0.0000,  0.0000,  0.0000)
  56 H      4.635663    3.198972   20.115771    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357878    6.181870   19.675311    ( 0.0000,  0.0000,  0.0000)
  58 H      7.582048    6.952905   18.618284    ( 0.0000,  0.0000,  0.0000)
  59 H      6.857286    6.896881   20.060903    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060031    9.110232   19.671319    ( 0.0000,  0.0000,  0.0000)
  61 H      4.253663    8.992423   18.612046    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810275    8.457866   19.721939    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360275    9.342876   18.544131    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867693    6.001296   20.355209    ( 0.0000,  0.0000,  0.0000)
  65 H      4.845989    7.573869   20.359752    ( 0.0000,  0.0000,  0.0000)
  66 O      7.529510    2.591516   19.559074    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056173    4.499963   19.613407    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331517    0.413315   19.561780    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148097    2.346543   20.480685    ( 0.0000,  0.0000,  0.0000)
  70 O      7.785865    6.974809   19.590520    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078416    9.049204   19.608275    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319861    4.852874   19.557889    ( 0.0000,  0.0000,  0.0000)
  73 O      5.386733    6.794531   20.677020    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875042    1.473187   14.189262    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155959    3.693914   14.194963    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446723    1.474088   14.202130    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732805    3.691778   14.199927    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009561    4.421735   16.331921    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.731255    2.203793   16.328465    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443918    4.429640   16.269105    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.155861    2.198267   16.306902    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444765    5.928517   14.200084    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729477    8.147037   14.205154    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010054    5.919393   14.207687    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.295298    8.150419   14.195988    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.299716    6.653570   16.295341    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.011847    8.873985   16.334000    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728654    6.655027   16.332357    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.012245    1.465795   14.205155    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.295212    3.699356   14.197307    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867704    4.429169   16.297441    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298799    2.199082   16.295828    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876478    5.922517   14.198970    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158948    8.149646   14.194574    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.442217    8.882843   16.293209    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157127    6.659637   16.302759    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868947    8.882228   16.278805    ( 0.0000,  0.0000,  0.0000)
 122 H      8.088663    1.753554   19.669412    ( 0.0000,  0.0000,  0.0000)
 123 H     15.029714    2.616605   18.565143    ( 0.0000,  0.0000,  0.0000)
 124 H     13.744317    2.381714   20.102983    ( 0.0000,  0.0000,  0.0000)
 125 H     10.669059    4.585568   19.679679    ( 0.0000,  0.0000,  0.0000)
 126 H     11.866463    4.503217   18.534041    ( 0.0000,  0.0000,  0.0000)
 127 H      8.654422    3.953978   19.834452    ( 0.0000,  0.0000,  0.0000)
 128 H     12.330916    1.472204   20.051741    ( 0.0000,  0.0000,  0.0000)
 129 H     12.258180    3.221622   20.028139    ( 0.0000,  0.0000,  0.0000)
 130 H      8.773710    5.565618   19.840875    ( 0.0000,  0.0000,  0.0000)
 131 H     15.087783    7.080552   18.564227    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839934    6.808162   20.081251    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728287    9.028981   19.642483    ( 0.0000,  0.0000,  0.0000)
 134 H     11.894688    8.919372   18.555421    ( 0.0000,  0.0000,  0.0000)
 135 H      8.580570    8.431731   19.688805    ( 0.0000,  0.0000,  0.0000)
 136 H      9.122338    9.369616   18.536554    ( 0.0000,  0.0000,  0.0000)
 137 H     12.397158    5.858272   20.051275    ( 0.0000,  0.0000,  0.0000)
 138 H     12.321811    7.569965   20.082199    ( 0.0000,  0.0000,  0.0000)
 139 O     15.169011    2.573285   19.566583    ( 0.0000,  0.0000,  0.0000)
 140 O     11.738653    4.484680   19.543838    ( 0.0000,  0.0000,  0.0000)
 141 O      9.119141    0.396195   19.547002    ( 0.0000,  0.0000,  0.0000)
 142 O     12.745249    2.342713   20.436476    ( 0.0000,  0.0000,  0.0000)
 143 O     15.198647    7.023548   19.575112    ( 0.0000,  0.0000,  0.0000)
 144 O     11.755411    8.935018   19.563479    ( 0.0000,  0.0000,  0.0000)
 145 O      9.284421    4.712924   20.046764    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831720    6.727832   20.447294    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:19:34  -2.57   +inf  -537.209178    3             
iter:   2  20:20:31  -3.82  -2.82  -537.166678    3             
iter:   3  20:21:29  -4.44  -2.91  -537.152605    3             
iter:   4  20:22:26  -4.20  -2.98  -537.134998    3             
iter:   5  20:23:23  -4.41  -3.20  -537.123629    3             
iter:   6  20:24:21  -5.02  -3.29  -537.120433    3             
iter:   7  20:25:18  -5.34  -3.43  -537.118239    3             
iter:   8  20:26:15  -5.04  -3.59  -537.117743    3             
iter:   9  20:27:13  -5.84  -3.80  -537.117386    2             
iter:  10  20:28:10  -5.62  -3.83  -537.117809    3             
iter:  11  20:29:07  -6.37  -3.89  -537.117534    2             
iter:  12  20:30:04  -6.26  -4.12  -537.117430    3             
iter:  13  20:31:02  -6.40  -4.20  -537.117224    2             
iter:  14  20:31:59  -6.68  -4.38  -537.117174    3             
iter:  15  20:32:56  -7.27  -4.53  -537.117153    2             
iter:  16  20:33:54  -7.51  -4.71  -537.117146    2             

Converged after 16 iterations.

Dipole moment: (92.165789, -29.037763, 0.953296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1237.743949
Potential:     +927.586448
External:        +0.000000
XC:            -248.309646
Entropy (-ST):   -1.072481
Local:          +21.886241
--------------------------
Free energy:   -537.653387
Extrapolated:  -537.117146

Fermi level: -1.93890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02885    0.35543
  0   592     -2.01462    0.34037
  0   593     -1.92235    0.22936
  0   594     -1.89701    0.19839

  1   591     -2.08513    0.40594
  1   592     -2.01878    0.34485
  1   593     -1.99324    0.31630
  1   594     -1.98570    0.30745


No gap

Forces in eV/Ang:
  0 Cu   -0.00099   -0.00097    0.03897
  1 Cu    0.00162    0.00383    0.04896
  2 Cu    0.00266   -0.00053    0.04580
  3 Cu    0.00153    0.00125    0.04867
  4 Cu    0.00625   -0.00892   -0.00598
  5 Cu    0.01222   -0.00527   -0.00196
  6 Cu   -0.00553   -0.01043    0.00471
  7 Cu   -0.00549   -0.01380    0.01655
  8 Cu    0.00009   -0.00551   -0.02071
  9 Cu   -0.00799   -0.00941   -0.02340
 10 Cu   -0.00502    0.00948   -0.02285
 11 Cu    0.00244   -0.00389   -0.02745
 12 Cu   -0.00410   -0.02348    0.00036
 13 Cu    0.00596   -0.00217   -0.03623
 14 Cu   -0.00084   -0.00567   -0.00663
 15 Cu    0.00198   -0.00326   -0.02919
 16 Cu   -0.00151    0.00054    0.04850
 17 Cu   -0.00193    0.00179    0.03849
 18 Cu    0.00311    0.00055    0.04041
 19 Cu    0.00060   -0.00067    0.04429
 20 Cu   -0.01081   -0.01118   -0.00046
 21 Cu   -0.00593   -0.00870    0.01520
 22 Cu   -0.00478    0.00084   -0.00552
 23 Cu   -0.01584    0.00109   -0.04515
 24 Cu   -0.01021    0.00544   -0.04097
 25 Cu   -0.01886   -0.00957   -0.05276
 26 Cu   -0.00401    0.00742   -0.05104
 27 Cu    0.01064   -0.00541    0.01404
 28 Cu   -0.00762    0.00559   -0.02936
 29 Cu   -0.01491    0.00542   -0.01383
 30 Cu    0.00152   -0.00013    0.04863
 31 Cu   -0.00094    0.00144    0.03921
 32 Cu   -0.01517   -0.00180   -0.02442
 33 Cu   -0.00134   -0.00024   -0.02093
 34 Cu   -0.00625    0.00129   -0.03627
 35 Cu   -0.00686   -0.00003   -0.02019
 36 Cu   -0.00332   -0.00355   -0.01850
 37 Cu   -0.00381    0.01015    0.01572
 38 Cu    0.00045    0.00152    0.04619
 39 Cu    0.00181    0.00237    0.04887
 40 Cu    0.00031   -0.00047   -0.02228
 41 Cu    0.01247   -0.00839    0.00395
 42 Cu    0.01389   -0.00308    0.00110
 43 Cu   -0.00207   -0.01191   -0.02762
 44 Cu   -0.01507   -0.00550   -0.02898
 45 Cu    0.00226    0.00413   -0.00936
 46 Cu    0.00238   -0.00277   -0.00394
 47 Cu    0.00048    0.00698   -0.00488
 48 H     0.04051   -0.04634    0.03046
 49 H     0.05466   -0.02458    0.27320
 50 H    -0.07884   -0.01593    0.07547
 51 H     0.22118    0.01988   -0.04005
 52 H    -0.04178    0.01176    0.07241
 53 H     0.16374    0.33436   -0.06139
 54 H    -0.00294    0.02538   -0.06655
 55 H     0.00638   -0.03891   -0.01453
 56 H     0.03697   -0.03750    0.00130
 57 H     0.02795   -0.04410    0.04789
 58 H    -0.12603   -0.03212   -0.31938
 59 H     0.10893   -0.01266   -0.25108
 60 H     0.25722   -0.04267   -0.03307
 61 H    -0.05811   -0.01891    0.10588
 62 H     0.10019    0.20656   -0.02439
 63 H     0.01898    0.00844    0.04692
 64 H     0.15670    0.03463   -0.02723
 65 H     0.05894    0.01718   -0.03618
 66 O    -0.25048    0.18877   -0.30122
 67 O    -0.17792    0.02882   -0.08135
 68 O    -0.10290   -0.24937   -0.06786
 69 O     0.05612    0.04574   -0.11758
 70 O    -0.11069    0.06810    0.49143
 71 O    -0.23377    0.04322   -0.13109
 72 O    -0.13154   -0.41517    0.09981
 73 O    -0.31966   -0.09871   -0.07991
 74 Cu   -0.00060    0.00098    0.04078
 75 Cu    0.00116    0.00255    0.04735
 76 Cu    0.00127    0.00150    0.04547
 77 Cu    0.00028   -0.00011    0.04462
 78 Cu    0.00171   -0.00511   -0.01543
 79 Cu    0.01341   -0.00473   -0.02645
 80 Cu   -0.00073   -0.01757   -0.01395
 81 Cu    0.00072   -0.00975   -0.00018
 82 Cu    0.00432   -0.00169   -0.01766
 83 Cu    0.00086    0.00294    0.00301
 84 Cu    0.00060    0.00360   -0.01605
 85 Cu    0.01258    0.00131   -0.01501
 86 Cu    0.00528    0.01022   -0.02724
 87 Cu   -0.00817   -0.01069   -0.02477
 88 Cu    0.00418   -0.00067    0.00824
 89 Cu   -0.00332    0.00410   -0.01385
 90 Cu   -0.00105   -0.00017    0.04825
 91 Cu   -0.00038    0.00208    0.04023
 92 Cu    0.00169    0.00249    0.03894
 93 Cu    0.00049   -0.00056    0.04652
 94 Cu   -0.00770   -0.01607   -0.00461
 95 Cu    0.00078   -0.00634    0.00474
 96 Cu   -0.00772    0.00264   -0.00661
 97 Cu    0.01311    0.00198   -0.01395
 98 Cu    0.02101   -0.00558   -0.00996
 99 Cu    0.00304   -0.00270   -0.01706
100 Cu   -0.00555    0.00039   -0.01158
101 Cu   -0.01229   -0.00691   -0.00566
102 Cu   -0.01053    0.00268   -0.02126
103 Cu    0.00060   -0.00267   -0.03458
104 Cu   -0.00014   -0.00025    0.04645
105 Cu   -0.00091    0.00330    0.03967
106 Cu   -0.00543    0.00112   -0.01283
107 Cu   -0.00699    0.00364   -0.03641
108 Cu    0.00035   -0.00205   -0.00639
109 Cu    0.00034   -0.00303   -0.01174
110 Cu    0.00211   -0.00825   -0.01018
111 Cu    0.00209    0.00312   -0.02164
112 Cu    0.00099    0.00155    0.04250
113 Cu    0.00202    0.00084    0.04579
114 Cu   -0.00580   -0.00952   -0.01778
115 Cu    0.00748   -0.00298   -0.01779
116 Cu    0.00421   -0.00413   -0.01414
117 Cu    0.00973   -0.00083   -0.02568
118 Cu    0.00444   -0.00565   -0.03876
119 Cu    0.00201    0.00257   -0.01177
120 Cu    0.00472   -0.00206   -0.02324
121 Cu    0.00254    0.00390   -0.00636
122 H     0.15835   -0.19757    0.02195
123 H    -0.01133    0.02812   -0.16942
124 H    -0.00089    0.03614    0.02024
125 H    -0.07997   -0.05657    0.10127
126 H    -0.01528   -0.04920    0.13367
127 H     0.17469    0.22877    0.06801
128 H     0.01651    0.05692    0.03734
129 H     0.00529   -0.04481    0.02194
130 H     0.00383   -0.14294    0.03048
131 H    -0.03464    0.03608   -0.01683
132 H    -0.06962    0.00025    0.02372
133 H    -0.01185   -0.04400    0.04354
134 H     0.04485   -0.00604   -0.02459
135 H     0.04095   -0.01822   -0.03488
136 H     0.00621   -0.01077   -0.05384
137 H     0.01583    0.06442    0.06482
138 H     0.05543   -0.06665    0.04211
139 O     0.01553    0.04485    0.16989
140 O     0.05750    0.07363   -0.16362
141 O    -0.03102    0.01593    0.05956
142 O    -0.14301   -0.00951   -0.04024
143 O    -0.03153    0.00336   -0.06500
144 O     0.00215   -0.00929   -0.02041
145 O    -0.21935   -0.10363   -0.11620
146 O     0.02851    0.01372   -0.12109

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H HO  H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    OCu |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|     H           H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.163880    1.471293   14.195357    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446817    3.692885   14.196662    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733364    1.472259   14.205680    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017519    3.691159   14.204307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295502    4.424196   16.315885    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014945    2.201349   16.327559    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725123    4.426163   16.292161    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440124    2.196034   16.317292    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734675    5.924032   14.206481    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021160    8.143929   14.208712    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298721    5.917752   14.201664    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583098    8.152892   14.193966    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581496    6.656424   16.262828    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295332    8.877978   16.324236    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015000    6.650373   16.321827    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298051    1.466347   14.203169    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585256    3.698233   14.198407    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155710    4.424414   16.289045    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586896    2.196751   16.279342    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163596    5.924288   14.195237    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448947    8.144479   14.196429    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725599    8.878095   16.291343    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440111    6.648156   16.313673    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155518    8.874410   16.287803    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331854    1.736192   19.669293    ( 0.0000,  0.0000,  0.0000)
  49 H      7.408988    2.656932   18.548199    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138297    2.405207   20.097928    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038797    4.566879   19.689072    ( 0.0000,  0.0000,  0.0000)
  52 H      4.213337    4.526254   18.606384    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778422    3.998714   19.700713    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378428    4.880739   18.541961    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696964    1.475175   20.091997    ( 0.0000,  0.0000,  0.0000)
  56 H      4.633758    3.190999   20.111015    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359039    6.180796   19.673646    ( 0.0000,  0.0000,  0.0000)
  58 H      7.551403    6.970790   18.613774    ( 0.0000,  0.0000,  0.0000)
  59 H      6.831764    6.901535   20.052728    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055998    9.110769   19.667340    ( 0.0000,  0.0000,  0.0000)
  61 H      4.242983    8.993432   18.603688    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806991    8.458215   19.718302    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359129    9.343409   18.541754    ( 0.0000,  0.0000,  0.0000)
  64 H      4.846337    5.994402   20.332957    ( 0.0000,  0.0000,  0.0000)
  65 H      4.818422    7.563014   20.339017    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526359    2.591439   19.556502    ( 0.0000,  0.0000,  0.0000)
  67 O      4.051798    4.488789   19.604143    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328894    0.411726   19.560002    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148406    2.341054   20.477694    ( 0.0000,  0.0000,  0.0000)
  70 O      7.762955    6.980124   19.586668    ( 0.0000,  0.0000,  0.0000)
  71 O      4.072338    9.050283   19.599275    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319464    4.852045   19.557076    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358313    6.788383   20.666104    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874697    1.471413   14.187540    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155187    3.691939   14.195092    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446207    1.472374   14.200845    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732672    3.689725   14.198578    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008531    4.418876   16.331503    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.729793    2.200707   16.327973    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444127    4.426204   16.267121    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.155213    2.195053   16.305503    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444609    5.926903   14.199092    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728961    8.145209   14.204172    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009150    5.917485   14.206472    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.294444    8.148720   14.195354    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.298091    6.650697   16.293958    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.010061    8.871197   16.332489    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728041    6.652297   16.331190    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011184    1.463904   14.204379    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294299    3.697471   14.196445    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866916    4.425654   16.297889    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297141    2.196284   16.294788    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876176    5.920484   14.198431    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158222    8.148469   14.192332    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.441606    8.880426   16.292441    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157117    6.657822   16.300155    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868233    8.879876   16.277399    ( 0.0000,  0.0000,  0.0000)
 122 H      8.088158    1.752628   19.669591    ( 0.0000,  0.0000,  0.0000)
 123 H     15.035114    2.617359   18.561530    ( 0.0000,  0.0000,  0.0000)
 124 H     13.759299    2.382222   20.097661    ( 0.0000,  0.0000,  0.0000)
 125 H     10.669784    4.595704   19.667094    ( 0.0000,  0.0000,  0.0000)
 126 H     11.871187    4.499232   18.537905    ( 0.0000,  0.0000,  0.0000)
 127 H      8.647405    3.965849   19.813030    ( 0.0000,  0.0000,  0.0000)
 128 H     12.339927    1.470728   20.054199    ( 0.0000,  0.0000,  0.0000)
 129 H     12.266862    3.214327   20.033796    ( 0.0000,  0.0000,  0.0000)
 130 H      8.757733    5.580829   19.810955    ( 0.0000,  0.0000,  0.0000)
 131 H     15.085488    7.079605   18.562614    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838836    6.808889   20.079316    ( 0.0000,  0.0000,  0.0000)
 133 H     10.726515    9.026919   19.644280    ( 0.0000,  0.0000,  0.0000)
 134 H     11.891952    8.920150   18.556324    ( 0.0000,  0.0000,  0.0000)
 135 H      8.567199    8.431559   19.688446    ( 0.0000,  0.0000,  0.0000)
 136 H      9.117243    9.363991   18.538072    ( 0.0000,  0.0000,  0.0000)
 137 H     12.395791    5.859338   20.052574    ( 0.0000,  0.0000,  0.0000)
 138 H     12.322501    7.568871   20.081560    ( 0.0000,  0.0000,  0.0000)
 139 O     15.170109    2.572216   19.565305    ( 0.0000,  0.0000,  0.0000)
 140 O     11.736707    4.489115   19.545630    ( 0.0000,  0.0000,  0.0000)
 141 O      9.109037    0.394352   19.547843    ( 0.0000,  0.0000,  0.0000)
 142 O     12.757354    2.340759   20.436875    ( 0.0000,  0.0000,  0.0000)
 143 O     15.197433    7.023751   19.573937    ( 0.0000,  0.0000,  0.0000)
 144 O     11.752376    8.935574   19.564058    ( 0.0000,  0.0000,  0.0000)
 145 O      9.276070    4.728934   19.992315    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830720    6.728300   20.446176    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:35:29  -3.19   +inf  -537.163063    3             
iter:   2  20:36:27  -4.31  -3.09  -537.151150    3             
iter:   3  20:37:24  -5.07  -3.17  -537.143874    3             
iter:   4  20:38:21  -4.44  -3.30  -537.134676    3             
iter:   5  20:39:19  -5.04  -3.38  -537.133030    3             
iter:   6  20:40:16  -5.18  -3.45  -537.131160    3             
iter:   7  20:41:14  -5.26  -3.70  -537.131956    3             
iter:   8  20:42:11  -5.82  -3.78  -537.130518    2             
iter:   9  20:43:08  -6.40  -3.96  -537.130683    2             
iter:  10  20:44:06  -5.91  -3.97  -537.130324    2             
iter:  11  20:45:03  -6.74  -4.24  -537.130374    2             
iter:  12  20:46:00  -6.35  -4.31  -537.130399    2             
iter:  13  20:46:58  -7.09  -4.43  -537.130277    2             
iter:  14  20:47:55  -7.08  -4.72  -537.130263    2             
iter:  15  20:48:53  -7.33  -4.75  -537.130323    2             
iter:  16  20:49:50  -8.41  -4.89  -537.130316    2             

Converged after 16 iterations.

Dipole moment: (92.493641, -28.714715, 0.962908) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1236.280893
Potential:     +926.527630
External:        +0.000000
XC:            -248.707324
Entropy (-ST):   -1.072141
Local:          +21.866341
--------------------------
Free energy:   -537.666387
Extrapolated:  -537.130316

Fermi level: -1.93527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02491    0.35510
  0   592     -2.01110    0.34050
  0   593     -1.91783    0.22825
  0   594     -1.89434    0.19954

  1   591     -2.08162    0.40603
  1   592     -2.01532    0.34504
  1   593     -1.98943    0.31609
  1   594     -1.98086    0.30602


No gap

Forces in eV/Ang:
  0 Cu   -0.00201   -0.00044    0.03543
  1 Cu    0.00104    0.00393    0.04530
  2 Cu    0.00264   -0.00033    0.04379
  3 Cu    0.00098    0.00092    0.04558
  4 Cu    0.00440   -0.01037   -0.01419
  5 Cu    0.01008   -0.00597   -0.00816
  6 Cu   -0.00339   -0.00986   -0.00175
  7 Cu   -0.00736   -0.01421    0.00808
  8 Cu   -0.00182   -0.00384   -0.01598
  9 Cu   -0.00820   -0.00679   -0.01699
 10 Cu   -0.00611    0.00541   -0.02156
 11 Cu    0.00250    0.00051   -0.02154
 12 Cu   -0.00037   -0.01538    0.00111
 13 Cu    0.00341   -0.00097   -0.03027
 14 Cu   -0.00286   -0.00545   -0.00085
 15 Cu   -0.00269   -0.00032   -0.02046
 16 Cu   -0.00121    0.00022    0.04570
 17 Cu   -0.00165    0.00096    0.03637
 18 Cu    0.00250    0.00013    0.03701
 19 Cu   -0.00001   -0.00077    0.04046
 20 Cu   -0.01037   -0.01285   -0.00869
 21 Cu   -0.00657   -0.01057    0.00587
 22 Cu   -0.00145   -0.00153   -0.00882
 23 Cu   -0.01402    0.00137   -0.03306
 24 Cu   -0.01029    0.00260   -0.03242
 25 Cu   -0.01531   -0.00771   -0.03742
 26 Cu   -0.00212    0.00116   -0.03804
 27 Cu    0.01045   -0.00282    0.02297
 28 Cu   -0.00093   -0.00034   -0.02262
 29 Cu   -0.01145    0.00536   -0.01241
 30 Cu    0.00097    0.00038    0.04523
 31 Cu   -0.00080    0.00219    0.03663
 32 Cu   -0.01401   -0.00155   -0.03210
 33 Cu   -0.00404   -0.00263   -0.02701
 34 Cu   -0.00368    0.00112   -0.02610
 35 Cu   -0.00638    0.00333   -0.01662
 36 Cu   -0.00478   -0.00260   -0.01187
 37 Cu   -0.00106    0.00854    0.01288
 38 Cu    0.00025    0.00129    0.04385
 39 Cu    0.00098    0.00263    0.04580
 40 Cu   -0.00241   -0.00199   -0.02776
 41 Cu    0.01053   -0.00899   -0.00465
 42 Cu    0.01112   -0.00452   -0.00620
 43 Cu   -0.00270   -0.00988   -0.02079
 44 Cu   -0.01308   -0.00523   -0.02069
 45 Cu    0.00017    0.00025   -0.00136
 46 Cu   -0.00061   -0.00262   -0.00238
 47 Cu   -0.00133    0.00626   -0.00106
 48 H     0.01837   -0.02544    0.03671
 49 H     0.03745   -0.00891    0.12169
 50 H    -0.03141   -0.00142    0.04785
 51 H     0.17912    0.01673   -0.03871
 52 H    -0.03107    0.01999    0.01848
 53 H     0.09783    0.21993   -0.04544
 54 H    -0.00801    0.01337   -0.00498
 55 H     0.00678   -0.04523   -0.02095
 56 H     0.04548   -0.02867    0.00732
 57 H    -0.01613    0.01428    0.04680
 58 H    -0.08014   -0.03080   -0.26096
 59 H     0.12799   -0.02309   -0.20670
 60 H     0.20173   -0.03558   -0.03113
 61 H    -0.04318   -0.01510    0.05168
 62 H     0.07072    0.15375   -0.01374
 63 H     0.01627    0.00312    0.06149
 64 H     0.18366    0.01759   -0.00366
 65 H     0.05454    0.08454   -0.02762
 66 O    -0.18576    0.11118   -0.13136
 67 O    -0.13896    0.02135   -0.01989
 68 O    -0.05525   -0.18348   -0.09244
 69 O    -0.01798    0.04546   -0.08647
 70 O    -0.19402    0.06180    0.38486
 71 O    -0.18003    0.01569   -0.05962
 72 O    -0.05507   -0.27885    0.01842
 73 O    -0.21374   -0.12825   -0.07488
 74 Cu   -0.00007    0.00131    0.03976
 75 Cu    0.00147    0.00273    0.04655
 76 Cu    0.00149    0.00184    0.04368
 77 Cu    0.00046    0.00067    0.04346
 78 Cu   -0.00026   -0.00464   -0.01773
 79 Cu    0.01367   -0.00458   -0.03253
 80 Cu   -0.00085   -0.01934   -0.01906
 81 Cu    0.00094   -0.01082   -0.00513
 82 Cu    0.00313   -0.00098   -0.01057
 83 Cu    0.00154    0.00564   -0.00210
 84 Cu   -0.00012    0.00324   -0.01048
 85 Cu    0.01080    0.00225   -0.01080
 86 Cu    0.00984    0.00880   -0.02618
 87 Cu   -0.00300   -0.01152   -0.02609
 88 Cu   -0.00020    0.00372    0.01662
 89 Cu   -0.00406    0.00241   -0.01282
 90 Cu   -0.00071   -0.00033    0.04721
 91 Cu    0.00003    0.00221    0.03853
 92 Cu    0.00161    0.00230    0.03849
 93 Cu    0.00099   -0.00100    0.04564
 94 Cu   -0.00783   -0.01730   -0.00901
 95 Cu   -0.00061   -0.00822    0.00029
 96 Cu   -0.00892    0.00074   -0.01128
 97 Cu    0.00970    0.00073   -0.01383
 98 Cu    0.01869   -0.00495   -0.00679
 99 Cu    0.00554   -0.00324   -0.01223
100 Cu   -0.00479   -0.00090   -0.00881
101 Cu   -0.00913   -0.00725   -0.00068
102 Cu   -0.00659    0.00326   -0.01431
103 Cu    0.00157   -0.00044   -0.03025
104 Cu    0.00078   -0.00012    0.04510
105 Cu   -0.00035    0.00309    0.03812
106 Cu   -0.00628   -0.00033   -0.01689
107 Cu   -0.00567    0.00502   -0.03872
108 Cu    0.00307   -0.00107   -0.00311
109 Cu    0.00123   -0.00358   -0.00729
110 Cu    0.00305   -0.00210   -0.00964
111 Cu    0.00266    0.00318   -0.01637
112 Cu    0.00133    0.00138    0.04172
113 Cu    0.00222   -0.00015    0.04498
114 Cu   -0.00524   -0.01407   -0.02157
115 Cu    0.00741   -0.00589   -0.02192
116 Cu    0.00340   -0.00681   -0.01434
117 Cu    0.00767    0.00091   -0.02595
118 Cu    0.00390   -0.00822   -0.02722
119 Cu    0.00001    0.00035   -0.01245
120 Cu    0.00103   -0.00416   -0.01911
121 Cu    0.00014   -0.00105   -0.00903
122 H     0.11800   -0.13733    0.00987
123 H    -0.01205    0.02885   -0.12464
124 H    -0.03353    0.03194    0.02525
125 H    -0.10965   -0.06331    0.09340
126 H    -0.00454   -0.03234    0.10024
127 H     0.08571    0.14833    0.02190
128 H     0.01224    0.06586    0.03402
129 H    -0.00734   -0.04090    0.02698
130 H    -0.03286   -0.12335    0.00700
131 H    -0.03169    0.03666   -0.00482
132 H    -0.06299   -0.00826    0.02850
133 H    -0.02481   -0.03497    0.04321
134 H     0.03957   -0.00371   -0.03592
135 H     0.04040   -0.00771   -0.02399
136 H     0.00423    0.00006   -0.08350
137 H    -0.00714    0.02276    0.03561
138 H     0.02310   -0.03530    0.03058
139 O     0.03444    0.01730    0.11856
140 O     0.10889    0.04312   -0.14837
141 O    -0.04490   -0.01050    0.08324
142 O    -0.05933   -0.03101   -0.04754
143 O     0.01513   -0.05984   -0.07314
144 O     0.03031   -0.00921   -0.00956
145 O    -0.11236   -0.03329    0.21644
146 O     0.09089    0.02908   -0.07890

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H HO  H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OHu    Cu  HHCu    OCu |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|     H           H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.163614    1.472554   14.194539    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447122    3.694385   14.197470    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732621    1.472651   14.203613    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017679    3.694434   14.205096    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298257    4.427295   16.318519    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015717    2.203401   16.324296    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726451    4.427872   16.295799    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440373    2.198979   16.315654    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733218    5.925311   14.207143    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019326    8.145571   14.208267    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299051    5.919709   14.205400    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583660    8.151460   14.195302    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584501    6.657689   16.273362    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297827    8.879239   16.321851    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015520    6.652564   16.318410    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299307    1.468008   14.204687    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584686    3.700818   14.197417    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156816    4.426794   16.288162    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587962    2.201924   16.284023    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163232    5.925240   14.194504    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448463    8.145696   14.197824    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726808    8.880545   16.295327    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440538    6.650267   16.312747    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156772    8.877561   16.287783    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328151    1.735656   19.677355    ( 0.0000,  0.0000,  0.0000)
  49 H      7.417236    2.662053   18.556571    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138128    2.410630   20.103393    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050840    4.576488   19.691540    ( 0.0000,  0.0000,  0.0000)
  52 H      4.217057    4.545095   18.611970    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780824    4.004203   19.696854    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378385    4.877906   18.544286    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697504    1.475374   20.086363    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637638    3.197446   20.112799    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357800    6.182380   19.678776    ( 0.0000,  0.0000,  0.0000)
  58 H      7.576802    6.949984   18.609242    ( 0.0000,  0.0000,  0.0000)
  59 H      6.851266    6.888239   20.047532    ( 0.0000,  0.0000,  0.0000)
  60 H      3.066960    9.105200   19.670937    ( 0.0000,  0.0000,  0.0000)
  61 H      4.248667    8.993541   18.611264    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813451    8.466009   19.721110    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361000    9.340428   18.544037    ( 0.0000,  0.0000,  0.0000)
  64 H      4.880791    5.989069   20.342710    ( 0.0000,  0.0000,  0.0000)
  65 H      4.843837    7.584451   20.351246    ( 0.0000,  0.0000,  0.0000)
  66 O      7.515456    2.599029   19.547996    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056249    4.500478   19.608049    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331539    0.406992   19.552787    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146130    2.345034   20.474955    ( 0.0000,  0.0000,  0.0000)
  70 O      7.772488    6.978415   19.589320    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077103    9.047120   19.605134    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318455    4.838867   19.557385    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368564    6.795779   20.685328    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875059    1.473407   14.190135    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.157643    3.695489   14.193630    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446592    1.474168   14.201392    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733246    3.692552   14.200290    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010718    4.422341   16.327031    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.731149    2.202903   16.323455    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442786    4.430814   16.274348    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154604    2.199128   16.305698    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445960    5.927391   14.198901    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731713    8.146572   14.204109    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012036    5.918455   14.205955    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.294701    8.149185   14.195144    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.299555    6.652470   16.295889    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.012017    8.874166   16.332879    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728240    6.654455   16.326370    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.013262    1.465585   14.204561    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.295548    3.697807   14.196101    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867714    4.430073   16.290339    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.299907    2.199358   16.294516    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876404    5.923618   14.194858    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160353    8.147761   14.193392    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440920    8.881542   16.290636    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155802    6.656949   16.300258    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868101    8.880358   16.277163    ( 0.0000,  0.0000,  0.0000)
 122 H      8.096597    1.742705   19.670681    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030899    2.619131   18.558171    ( 0.0000,  0.0000,  0.0000)
 124 H     13.743090    2.384890   20.101319    ( 0.0000,  0.0000,  0.0000)
 125 H     10.672063    4.575258   19.690696    ( 0.0000,  0.0000,  0.0000)
 126 H     11.870856    4.502949   18.529847    ( 0.0000,  0.0000,  0.0000)
 127 H      8.657244    3.963728   19.834262    ( 0.0000,  0.0000,  0.0000)
 128 H     12.329848    1.472362   20.051138    ( 0.0000,  0.0000,  0.0000)
 129 H     12.258239    3.218360   20.034616    ( 0.0000,  0.0000,  0.0000)
 130 H      8.759792    5.557795   19.837870    ( 0.0000,  0.0000,  0.0000)
 131 H     15.085319    7.081581   18.560959    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839197    6.805411   20.081553    ( 0.0000,  0.0000,  0.0000)
 133 H     10.730408    9.023813   19.647352    ( 0.0000,  0.0000,  0.0000)
 134 H     11.895683    8.920034   18.552401    ( 0.0000,  0.0000,  0.0000)
 135 H      8.578200    8.428900   19.688675    ( 0.0000,  0.0000,  0.0000)
 136 H      9.118656    9.368687   18.533413    ( 0.0000,  0.0000,  0.0000)
 137 H     12.398078    5.862842   20.053923    ( 0.0000,  0.0000,  0.0000)
 138 H     12.323089    7.572662   20.085346    ( 0.0000,  0.0000,  0.0000)
 139 O     15.169913    2.578518   19.573085    ( 0.0000,  0.0000,  0.0000)
 140 O     11.739935    4.482818   19.543780    ( 0.0000,  0.0000,  0.0000)
 141 O      9.124083    0.398305   19.543691    ( 0.0000,  0.0000,  0.0000)
 142 O     12.740515    2.349902   20.438110    ( 0.0000,  0.0000,  0.0000)
 143 O     15.195761    7.024693   19.567773    ( 0.0000,  0.0000,  0.0000)
 144 O     11.757115    8.934037   19.562135    ( 0.0000,  0.0000,  0.0000)
 145 O      9.273279    4.721179   20.062377    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832124    6.720613   20.443472    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:51:26  -2.97   +inf  -537.183089    3             
iter:   2  20:52:23  -4.12  -2.93  -537.149081    3             
iter:   3  20:53:20  -4.72  -3.09  -537.141548    3             
iter:   4  20:54:18  -4.26  -3.12  -537.134324    3             
iter:   5  20:55:15  -4.52  -3.13  -537.120259    3             
iter:   6  20:56:13  -4.96  -3.37  -537.116841    3             
iter:   7  20:57:10  -5.31  -3.56  -537.116515    2             
iter:   8  20:58:07  -5.30  -3.70  -537.115594    2             
iter:   9  20:59:05  -5.76  -3.91  -537.115212    2             
iter:  10  21:00:02  -6.29  -4.06  -537.115130    2             
iter:  11  21:00:59  -6.13  -4.18  -537.115103    2             
iter:  12  21:01:57  -6.94  -4.20  -537.115076    2             
iter:  13  21:02:54  -7.01  -4.32  -537.115016    2             
iter:  14  21:03:51  -6.86  -4.43  -537.115058    2             
iter:  15  21:04:49  -7.70  -4.64  -537.115026    2             

Converged after 15 iterations.

Dipole moment: (92.143513, -28.870004, 0.948376) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1235.513702
Potential:     +925.954501
External:        +0.000000
XC:            -248.901588
Entropy (-ST):   -1.072136
Local:          +21.881831
--------------------------
Free energy:   -537.651094
Extrapolated:  -537.115026

Fermi level: -1.94049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.03057    0.35556
  0   592     -2.01597    0.34012
  0   593     -1.92318    0.22842
  0   594     -1.89953    0.19951

  1   591     -2.08647    0.40576
  1   592     -2.02065    0.34517
  1   593     -1.99522    0.31676
  1   594     -1.98689    0.30699


No gap

Forces in eV/Ang:
  0 Cu   -0.00125   -0.00082    0.03786
  1 Cu    0.00176    0.00394    0.04757
  2 Cu    0.00227   -0.00034    0.04496
  3 Cu    0.00123    0.00115    0.04747
  4 Cu    0.00565   -0.00744   -0.01147
  5 Cu    0.00997   -0.00772   -0.00922
  6 Cu   -0.00593   -0.01116   -0.00034
  7 Cu   -0.00390   -0.01292    0.00973
  8 Cu    0.00375   -0.00608   -0.01513
  9 Cu   -0.00280   -0.00817   -0.02141
 10 Cu   -0.00014    0.01009   -0.01093
 11 Cu    0.00033   -0.00867   -0.02129
 12 Cu   -0.01006   -0.01754   -0.00471
 13 Cu    0.00454   -0.00234   -0.02481
 14 Cu   -0.00233   -0.00252   -0.01444
 15 Cu    0.00604   -0.00591   -0.02027
 16 Cu   -0.00117    0.00012    0.04715
 17 Cu   -0.00143    0.00178    0.03756
 18 Cu    0.00277    0.00038    0.03933
 19 Cu    0.00050   -0.00038    0.04316
 20 Cu   -0.01129   -0.01247   -0.00449
 21 Cu   -0.00564   -0.00714    0.01208
 22 Cu   -0.00792    0.00130   -0.01156
 23 Cu   -0.00781   -0.00072   -0.03901
 24 Cu   -0.00197    0.00489   -0.03082
 25 Cu   -0.01275   -0.00428   -0.04843
 26 Cu   -0.00547    0.01206   -0.04010
 27 Cu    0.00092   -0.00341   -0.01909
 28 Cu   -0.00966    0.00771   -0.02209
 29 Cu   -0.00974    0.00517   -0.00062
 30 Cu    0.00169    0.00010    0.04750
 31 Cu   -0.00048    0.00163    0.03777
 32 Cu   -0.01324   -0.00135   -0.02431
 33 Cu   -0.00201   -0.00109   -0.02684
 34 Cu   -0.00615   -0.00047   -0.03181
 35 Cu   -0.00336   -0.00631   -0.01320
 36 Cu   -0.00259   -0.00027   -0.01073
 37 Cu   -0.00000   -0.00711   -0.02458
 38 Cu    0.00002    0.00156    0.04492
 39 Cu    0.00135    0.00240    0.04762
 40 Cu   -0.00083   -0.00080   -0.02666
 41 Cu    0.00917   -0.00824   -0.00234
 42 Cu    0.01240   -0.00453   -0.00539
 43 Cu    0.00181   -0.00907   -0.01963
 44 Cu   -0.00891   -0.00281   -0.02651
 45 Cu   -0.00099    0.00478   -0.01798
 46 Cu    0.00042   -0.00094    0.00347
 47 Cu   -0.00280    0.00000   -0.01014
 48 H    -0.05871    0.11654   -0.00384
 49 H    -0.06922    0.03921   -0.52193
 50 H    -0.01736    0.00048   -0.01527
 51 H    -0.06883    0.02645    0.00645
 52 H    -0.00953    0.00932   -0.02508
 53 H    -0.22338   -0.31721    0.05271
 54 H    -0.00788    0.00245   -0.02871
 55 H     0.01956    0.03532    0.01788
 56 H     0.00655   -0.02543   -0.02266
 57 H    -0.05155    0.05830   -0.01723
 58 H    -0.08115   -0.01056   -0.10053
 59 H    -0.15590    0.02977   -0.06017
 60 H    -0.00755   -0.02539   -0.00635
 61 H    -0.02712   -0.03258   -0.01599
 62 H    -0.10841   -0.15101    0.00514
 63 H     0.01088   -0.00407   -0.22975
 64 H     0.05927    0.22732   -0.00405
 65 H     0.05496   -0.23957   -0.00825
 66 O     0.46617   -0.69865    0.70248
 67 O     0.10542   -0.02615   -0.02630
 68 O     0.10983    0.18924    0.22957
 69 O    -0.03554   -0.06694   -0.05635
 70 O     0.11210    0.09013    0.08019
 71 O     0.01981    0.05599   -0.05001
 72 O     0.29011    0.41141   -0.03345
 73 O    -0.20804   -0.06291   -0.16524
 74 Cu   -0.00039    0.00148    0.03998
 75 Cu    0.00095    0.00244    0.04653
 76 Cu    0.00176    0.00176    0.04452
 77 Cu    0.00068    0.00013    0.04359
 78 Cu    0.00367   -0.00521   -0.01821
 79 Cu    0.01271   -0.00432   -0.02620
 80 Cu   -0.00223   -0.01809   -0.01630
 81 Cu    0.00077   -0.00930   -0.00237
 82 Cu    0.00309   -0.00463   -0.01916
 83 Cu   -0.00295   -0.00532    0.00765
 84 Cu    0.00111    0.00105   -0.01588
 85 Cu    0.00835   -0.00359   -0.01495
 86 Cu   -0.00106    0.00371   -0.00851
 87 Cu   -0.00950   -0.00725   -0.01160
 88 Cu    0.01454   -0.01155   -0.01407
 89 Cu    0.00299   -0.00335   -0.01344
 90 Cu   -0.00109   -0.00035    0.04725
 91 Cu   -0.00075    0.00193    0.03913
 92 Cu    0.00170    0.00174    0.03787
 93 Cu    0.00093   -0.00049    0.04554
 94 Cu   -0.00715   -0.01658   -0.01087
 95 Cu    0.00152   -0.00784    0.00029
 96 Cu   -0.00796    0.00017   -0.01435
 97 Cu    0.00996    0.00419   -0.01003
 98 Cu    0.00982   -0.00127   -0.01065
 99 Cu   -0.00279   -0.00054   -0.01679
100 Cu   -0.00073    0.00423   -0.00589
101 Cu   -0.01106   -0.00087   -0.01294
102 Cu   -0.01227   -0.00022   -0.01641
103 Cu    0.00444    0.00168   -0.01373
104 Cu   -0.00031   -0.00001    0.04567
105 Cu   -0.00140    0.00321    0.03884
106 Cu   -0.00704   -0.00032   -0.01747
107 Cu   -0.00587    0.00198   -0.03693
108 Cu   -0.00509   -0.00220   -0.00760
109 Cu   -0.00038   -0.00060   -0.01172
110 Cu    0.00040   -0.01247    0.01579
111 Cu   -0.00733    0.00283   -0.00807
112 Cu    0.00148    0.00098    0.04162
113 Cu    0.00203    0.00084    0.04489
114 Cu   -0.00477   -0.00655   -0.02721
115 Cu    0.00952   -0.00297   -0.02224
116 Cu    0.00676   -0.00449   -0.02287
117 Cu    0.00323   -0.00202   -0.00737
118 Cu   -0.00119    0.00466   -0.03520
119 Cu    0.00647    0.00708   -0.00336
120 Cu    0.01004    0.01160   -0.01781
121 Cu    0.00744    0.01160   -0.00684
122 H    -0.32039    0.51415   -0.09307
123 H     0.05085    0.00476    0.25263
124 H    -0.03192    0.07220    0.05045
125 H     0.02212    0.02149    0.00515
126 H    -0.08821   -0.05219    0.28858
127 H     0.03530    0.04356    0.04482
128 H     0.04278    0.19194    0.09638
129 H    -0.08258    0.12241   -0.08711
130 H    -0.06751    0.12648   -0.00420
131 H    -0.03110    0.01520   -0.13631
132 H    -0.02331   -0.01958   -0.02244
133 H    -0.00542   -0.02466    0.00236
134 H     0.02395   -0.01064    0.01164
135 H     0.13346    0.17692   -0.05874
136 H     0.03080   -0.00287   -0.09292
137 H    -0.10382   -0.19138   -0.07199
138 H     0.09796   -0.17363    0.05439
139 O    -0.01098   -0.17782   -0.26876
140 O    -0.02889    0.09353   -0.27404
141 O    -0.24542   -0.17339    0.14214
142 O     0.01005   -0.44365   -0.02856
143 O     0.06716   -0.13005    0.17015
144 O     0.04744   -0.01771   -0.01186
145 O     0.03332   -0.23479   -0.11729
146 O     0.06759    0.46688    0.03999

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H HO  H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    OCu |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|     H           H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163777    1.471782   14.195040    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446935    3.693466   14.196975    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733076    1.472411   14.204879    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017581    3.692428   14.204613    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296570    4.425397   16.316906    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015244    2.202144   16.326294    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725637    4.426825   16.293571    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440221    2.197176   16.316657    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734110    5.924528   14.206737    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020449    8.144565   14.208540    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298849    5.918511   14.203112    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583316    8.152337   14.194483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582661    6.656914   16.266910    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296299    8.878466   16.323312    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015201    6.651222   16.320503    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298538    1.466990   14.203757    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585035    3.699234   14.198023    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156138    4.425336   16.288703    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587309    2.198756   16.281156    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163455    5.924657   14.194953    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448760    8.144950   14.196969    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726068    8.879045   16.292887    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440276    6.648974   16.313314    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156004    8.875631   16.287795    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330419    1.735984   19.672417    ( 0.0000,  0.0000,  0.0000)
  49 H      7.412184    2.658916   18.551443    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138232    2.407308   20.100046    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043464    4.570603   19.690028    ( 0.0000,  0.0000,  0.0000)
  52 H      4.214779    4.533555   18.608549    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779353    4.000841   19.699218    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378411    4.879641   18.542862    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697173    1.475252   20.089813    ( 0.0000,  0.0000,  0.0000)
  56 H      4.635262    3.193497   20.111706    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358559    6.181410   19.675634    ( 0.0000,  0.0000,  0.0000)
  58 H      7.561246    6.962727   18.612018    ( 0.0000,  0.0000,  0.0000)
  59 H      6.839321    6.896383   20.050714    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060246    9.108611   19.668734    ( 0.0000,  0.0000,  0.0000)
  61 H      4.245186    8.993475   18.606624    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809495    8.461235   19.719390    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359854    9.342254   18.542639    ( 0.0000,  0.0000,  0.0000)
  64 H      4.859688    5.992335   20.336737    ( 0.0000,  0.0000,  0.0000)
  65 H      4.828271    7.571321   20.343756    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522134    2.594380   19.553206    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053523    4.493318   19.605656    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329919    0.409891   19.557206    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147524    2.342596   20.476633    ( 0.0000,  0.0000,  0.0000)
  70 O      7.766649    6.979462   19.587695    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074184    9.049057   19.601545    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319073    4.846938   19.557196    ( 0.0000,  0.0000,  0.0000)
  73 O      5.362285    6.791249   20.673554    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874837    1.472186   14.188546    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156139    3.693315   14.194525    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446356    1.473069   14.201057    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732894    3.690821   14.199241    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009378    4.420219   16.329770    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.730318    2.201558   16.326223    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443608    4.427991   16.269922    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154977    2.196632   16.305578    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445133    5.927092   14.199018    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730027    8.145737   14.204148    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010269    5.917861   14.206271    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.294543    8.148900   14.195273    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.298658    6.651384   16.294707    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.010819    8.872347   16.332640    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728118    6.653133   16.329322    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011989    1.464556   14.204449    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294783    3.697601   14.196312    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867225    4.427367   16.294963    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298213    2.197476   16.294682    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876264    5.921698   14.197046    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159048    8.148195   14.192743    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.441340    8.880858   16.291741    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156607    6.657484   16.300195    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868182    8.880063   16.277307    ( 0.0000,  0.0000,  0.0000)
 122 H      8.091428    1.748783   19.670013    ( 0.0000,  0.0000,  0.0000)
 123 H     15.033481    2.618046   18.560229    ( 0.0000,  0.0000,  0.0000)
 124 H     13.753017    2.383256   20.099079    ( 0.0000,  0.0000,  0.0000)
 125 H     10.670667    4.587781   19.676241    ( 0.0000,  0.0000,  0.0000)
 126 H     11.871059    4.500672   18.534782    ( 0.0000,  0.0000,  0.0000)
 127 H      8.651218    3.965027   19.821258    ( 0.0000,  0.0000,  0.0000)
 128 H     12.336021    1.471361   20.053013    ( 0.0000,  0.0000,  0.0000)
 129 H     12.263521    3.215890   20.034114    ( 0.0000,  0.0000,  0.0000)
 130 H      8.758531    5.571903   19.821385    ( 0.0000,  0.0000,  0.0000)
 131 H     15.085422    7.080371   18.561973    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838976    6.807541   20.080183    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728023    9.025716   19.645471    ( 0.0000,  0.0000,  0.0000)
 134 H     11.893398    8.920105   18.554804    ( 0.0000,  0.0000,  0.0000)
 135 H      8.571462    8.430528   19.688535    ( 0.0000,  0.0000,  0.0000)
 136 H      9.117791    9.365811   18.536267    ( 0.0000,  0.0000,  0.0000)
 137 H     12.396677    5.860696   20.053096    ( 0.0000,  0.0000,  0.0000)
 138 H     12.322729    7.570340   20.083027    ( 0.0000,  0.0000,  0.0000)
 139 O     15.170033    2.574658   19.568320    ( 0.0000,  0.0000,  0.0000)
 140 O     11.737958    4.486675   19.544913    ( 0.0000,  0.0000,  0.0000)
 141 O      9.114867    0.395884   19.546234    ( 0.0000,  0.0000,  0.0000)
 142 O     12.750828    2.344302   20.437354    ( 0.0000,  0.0000,  0.0000)
 143 O     15.196785    7.024116   19.571549    ( 0.0000,  0.0000,  0.0000)
 144 O     11.754213    8.934978   19.563313    ( 0.0000,  0.0000,  0.0000)
 145 O      9.274989    4.725929   20.019465    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831264    6.725321   20.445128    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:06:24  -3.40   +inf  -537.169719    3             
iter:   2  21:07:22  -4.53  -3.12  -537.153406    2             
iter:   3  21:08:19  -5.23  -3.32  -537.149261    2             
iter:   4  21:09:17  -4.60  -3.39  -537.145902    2             
iter:   5  21:10:14  -5.10  -3.39  -537.142895    2             
iter:   6  21:11:11  -5.44  -3.55  -537.141130    2             
iter:   7  21:12:09  -5.69  -3.76  -537.140995    2             
iter:   8  21:13:06  -5.72  -3.91  -537.140659    2             
iter:   9  21:14:04  -6.06  -4.10  -537.140483    2             
iter:  10  21:15:01  -6.66  -4.28  -537.140450    2             
iter:  11  21:15:58  -6.32  -4.38  -537.140426    2             
iter:  12  21:16:56  -7.36  -4.49  -537.140396    2             
iter:  13  21:17:53  -7.36  -4.55  -537.140412    2             
iter:  14  21:18:51  -7.32  -4.64  -537.140379    2             
iter:  15  21:19:48  -7.84  -4.82  -537.140395    2             

Converged after 15 iterations.

Dipole moment: (92.359399, -28.777325, 0.957156) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1235.939641
Potential:     +926.264084
External:        +0.000000
XC:            -248.793792
Entropy (-ST):   -1.072132
Local:          +21.865022
--------------------------
Free energy:   -537.676461
Extrapolated:  -537.140395

Fermi level: -1.93722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02703    0.35528
  0   592     -2.01292    0.34035
  0   593     -1.91981    0.22830
  0   594     -1.89626    0.19951

  1   591     -2.08342    0.40592
  1   592     -2.01732    0.34510
  1   593     -1.99160    0.31635
  1   594     -1.98313    0.30641


No gap

Forces in eV/Ang:
  0 Cu   -0.00163   -0.00069    0.03621
  1 Cu    0.00139    0.00410    0.04600
  2 Cu    0.00289   -0.00034    0.04469
  3 Cu    0.00126    0.00101    0.04652
  4 Cu    0.00481   -0.00858   -0.01317
  5 Cu    0.00970   -0.00658   -0.00878
  6 Cu   -0.00419   -0.00971   -0.00091
  7 Cu   -0.00565   -0.01379    0.00832
  8 Cu    0.00085   -0.00506   -0.01600
  9 Cu   -0.00534   -0.00703   -0.01866
 10 Cu   -0.00356    0.00823   -0.01644
 11 Cu    0.00236   -0.00300   -0.02067
 12 Cu   -0.00521   -0.01565   -0.00439
 13 Cu    0.00188   -0.00060   -0.02902
 14 Cu   -0.00168   -0.00455   -0.00640
 15 Cu    0.00240   -0.00171   -0.02128
 16 Cu   -0.00091    0.00070    0.04639
 17 Cu   -0.00161    0.00100    0.03707
 18 Cu    0.00299    0.00028    0.03822
 19 Cu    0.00076   -0.00080    0.04182
 20 Cu   -0.00999   -0.01338   -0.00715
 21 Cu   -0.00571   -0.00911    0.00823
 22 Cu   -0.00429    0.00019   -0.00950
 23 Cu   -0.01114   -0.00022   -0.03546
 24 Cu   -0.00611    0.00322   -0.03246
 25 Cu   -0.01355   -0.00738   -0.04288
 26 Cu   -0.00266    0.00541   -0.04099
 27 Cu    0.00714   -0.00457    0.00801
 28 Cu   -0.00522    0.00290   -0.01921
 29 Cu   -0.01155    0.00445   -0.00543
 30 Cu    0.00136   -0.00022    0.04601
 31 Cu   -0.00083    0.00225    0.03706
 32 Cu   -0.01331   -0.00194   -0.02870
 33 Cu   -0.00321   -0.00162   -0.02704
 34 Cu   -0.00394    0.00136   -0.02812
 35 Cu   -0.00509   -0.00024   -0.01441
 36 Cu   -0.00327   -0.00079   -0.01241
 37 Cu   -0.00022    0.00270   -0.00451
 38 Cu    0.00041    0.00137    0.04513
 39 Cu    0.00138    0.00257    0.04703
 40 Cu   -0.00199   -0.00177   -0.02723
 41 Cu    0.01023   -0.00922   -0.00434
 42 Cu    0.01170   -0.00471   -0.00583
 43 Cu   -0.00142   -0.00918   -0.01962
 44 Cu   -0.01235   -0.00445   -0.02219
 45 Cu    0.00036    0.00204   -0.00877
 46 Cu   -0.00018   -0.00262   -0.00104
 47 Cu   -0.00191    0.00297   -0.00837
 48 H    -0.01152    0.02882    0.02072
 49 H    -0.00586    0.00938   -0.11507
 50 H    -0.02567   -0.00065    0.02282
 51 H     0.08488    0.02017   -0.02235
 52 H    -0.02386    0.01535    0.00134
 53 H    -0.01975    0.02077   -0.00867
 54 H    -0.00848    0.00808   -0.01413
 55 H     0.01195   -0.01504   -0.00624
 56 H     0.03088   -0.02833   -0.00407
 57 H    -0.03006    0.03063    0.02177
 58 H    -0.08275   -0.02240   -0.20121
 59 H     0.02010   -0.00094   -0.15147
 60 H     0.12152   -0.03175   -0.02220
 61 H    -0.03723   -0.02184    0.02522
 62 H     0.00311    0.03864   -0.00864
 63 H     0.01375   -0.00036   -0.04758
 64 H     0.13360    0.09634   -0.00576
 65 H     0.05414   -0.04004   -0.02104
 66 O     0.06287   -0.20123    0.16191
 67 O    -0.05614    0.01379   -0.02512
 68 O    -0.00476   -0.05007    0.02558
 69 O    -0.01724    0.00593   -0.07471
 70 O    -0.08577    0.06982    0.27559
 71 O    -0.10691    0.02694   -0.05793
 72 O     0.06048   -0.03370   -0.00332
 73 O    -0.19589   -0.10455   -0.11495
 74 Cu   -0.00064    0.00058    0.04077
 75 Cu    0.00127    0.00298    0.04750
 76 Cu    0.00123    0.00106    0.04449
 77 Cu   -0.00003    0.00074    0.04401
 78 Cu    0.00140   -0.00405   -0.01706
 79 Cu    0.01276   -0.00508   -0.02936
 80 Cu   -0.00134   -0.01810   -0.01783
 81 Cu    0.00073   -0.01067   -0.00372
 82 Cu    0.00320   -0.00216   -0.01459
 83 Cu   -0.00033    0.00163    0.00155
 84 Cu   -0.00041    0.00250   -0.01338
 85 Cu    0.00892    0.00139   -0.01353
 86 Cu    0.00542    0.00732   -0.01980
 87 Cu   -0.00456   -0.00949   -0.01765
 88 Cu    0.00315   -0.00081    0.00812
 89 Cu   -0.00196    0.00259   -0.01176
 90 Cu   -0.00095   -0.00001    0.04863
 91 Cu   -0.00014    0.00202    0.03981
 92 Cu    0.00122    0.00286    0.03907
 93 Cu    0.00049   -0.00109    0.04685
 94 Cu   -0.00794   -0.01771   -0.00914
 95 Cu   -0.00004   -0.00778    0.00107
 96 Cu   -0.00886    0.00049   -0.01217
 97 Cu    0.01020    0.00203   -0.01273
 98 Cu    0.01477   -0.00511   -0.00807
 99 Cu    0.00097   -0.00185   -0.01326
100 Cu   -0.00344    0.00018   -0.00683
101 Cu   -0.00963   -0.00492   -0.00902
102 Cu   -0.00907    0.00125   -0.01525
103 Cu    0.00259   -0.00003   -0.02489
104 Cu    0.00058   -0.00041    0.04624
105 Cu   -0.00029    0.00325    0.03935
106 Cu   -0.00633   -0.00047   -0.01709
107 Cu   -0.00605    0.00405   -0.03751
108 Cu   -0.00075   -0.00182   -0.00616
109 Cu    0.00007   -0.00115   -0.01017
110 Cu    0.00379   -0.00561    0.00112
111 Cu   -0.00172    0.00306   -0.00859
112 Cu    0.00096    0.00193    0.04174
113 Cu    0.00168   -0.00003    0.04544
114 Cu   -0.00524   -0.01147   -0.02312
115 Cu    0.00802   -0.00555   -0.02143
116 Cu    0.00506   -0.00525   -0.01711
117 Cu    0.00608   -0.00073   -0.01942
118 Cu    0.00189   -0.00356   -0.03168
119 Cu    0.00367    0.00195   -0.00956
120 Cu    0.00512   -0.00083   -0.01607
121 Cu    0.00242    0.00403   -0.00639
122 H    -0.06004    0.12843   -0.03214
123 H     0.01268    0.01904    0.02338
124 H    -0.03294    0.04757    0.03492
125 H    -0.05889   -0.03107    0.05924
126 H    -0.03730   -0.03995    0.17324
127 H     0.05819    0.10355    0.02720
128 H     0.02434    0.11497    0.05787
129 H    -0.03677    0.02051   -0.01608
130 H    -0.05132   -0.02179    0.00150
131 H    -0.03183    0.02866   -0.05450
132 H    -0.04760   -0.01298    0.00807
133 H    -0.01829   -0.03096    0.02784
134 H     0.03363   -0.00636   -0.01743
135 H     0.07598    0.06421   -0.03760
136 H     0.01409   -0.00094   -0.08782
137 H    -0.04229   -0.05667   -0.00436
138 H     0.05161   -0.08900    0.03972
139 O     0.01098   -0.06124   -0.02543
140 O     0.04363    0.05588   -0.19410
141 O    -0.12570   -0.06538    0.10925
142 O    -0.03804   -0.18320   -0.04509
143 O     0.03203   -0.08837    0.01731
144 O     0.03829   -0.01388   -0.00529
145 O    -0.05688   -0.11430    0.05945
146 O     0.07689    0.18719   -0.03770

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    OCu |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.162219    1.469559   14.191725    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444791    3.691419   14.193511    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730725    1.471589   14.199635    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016622    3.692309   14.200013    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295441    4.422737   16.313336    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014051    2.199767   16.316440    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724107    4.424587   16.289315    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438718    2.195155   16.310091    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730305    5.923525   14.201480    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017445    8.143991   14.202375    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296523    5.917193   14.198903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582830    8.149985   14.188843    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582941    6.654049   16.268371    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295176    8.875812   16.314136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012273    6.649693   16.313006    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298329    1.466355   14.199139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584185    3.699185   14.195367    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155184    4.423419   16.285231    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586357    2.198458   16.280127    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161672    5.922043   14.191545    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445094    8.143004   14.193862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724561    8.877136   16.288711    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438657    6.646664   16.309995    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155003    8.874473   16.285130    ( 0.0000,  0.0000,  0.0000)
  48 H      0.329985    1.737153   19.676711    ( 0.0000,  0.0000,  0.0000)
  49 H      7.410109    2.656330   18.546523    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141999    2.403928   20.102014    ( 0.0000,  0.0000,  0.0000)
  51 H      3.047903    4.569404   19.683464    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204796    4.523198   18.597176    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776825    4.006334   19.694900    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374807    4.881182   18.545627    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698497    1.466925   20.079454    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637718    3.187072   20.105104    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354363    6.187077   19.677851    ( 0.0000,  0.0000,  0.0000)
  58 H      7.539629    6.969587   18.601912    ( 0.0000,  0.0000,  0.0000)
  59 H      6.814058    6.891811   20.030520    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060193    9.103991   19.664616    ( 0.0000,  0.0000,  0.0000)
  61 H      4.232712    8.992609   18.595653    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807681    8.467702   19.716003    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361055    9.339913   18.542088    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866729    5.982409   20.310026    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815273    7.568213   20.323477    ( 0.0000,  0.0000,  0.0000)
  66 O      7.515796    2.585318   19.561858    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054394    4.483810   19.596069    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327219    0.404218   19.545727    ( 0.0000,  0.0000,  0.0000)
  69 O      5.136551    2.336686   20.470939    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739974    6.990935   19.582964    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074347    9.050833   19.596357    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321125    4.840287   19.548386    ( 0.0000,  0.0000,  0.0000)
  73 O      5.330943    6.785448   20.668852    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874882    1.471354   14.186616    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.157019    3.693828   14.193658    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446127    1.472481   14.198195    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733753    3.690303   14.197391    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010427    4.419408   16.323199    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.729608    2.198824   16.319894    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443445    4.427201   16.271674    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153483    2.195728   16.301853    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446977    5.925217   14.195955    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.732576    8.144146   14.201744    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.011675    5.915940   14.203150    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293375    8.146890   14.193589    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.297619    6.648703   16.293213    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.010069    8.870961   16.329369    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727927    6.651070   16.321179    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.012344    1.463173   14.202678    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294573    3.695229   14.193813    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867083    4.426312   16.289922    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298435    2.196275   16.292007    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876399    5.920996   14.192313    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160199    8.145808   14.187901    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440338    8.878449   16.287464    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155865    6.654264   16.293495    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866964    8.876989   16.272556    ( 0.0000,  0.0000,  0.0000)
 122 H      8.092022    1.748565   19.668341    ( 0.0000,  0.0000,  0.0000)
 123 H     15.039085    2.621729   18.557087    ( 0.0000,  0.0000,  0.0000)
 124 H     13.758391    2.389125   20.097030    ( 0.0000,  0.0000,  0.0000)
 125 H     10.671776    4.584486   19.680180    ( 0.0000,  0.0000,  0.0000)
 126 H     11.875269    4.495575   18.540205    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648102    3.978116   19.810143    ( 0.0000,  0.0000,  0.0000)
 128 H     12.343177    1.478952   20.058308    ( 0.0000,  0.0000,  0.0000)
 129 H     12.266617    3.209071   20.042960    ( 0.0000,  0.0000,  0.0000)
 130 H      8.735753    5.573528   19.800882    ( 0.0000,  0.0000,  0.0000)
 131 H     15.080783    7.082072   18.558838    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837206    6.804976   20.079078    ( 0.0000,  0.0000,  0.0000)
 133 H     10.724122    9.018256   19.651479    ( 0.0000,  0.0000,  0.0000)
 134 H     11.894518    8.920769   18.551268    ( 0.0000,  0.0000,  0.0000)
 135 H      8.562940    8.431189   19.685869    ( 0.0000,  0.0000,  0.0000)
 136 H      9.113099    9.362177   18.530213    ( 0.0000,  0.0000,  0.0000)
 137 H     12.392834    5.859480   20.054266    ( 0.0000,  0.0000,  0.0000)
 138 H     12.325368    7.569861   20.086516    ( 0.0000,  0.0000,  0.0000)
 139 O     15.173325    2.571762   19.569740    ( 0.0000,  0.0000,  0.0000)
 140 O     11.734692    4.491381   19.540613    ( 0.0000,  0.0000,  0.0000)
 141 O      9.106133    0.394616   19.550288    ( 0.0000,  0.0000,  0.0000)
 142 O     12.747494    2.337740   20.434465    ( 0.0000,  0.0000,  0.0000)
 143 O     15.198701    7.014641   19.561784    ( 0.0000,  0.0000,  0.0000)
 144 O     11.760161    8.933676   19.563363    ( 0.0000,  0.0000,  0.0000)
 145 O      9.262530    4.738947   20.001348    ( 0.0000,  0.0000,  0.0000)
 146 O     12.838670    6.730734   20.443865    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:21:24  -2.98   +inf  -537.271399    3             
iter:   2  21:22:21  -3.96  -2.79  -537.176373    3             
iter:   3  21:23:18  -4.54  -3.00  -537.157484    2             
iter:   4  21:24:16  -4.37  -3.10  -537.149051    3             
iter:   5  21:25:13  -4.46  -3.19  -537.136039    3             
iter:   6  21:26:10  -4.90  -3.25  -537.130914    3             
iter:   7  21:27:07  -5.42  -3.45  -537.129789    3             
iter:   8  21:28:05  -5.06  -3.58  -537.129692    3             
iter:   9  21:29:02  -5.89  -3.74  -537.128557    3             
iter:  10  21:29:59  -5.72  -3.88  -537.128234    2             
iter:  11  21:30:57  -6.49  -4.05  -537.128223    2             
iter:  12  21:31:54  -6.71  -4.18  -537.128099    2             
iter:  13  21:32:51  -6.70  -4.26  -537.128174    2             
iter:  14  21:33:48  -6.85  -4.36  -537.128167    2             
iter:  15  21:34:46  -7.78  -4.47  -537.128181    2             

Converged after 15 iterations.

Dipole moment: (92.514835, -28.474390, 0.955753) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.750809
Potential:     +923.178746
External:        +0.000000
XC:            -249.887750
Entropy (-ST):   -1.071744
Local:          +21.867505
--------------------------
Free energy:   -537.664053
Extrapolated:  -537.128181

Fermi level: -1.93807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02788    0.35528
  0   592     -2.01322    0.33975
  0   593     -1.91915    0.22641
  0   594     -1.89915    0.20195

  1   591     -2.08412    0.40580
  1   592     -2.01857    0.34551
  1   593     -1.99368    0.31777
  1   594     -1.98264    0.30480


No gap

Forces in eV/Ang:
  0 Cu   -0.00208   -0.00080    0.03438
  1 Cu    0.00129    0.00382    0.04472
  2 Cu    0.00218   -0.00027    0.04087
  3 Cu    0.00047    0.00083    0.04339
  4 Cu    0.00430   -0.00858   -0.02838
  5 Cu    0.00897   -0.00925   -0.02316
  6 Cu   -0.00411   -0.01080   -0.01459
  7 Cu   -0.00581   -0.01340   -0.00864
  8 Cu    0.00191   -0.00284   -0.00770
  9 Cu    0.00177   -0.00358   -0.01058
 10 Cu    0.00384    0.00326   -0.00330
 11 Cu   -0.00102   -0.00598   -0.00756
 12 Cu   -0.00127   -0.01102    0.00048
 13 Cu    0.00550   -0.00024   -0.01488
 14 Cu    0.00175   -0.00414   -0.01872
 15 Cu    0.00780   -0.00140   -0.01407
 16 Cu   -0.00155    0.00029    0.04476
 17 Cu   -0.00144    0.00156    0.03553
 18 Cu    0.00227    0.00075    0.03586
 19 Cu   -0.00036   -0.00051    0.03986
 20 Cu   -0.01222   -0.01414   -0.02513
 21 Cu   -0.00814   -0.00935   -0.00824
 22 Cu   -0.00587   -0.00049   -0.02320
 23 Cu   -0.00114   -0.00132   -0.01920
 24 Cu   -0.00184    0.00447   -0.01520
 25 Cu   -0.00448   -0.00009   -0.02103
 26 Cu   -0.00346    0.00791   -0.01399
 27 Cu   -0.00179   -0.00100   -0.01410
 28 Cu    0.00021    0.00540   -0.00760
 29 Cu    0.00204    0.00313    0.00095
 30 Cu    0.00135    0.00020    0.04494
 31 Cu   -0.00041    0.00140    0.03596
 32 Cu   -0.01249   -0.00127   -0.04266
 33 Cu   -0.00464   -0.00419   -0.04089
 34 Cu   -0.00292    0.00068   -0.01381
 35 Cu   -0.00210   -0.00691   -0.00595
 36 Cu   -0.00208   -0.00538   -0.02297
 37 Cu    0.00074   -0.00440    0.00428
 38 Cu   -0.00030    0.00148    0.04067
 39 Cu    0.00092    0.00260    0.04375
 40 Cu   -0.00466   -0.00371   -0.03971
 41 Cu    0.00697   -0.00851   -0.02032
 42 Cu    0.00959   -0.00734   -0.02213
 43 Cu    0.00157   -0.00473   -0.00725
 44 Cu    0.00088    0.00025   -0.01408
 45 Cu    0.00208    0.00489   -0.01540
 46 Cu    0.00192    0.00191   -0.00516
 47 Cu   -0.00427   -0.00105   -0.01847
 48 H     0.06737   -0.09259    0.00310
 49 H     0.01551   -0.01767    0.31710
 50 H    -0.20200   -0.03557    0.08895
 51 H     0.00798    0.00696    0.01758
 52 H     0.00754    0.00237    0.00882
 53 H    -0.09925   -0.17203    0.01131
 54 H     0.00867    0.00614   -0.37959
 55 H    -0.05886   -0.00382   -0.02011
 56 H    -0.08422    0.02102   -0.05297
 57 H     0.19756   -0.28368   -0.02670
 58 H    -0.02912   -0.00106   -0.05898
 59 H    -0.12326    0.03580    0.01547
 60 H     0.13554   -0.01783    0.02097
 61 H    -0.01295   -0.01019    0.14208
 62 H    -0.14122   -0.23588    0.00376
 63 H     0.00190   -0.01282   -0.40268
 64 H    -0.11713   -0.06846   -0.10137
 65 H    -0.05857   -0.04566   -0.06008
 66 O    -0.05000    0.01017   -0.34411
 67 O    -0.00918    0.04362   -0.07345
 68 O     0.17516    0.24648    0.42234
 69 O     0.41156   -0.02608   -0.05414
 70 O     0.06337   -0.02838   -0.01438
 71 O    -0.15834   -0.02671   -0.23014
 72 O     0.14948    0.18152    0.40158
 73 O     0.26043    0.06041    0.03368
 74 Cu    0.00009    0.00127    0.03737
 75 Cu    0.00174    0.00235    0.04362
 76 Cu    0.00224    0.00178    0.04280
 77 Cu    0.00096   -0.00035    0.04141
 78 Cu    0.00125   -0.00438   -0.02542
 79 Cu    0.01278   -0.00478   -0.04142
 80 Cu   -0.00246   -0.02073   -0.02785
 81 Cu    0.00050   -0.01146   -0.01306
 82 Cu   -0.00021   -0.00213   -0.00580
 83 Cu   -0.00216   -0.00556    0.00321
 84 Cu    0.00064   -0.00230   -0.00434
 85 Cu    0.00229   -0.00274   -0.00789
 86 Cu   -0.00547   -0.00299   -0.00156
 87 Cu   -0.00931   -0.00166   -0.00129
 88 Cu    0.00486   -0.01068   -0.01222
 89 Cu    0.00158   -0.00456    0.00059
 90 Cu   -0.00067   -0.00036    0.04386
 91 Cu   -0.00067    0.00197    0.03505
 92 Cu    0.00251    0.00214    0.03521
 93 Cu    0.00135   -0.00065    0.04261
 94 Cu   -0.00749   -0.01860   -0.02166
 95 Cu    0.00108   -0.00977   -0.01199
 96 Cu   -0.00948   -0.00262   -0.02700
 97 Cu    0.00399    0.00349   -0.00399
 98 Cu   -0.00167    0.00235   -0.00495
 99 Cu   -0.00220    0.00009   -0.01202
100 Cu    0.00103    0.00292   -0.00309
101 Cu   -0.00789    0.00335   -0.02156
102 Cu   -0.01068    0.00114   -0.01007
103 Cu   -0.00112    0.00454   -0.00578
104 Cu    0.00011    0.00008    0.04194
105 Cu   -0.00127    0.00303    0.03500
106 Cu   -0.00898   -0.00294   -0.02819
107 Cu   -0.00474    0.00321   -0.04333
108 Cu   -0.00425   -0.00041   -0.00474
109 Cu    0.00027   -0.00106   -0.00766
110 Cu   -0.00085   -0.01086    0.01811
111 Cu   -0.00889    0.00254   -0.00568
112 Cu    0.00152    0.00120    0.04009
113 Cu    0.00276    0.00070    0.04280
114 Cu   -0.00463   -0.01148   -0.04271
115 Cu    0.01146   -0.00586   -0.03472
116 Cu    0.00707   -0.00736   -0.02949
117 Cu   -0.00180   -0.00030    0.00032
118 Cu   -0.00003    0.00677   -0.01169
119 Cu   -0.00036    0.00620   -0.00459
120 Cu    0.00654    0.00968   -0.00486
121 Cu    0.00636    0.01296    0.00700
122 H    -0.00519   -0.01799    0.03040
123 H     0.03874   -0.01775    0.14890
124 H    -0.13045   -0.01871    0.06515
125 H    -0.07492    0.04139   -0.04152
126 H    -0.05114   -0.01459   -0.11775
127 H    -0.08986   -0.11465    0.00200
128 H    -0.21663   -0.34808   -0.17995
129 H    -0.11283    0.04555   -0.06564
130 H    -0.06743    0.12433   -0.00747
131 H     0.00007   -0.02867   -0.20437
132 H     0.08023    0.01825   -0.05613
133 H     0.27375   -0.03175   -0.02668
134 H     0.00872   -0.00977    0.09351
135 H     0.01498    0.02873    0.00376
136 H     0.02122   -0.01024    0.23389
137 H     0.07065    0.11839    0.06451
138 H     0.03308    0.04609   -0.02529
139 O    -0.18723    0.10678   -0.12898
140 O     0.09637    0.02737    0.21863
141 O    -0.02687   -0.03548   -0.26870
142 O     0.44428    0.34815    0.20569
143 O    -0.21279    0.34409    0.24406
144 O    -0.31567   -0.02135   -0.07167
145 O     0.12483   -0.05467    0.21110
146 O    -0.20276   -0.19009    0.01351

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    OCu |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.163197    1.470954   14.193805    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446137    3.692704   14.195684    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732200    1.472105   14.202925    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017223    3.692384   14.202899    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296149    4.424406   16.315576    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014800    2.201259   16.322623    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725067    4.425991   16.291985    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439661    2.196423   16.314211    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732692    5.924154   14.204779    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019330    8.144351   14.206243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297982    5.918020   14.201543    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583135    8.151461   14.192382    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582765    6.655847   16.267454    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295881    8.877478   16.319893    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014111    6.650652   16.317710    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298460    1.466754   14.202037    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584718    3.699216   14.197034    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155783    4.424622   16.287409    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586955    2.198645   16.280773    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162791    5.923683   14.193683    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447394    8.144225   14.195812    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725506    8.878334   16.291331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439673    6.648113   16.312077    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155631    8.875200   16.286802    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330257    1.736420   19.674017    ( 0.0000,  0.0000,  0.0000)
  49 H      7.411411    2.657953   18.549610    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139635    2.406049   20.100779    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045118    4.570156   19.687583    ( 0.0000,  0.0000,  0.0000)
  52 H      4.211059    4.529696   18.604312    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778411    4.002887   19.697609    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377069    4.880215   18.543892    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697666    1.472150   20.085954    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636177    3.191104   20.109246    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356995    6.183521   19.676460    ( 0.0000,  0.0000,  0.0000)
  58 H      7.553192    6.965283   18.608253    ( 0.0000,  0.0000,  0.0000)
  59 H      6.829909    6.894679   20.043190    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060226    9.106889   19.667200    ( 0.0000,  0.0000,  0.0000)
  61 H      4.240539    8.993152   18.602536    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808819    8.463645   19.718128    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360302    9.341382   18.542434    ( 0.0000,  0.0000,  0.0000)
  64 H      4.862311    5.988637   20.326785    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823428    7.570163   20.336201    ( 0.0000,  0.0000,  0.0000)
  66 O      7.519772    2.591004   19.556430    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053848    4.489776   19.602084    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328913    0.407778   19.552930    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143436    2.340394   20.474511    ( 0.0000,  0.0000,  0.0000)
  70 O      7.756711    6.983736   19.585933    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074245    9.049719   19.599612    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319837    4.844460   19.553913    ( 0.0000,  0.0000,  0.0000)
  73 O      5.350608    6.789088   20.671802    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874854    1.471876   14.187827    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156467    3.693506   14.194202    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446271    1.472850   14.199990    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733214    3.690628   14.198552    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009769    4.419917   16.327322    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.730054    2.200539   16.323865    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443547    4.427697   16.270574    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154420    2.196295   16.304191    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445820    5.926393   14.197877    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730977    8.145144   14.203252    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010793    5.917145   14.205108    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.294108    8.148151   14.194645    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.298271    6.650385   16.294150    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.010540    8.871831   16.331421    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728047    6.652365   16.326288    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.012122    1.464041   14.203789    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294705    3.696717   14.195381    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867172    4.426974   16.293085    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298296    2.197028   16.293686    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876314    5.921437   14.195283    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159477    8.147306   14.190939    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440967    8.879961   16.290148    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156330    6.656284   16.297699    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867728    8.878918   16.275537    ( 0.0000,  0.0000,  0.0000)
 122 H      8.091649    1.748702   19.669390    ( 0.0000,  0.0000,  0.0000)
 123 H     15.035568    2.619418   18.559058    ( 0.0000,  0.0000,  0.0000)
 124 H     13.755019    2.385443   20.098315    ( 0.0000,  0.0000,  0.0000)
 125 H     10.671080    4.586553   19.677708    ( 0.0000,  0.0000,  0.0000)
 126 H     11.872627    4.498773   18.536803    ( 0.0000,  0.0000,  0.0000)
 127 H      8.650057    3.969904   19.817117    ( 0.0000,  0.0000,  0.0000)
 128 H     12.338687    1.474189   20.054986    ( 0.0000,  0.0000,  0.0000)
 129 H     12.264674    3.213349   20.037410    ( 0.0000,  0.0000,  0.0000)
 130 H      8.750045    5.572508   19.813746    ( 0.0000,  0.0000,  0.0000)
 131 H     15.083694    7.081005   18.560805    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838317    6.806586   20.079771    ( 0.0000,  0.0000,  0.0000)
 133 H     10.726570    9.022936   19.647709    ( 0.0000,  0.0000,  0.0000)
 134 H     11.893815    8.920352   18.553487    ( 0.0000,  0.0000,  0.0000)
 135 H      8.568287    8.430775   19.687541    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116043    9.364457   18.534012    ( 0.0000,  0.0000,  0.0000)
 137 H     12.395245    5.860243   20.053532    ( 0.0000,  0.0000,  0.0000)
 138 H     12.323712    7.570162   20.084327    ( 0.0000,  0.0000,  0.0000)
 139 O     15.171260    2.573579   19.568849    ( 0.0000,  0.0000,  0.0000)
 140 O     11.736741    4.488428   19.543311    ( 0.0000,  0.0000,  0.0000)
 141 O      9.111614    0.395411   19.547744    ( 0.0000,  0.0000,  0.0000)
 142 O     12.749586    2.341857   20.436278    ( 0.0000,  0.0000,  0.0000)
 143 O     15.197499    7.020586   19.567911    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756429    8.934493   19.563332    ( 0.0000,  0.0000,  0.0000)
 145 O      9.270347    4.730779   20.012715    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834023    6.727338   20.444658    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:36:21  -3.37   +inf  -537.216215    3             
iter:   2  21:37:19  -4.21  -2.98  -537.170144    3             
iter:   3  21:38:16  -4.76  -3.13  -537.162490    2             
iter:   4  21:39:14  -4.85  -3.21  -537.154065    3             
iter:   5  21:40:11  -4.81  -3.43  -537.151009    3             
iter:   6  21:41:08  -5.17  -3.51  -537.148750    3             
iter:   7  21:42:06  -5.71  -3.66  -537.148101    2             
iter:   8  21:43:03  -5.42  -3.78  -537.147975    3             
iter:   9  21:44:01  -5.98  -3.94  -537.147618    2             
iter:  10  21:44:58  -6.31  -4.10  -537.147652    2             
iter:  11  21:45:55  -6.52  -4.22  -537.147716    2             
iter:  12  21:46:53  -7.07  -4.32  -537.147565    2             
iter:  13  21:47:50  -7.09  -4.44  -537.147593    2             
iter:  14  21:48:48  -6.92  -4.58  -537.147581    2             
iter:  15  21:49:45  -8.16  -4.73  -537.147563    2             

Converged after 15 iterations.

Dipole moment: (92.418711, -28.667130, 0.956740) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1234.579067
Potential:     +925.287357
External:        +0.000000
XC:            -249.179322
Entropy (-ST):   -1.071967
Local:          +21.859451
--------------------------
Free energy:   -537.683547
Extrapolated:  -537.147563

Fermi level: -1.93705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02685    0.35527
  0   592     -2.01254    0.34012
  0   593     -1.91908    0.22759
  0   594     -1.89684    0.20040

  1   591     -2.08319    0.40587
  1   592     -2.01729    0.34524
  1   593     -1.99184    0.31682
  1   594     -1.98254    0.30590


No gap

Forces in eV/Ang:
  0 Cu   -0.00103   -0.00087    0.03771
  1 Cu    0.00203    0.00427    0.04713
  2 Cu    0.00302   -0.00061    0.04693
  3 Cu    0.00177    0.00120    0.04852
  4 Cu    0.00424   -0.00823   -0.01884
  5 Cu    0.00902   -0.00768   -0.01341
  6 Cu   -0.00397   -0.00984   -0.00674
  7 Cu   -0.00624   -0.01337    0.00154
  8 Cu    0.00078   -0.00491   -0.01313
  9 Cu   -0.00286   -0.00499   -0.01570
 10 Cu   -0.00150    0.00612   -0.01213
 11 Cu    0.00054   -0.00297   -0.01667
 12 Cu   -0.00660   -0.01304   -0.00439
 13 Cu    0.00160   -0.00081   -0.02169
 14 Cu   -0.00210   -0.00200   -0.00920
 15 Cu    0.00296   -0.00220   -0.01757
 16 Cu   -0.00068    0.00063    0.04687
 17 Cu   -0.00159    0.00093    0.03680
 18 Cu    0.00354    0.00054    0.03977
 19 Cu    0.00108   -0.00102    0.04240
 20 Cu   -0.01136   -0.01395   -0.01438
 21 Cu   -0.00714   -0.00951    0.00178
 22 Cu   -0.00505   -0.00083   -0.01554
 23 Cu   -0.00776   -0.00039   -0.02805
 24 Cu   -0.00437    0.00268   -0.02459
 25 Cu   -0.01071   -0.00385   -0.03310
 26 Cu   -0.00330    0.00613   -0.02993
 27 Cu    0.00153   -0.00235   -0.00903
 28 Cu   -0.00573    0.00288   -0.01948
 29 Cu   -0.01003    0.00394   -0.00716
 30 Cu    0.00172   -0.00016    0.04621
 31 Cu   -0.00058    0.00229    0.03768
 32 Cu   -0.01280   -0.00083   -0.03438
 33 Cu   -0.00383   -0.00239   -0.03117
 34 Cu   -0.00299    0.00032   -0.02445
 35 Cu   -0.00365   -0.00248   -0.01336
 36 Cu   -0.00295   -0.00165   -0.01446
 37 Cu   -0.00120    0.00004   -0.00125
 38 Cu    0.00049    0.00167    0.04713
 39 Cu    0.00184    0.00233    0.04889
 40 Cu   -0.00301   -0.00272   -0.03062
 41 Cu    0.00824   -0.00926   -0.00999
 42 Cu    0.01059   -0.00563   -0.01112
 43 Cu    0.00030   -0.00697   -0.01439
 44 Cu   -0.00822   -0.00327   -0.01839
 45 Cu   -0.00096    0.00140   -0.00857
 46 Cu    0.00034   -0.00037   -0.00275
 47 Cu   -0.00233    0.00007   -0.01037
 48 H     0.01733   -0.01597    0.01259
 49 H     0.00302    0.00015    0.04958
 50 H    -0.09378   -0.01319    0.04805
 51 H     0.05570    0.01497   -0.00738
 52 H    -0.01095    0.01222    0.00590
 53 H    -0.04761   -0.05090   -0.00237
 54 H    -0.00179    0.00587   -0.14503
 55 H    -0.01495   -0.00810   -0.01023
 56 H    -0.01240   -0.01111   -0.02162
 57 H     0.05082   -0.08197    0.00038
 58 H    -0.05941   -0.01642   -0.14603
 59 H    -0.03033    0.01338   -0.08730
 60 H     0.12672   -0.02600   -0.00626
 61 H    -0.02686   -0.01767    0.07006
 62 H    -0.04812   -0.06208   -0.00573
 63 H     0.00847   -0.00527   -0.17520
 64 H     0.03299    0.03517   -0.03754
 65 H     0.01172   -0.04231   -0.03327
 66 O     0.01756   -0.13263   -0.02533
 67 O    -0.03914    0.01287   -0.04698
 68 O     0.06333    0.06122    0.16423
 69 O     0.14525   -0.00465   -0.07400
 70 O    -0.03364    0.04111    0.16379
 71 O    -0.12563    0.01131   -0.12395
 72 O     0.09392    0.04719    0.13607
 73 O    -0.01419   -0.04209   -0.06821
 74 Cu   -0.00103    0.00069    0.04120
 75 Cu    0.00066    0.00303    0.04896
 76 Cu    0.00115    0.00139    0.04435
 77 Cu   -0.00038    0.00078    0.04462
 78 Cu    0.00131   -0.00431   -0.01954
 79 Cu    0.01315   -0.00413   -0.03362
 80 Cu   -0.00170   -0.01919   -0.02052
 81 Cu    0.00095   -0.01072   -0.00611
 82 Cu    0.00272   -0.00236   -0.01370
 83 Cu   -0.00010   -0.00205    0.00161
 84 Cu    0.00024    0.00155   -0.01151
 85 Cu    0.00591   -0.00144   -0.01119
 86 Cu    0.00266    0.00304   -0.01173
 87 Cu   -0.00347   -0.00558   -0.01340
 88 Cu    0.00857   -0.00485   -0.00594
 89 Cu    0.00119   -0.00172   -0.01138
 90 Cu   -0.00141    0.00018    0.05005
 91 Cu   -0.00041    0.00177    0.04172
 92 Cu    0.00091    0.00282    0.03960
 93 Cu    0.00015   -0.00121    0.04768
 94 Cu   -0.00716   -0.01795   -0.01320
 95 Cu    0.00074   -0.00896   -0.00377
 96 Cu   -0.00869   -0.00063   -0.01693
 97 Cu    0.00803    0.00186   -0.00976
 98 Cu    0.00912   -0.00115   -0.00853
 99 Cu    0.00047   -0.00106   -0.01299
100 Cu   -0.00105    0.00147   -0.00522
101 Cu   -0.00761   -0.00140   -0.01143
102 Cu   -0.00693    0.00126   -0.01330
103 Cu    0.00452    0.00105   -0.01672
104 Cu    0.00003   -0.00053    0.04802
105 Cu   -0.00070    0.00340    0.04137
106 Cu   -0.00725   -0.00155   -0.01980
107 Cu   -0.00534    0.00370   -0.04016
108 Cu   -0.00248   -0.00123   -0.00638
109 Cu    0.00014   -0.00139   -0.00959
110 Cu    0.00089   -0.00727    0.00084
111 Cu   -0.00461    0.00343   -0.00534
112 Cu    0.00095    0.00172    0.04217
113 Cu    0.00155   -0.00009    0.04519
114 Cu   -0.00502   -0.01145   -0.03112
115 Cu    0.01004   -0.00545   -0.02671
116 Cu    0.00603   -0.00704   -0.02252
117 Cu    0.00262   -0.00039   -0.01174
118 Cu    0.00096    0.00125   -0.02569
119 Cu    0.00314    0.00398   -0.00580
120 Cu    0.00653    0.00476   -0.01497
121 Cu    0.00450    0.00661   -0.00365
122 H    -0.04108    0.07429   -0.00774
123 H     0.02171    0.00513    0.07073
124 H    -0.06886    0.02262    0.04607
125 H    -0.06414   -0.00279    0.02035
126 H    -0.04380   -0.02849    0.06722
127 H     0.00481    0.02313    0.01981
128 H    -0.06286   -0.04958   -0.02803
129 H    -0.06478    0.02959   -0.03590
130 H    -0.05306    0.03114    0.00141
131 H    -0.01840    0.00604   -0.10887
132 H    -0.00223   -0.00134   -0.01523
133 H     0.09327   -0.03118    0.00665
134 H     0.02419   -0.00817    0.02380
135 H     0.05528    0.05165   -0.02201
136 H     0.01782   -0.00457    0.03451
137 H     0.00037    0.00894    0.02140
138 H     0.04525   -0.03912    0.01509
139 O    -0.06407    0.00262   -0.07226
140 O     0.06896    0.05241   -0.04843
141 O    -0.08602   -0.05566   -0.03498
142 O     0.12729    0.00599    0.04081
143 O    -0.05736    0.06489    0.09649
144 O    -0.10264   -0.02222   -0.03463
145 O     0.00622   -0.10046    0.10241
146 O    -0.02972    0.05183   -0.02158

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
  /   |                                     |  
 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    OCu |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.162336    1.469329   14.190191    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444280    3.691180   14.191454    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730486    1.472480   14.198269    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016671    3.691978   14.197509    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294433    4.422056   16.311146    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014205    2.199904   16.313264    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723623    4.425207   16.287056    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438739    2.195087   16.307374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729602    5.923829   14.198448    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017333    8.144099   14.199740    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295209    5.916835   14.194317    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582615    8.150974   14.184578    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582525    6.654405   16.264176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293946    8.876401   16.310478    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010919    6.650224   16.312042    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298004    1.466490   14.195661    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584445    3.699389   14.194312    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155065    4.423828   16.283369    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586335    2.198492   16.278041    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161818    5.921815   14.189852    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444138    8.142826   14.191548    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724246    8.877251   16.286163    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438847    6.646964   16.309482    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155024    8.874715   16.283654    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332717    1.735196   19.677247    ( 0.0000,  0.0000,  0.0000)
  49 H      7.411384    2.655958   18.552925    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138164    2.402347   20.104700    ( 0.0000,  0.0000,  0.0000)
  51 H      3.049712    4.570630   19.682728    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203915    4.526082   18.596856    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773178    4.004006   19.694707    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374554    4.881952   18.537221    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696912    1.465897   20.079124    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637152    3.187118   20.103191    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357778    6.180971   19.678017    ( 0.0000,  0.0000,  0.0000)
  58 H      7.540684    6.967219   18.598817    ( 0.0000,  0.0000,  0.0000)
  59 H      6.811545    6.894325   20.025152    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065697    9.104153   19.663113    ( 0.0000,  0.0000,  0.0000)
  61 H      4.230405    8.990142   18.597683    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802459    8.462862   19.715466    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362125    9.339714   18.533420    ( 0.0000,  0.0000,  0.0000)
  64 H      4.870322    5.983299   20.306903    ( 0.0000,  0.0000,  0.0000)
  65 H      4.819310    7.563576   20.322933    ( 0.0000,  0.0000,  0.0000)
  66 O      7.512000    2.581472   19.557092    ( 0.0000,  0.0000,  0.0000)
  67 O      4.052443    4.481009   19.594497    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329919    0.407908   19.554145    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143289    2.336759   20.467490    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739706    6.995580   19.587264    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069106    9.056019   19.590320    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326108    4.842072   19.555653    ( 0.0000,  0.0000,  0.0000)
  73 O      5.343596    6.782370   20.665849    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875355    1.471223   14.183708    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156573    3.693760   14.194035    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446458    1.472961   14.196155    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.734741    3.690042   14.195193    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.011071    4.419865   16.321344    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.729726    2.198668   16.318174    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.445167    4.426932   16.267704    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154013    2.195673   16.299350    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.448069    5.925738   14.194097    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.733605    8.144221   14.200454    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.011626    5.916113   14.201692    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293374    8.147399   14.192690    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.297242    6.648902   16.291346    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.009813    8.871298   16.327183    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728868    6.651403   16.319146    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.012173    1.463187   14.201646    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294608    3.695523   14.192569    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867412    4.425971   16.291791    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298156    2.196767   16.290454    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877020    5.920439   14.191480    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160323    8.146323   14.184079    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.441280    8.879304   16.286026    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157099    6.655669   16.289736    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867530    8.877833   16.270172    ( 0.0000,  0.0000,  0.0000)
 122 H      8.093405    1.748007   19.668325    ( 0.0000,  0.0000,  0.0000)
 123 H     15.040625    2.622343   18.561932    ( 0.0000,  0.0000,  0.0000)
 124 H     13.751232    2.390813   20.102730    ( 0.0000,  0.0000,  0.0000)
 125 H     10.661147    4.586756   19.680850    ( 0.0000,  0.0000,  0.0000)
 126 H     11.870960    4.491749   18.541783    ( 0.0000,  0.0000,  0.0000)
 127 H      8.647834    3.973289   19.814627    ( 0.0000,  0.0000,  0.0000)
 128 H     12.336705    1.473062   20.055629    ( 0.0000,  0.0000,  0.0000)
 129 H     12.260925    3.208808   20.040318    ( 0.0000,  0.0000,  0.0000)
 130 H      8.737981    5.572898   19.803342    ( 0.0000,  0.0000,  0.0000)
 131 H     15.079701    7.083082   18.554769    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838018    6.805964   20.077601    ( 0.0000,  0.0000,  0.0000)
 133 H     10.729231    9.015228   19.651556    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897676    8.919682   18.553254    ( 0.0000,  0.0000,  0.0000)
 135 H      8.564954    8.431471   19.683878    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116286    9.362029   18.536043    ( 0.0000,  0.0000,  0.0000)
 137 H     12.392754    5.861069   20.057112    ( 0.0000,  0.0000,  0.0000)
 138 H     12.326775    7.570029   20.085846    ( 0.0000,  0.0000,  0.0000)
 139 O     15.168533    2.571402   19.566426    ( 0.0000,  0.0000,  0.0000)
 140 O     11.739665    4.498859   19.543952    ( 0.0000,  0.0000,  0.0000)
 141 O      9.099980    0.394580   19.545984    ( 0.0000,  0.0000,  0.0000)
 142 O     12.753619    2.344398   20.436707    ( 0.0000,  0.0000,  0.0000)
 143 O     15.195713    7.016494   19.564544    ( 0.0000,  0.0000,  0.0000)
 144 O     11.752224    8.931683   19.560815    ( 0.0000,  0.0000,  0.0000)
 145 O      9.268244    4.731286   20.010415    ( 0.0000,  0.0000,  0.0000)
 146 O     12.839063    6.729872   20.444684    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:51:21  -2.98   +inf  -537.514171    4             
iter:   2  21:52:18  -3.28  -2.57  -537.342580    4             
iter:   3  21:53:15  -4.01  -2.70  -537.176024    3             
iter:   4  21:54:13  -4.39  -3.06  -537.159941    3             
iter:   5  21:55:10  -4.87  -3.33  -537.154337    3             
iter:   6  21:56:07  -5.02  -3.51  -537.152766    3             
iter:   7  21:57:05  -5.90  -3.58  -537.151944    3             
iter:   8  21:58:02  -5.09  -3.66  -537.151392    3             
iter:   9  21:58:59  -6.11  -3.95  -537.150890    2             
iter:  10  21:59:56  -6.11  -3.93  -537.150779    2             
iter:  11  22:00:54  -6.40  -4.15  -537.150779    2             
iter:  12  22:01:51  -6.82  -4.24  -537.150875    3             
iter:  13  22:02:48  -7.15  -4.33  -537.150790    2             
iter:  14  22:03:46  -6.87  -4.48  -537.150747    2             
iter:  15  22:04:43  -7.60  -4.59  -537.150741    2             

Converged after 15 iterations.

Dipole moment: (92.497196, -28.394209, 0.962537) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.029208
Potential:     +923.306376
External:        +0.000000
XC:            -249.750261
Entropy (-ST):   -1.071615
Local:          +21.858160
--------------------------
Free energy:   -537.686548
Extrapolated:  -537.150741

Fermi level: -1.93495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02456    0.35508
  0   592     -2.01043    0.34011
  0   593     -1.91552    0.22579
  0   594     -1.89691    0.20301

  1   591     -2.08076    0.40562
  1   592     -2.01526    0.34532
  1   593     -1.99159    0.31897
  1   594     -1.97923    0.30446


No gap

Forces in eV/Ang:
  0 Cu   -0.00182   -0.00085    0.03464
  1 Cu    0.00132    0.00417    0.04428
  2 Cu    0.00251   -0.00043    0.04200
  3 Cu    0.00087    0.00107    0.04423
  4 Cu    0.00351   -0.00854   -0.03684
  5 Cu    0.00884   -0.00878   -0.02944
  6 Cu   -0.00265   -0.00912   -0.02318
  7 Cu   -0.00821   -0.01309   -0.01761
  8 Cu   -0.00138   -0.00181   -0.00370
  9 Cu    0.00359   -0.00035   -0.00447
 10 Cu    0.00266   -0.00357   -0.00520
 11 Cu   -0.00349   -0.00042   -0.00190
 12 Cu   -0.00111   -0.00046   -0.00380
 13 Cu   -0.00032    0.00049   -0.01005
 14 Cu    0.00070   -0.00360   -0.01689
 15 Cu    0.00531   -0.00054   -0.00710
 16 Cu   -0.00116    0.00075    0.04436
 17 Cu   -0.00182    0.00103    0.03487
 18 Cu    0.00256    0.00054    0.03626
 19 Cu    0.00030   -0.00077    0.03966
 20 Cu   -0.01342   -0.01408   -0.03859
 21 Cu   -0.01073   -0.01098   -0.02150
 22 Cu   -0.00356   -0.00157   -0.03063
 23 Cu   -0.00018   -0.00276   -0.00521
 24 Cu   -0.00486    0.00233   -0.00837
 25 Cu    0.00235    0.00361    0.00116
 26 Cu   -0.00121   -0.00052    0.00312
 27 Cu   -0.00545   -0.00248   -0.01330
 28 Cu    0.00286    0.00063   -0.00837
 29 Cu    0.00361   -0.00062   -0.00586
 30 Cu    0.00145   -0.00015    0.04423
 31 Cu   -0.00038    0.00194    0.03509
 32 Cu   -0.01175    0.00053   -0.05592
 33 Cu   -0.00587   -0.00445   -0.04728
 34 Cu    0.00163    0.00212   -0.00490
 35 Cu   -0.00117   -0.00466   -0.00233
 36 Cu    0.00112   -0.00119   -0.00542
 37 Cu    0.00115   -0.00561   -0.01101
 38 Cu    0.00012    0.00127    0.04209
 39 Cu    0.00109    0.00242    0.04471
 40 Cu   -0.00647   -0.00396   -0.04679
 41 Cu    0.00602   -0.00817   -0.03059
 42 Cu    0.00840   -0.00825   -0.03113
 43 Cu   -0.00029   -0.00102    0.00071
 44 Cu    0.00397    0.00043   -0.00352
 45 Cu   -0.00276    0.00155   -0.01504
 46 Cu   -0.00172    0.00099   -0.00693
 47 Cu   -0.00233   -0.00102   -0.00234
 48 H    -0.02240    0.03588   -0.02634
 49 H    -0.02262   -0.00208   -0.03208
 50 H    -0.00920   -0.02577   -0.01502
 51 H    -0.12986    0.00859    0.03188
 52 H     0.01405   -0.00334   -0.02091
 53 H     0.02471    0.01084    0.00472
 54 H    -0.00016   -0.00005    0.11882
 55 H     0.00570    0.05019   -0.00512
 56 H    -0.02859   -0.00671   -0.03596
 57 H     0.04280   -0.05947   -0.04778
 58 H     0.05069    0.01111    0.18493
 59 H    -0.16580    0.02219    0.08477
 60 H    -0.25240    0.00757    0.03509
 61 H     0.01597   -0.01187   -0.09132
 62 H     0.03009    0.04914   -0.02075
 63 H    -0.00431   -0.00583    0.15794
 64 H    -0.07092   -0.07773   -0.06413
 65 H     0.02364   -0.08435   -0.00110
 66 O     0.08256    0.02000    0.04760
 67 O     0.16255    0.05100   -0.04256
 68 O    -0.02676   -0.05725   -0.16461
 69 O    -0.00021   -0.06997    0.02004
 70 O     0.12819   -0.11999   -0.36370
 71 O     0.27327   -0.05672    0.04187
 72 O    -0.02189   -0.00007   -0.14429
 73 O     0.01953    0.13887   -0.02134
 74 Cu   -0.00033    0.00141    0.03772
 75 Cu    0.00125    0.00262    0.04414
 76 Cu    0.00183    0.00171    0.04194
 77 Cu    0.00066    0.00007    0.04117
 78 Cu   -0.00036   -0.00259   -0.02906
 79 Cu    0.01393   -0.00342   -0.05251
 80 Cu   -0.00092   -0.02164   -0.03408
 81 Cu    0.00150   -0.01166   -0.01807
 82 Cu   -0.00291    0.00081    0.00254
 83 Cu    0.00055   -0.00224   -0.00387
 84 Cu   -0.00051   -0.00415   -0.00319
 85 Cu   -0.00283   -0.00091   -0.00259
 86 Cu   -0.00460   -0.00352   -0.00355
 87 Cu   -0.00457    0.00260   -0.00224
 88 Cu    0.00160   -0.00654   -0.00702
 89 Cu    0.00066   -0.00223   -0.00049
 90 Cu   -0.00076   -0.00047    0.04478
 91 Cu   -0.00021    0.00183    0.03683
 92 Cu    0.00194    0.00220    0.03537
 93 Cu    0.00106   -0.00100    0.04324
 94 Cu   -0.00645   -0.01869   -0.02699
 95 Cu    0.00193   -0.00991   -0.01906
 96 Cu   -0.00965   -0.00296   -0.03225
 97 Cu   -0.00067    0.00002   -0.00185
 98 Cu   -0.00766    0.00351   -0.00663
 99 Cu    0.00149    0.00017   -0.00921
100 Cu    0.00287   -0.00140   -0.00091
101 Cu   -0.00263    0.00419   -0.01391
102 Cu   -0.00488   -0.00121   -0.00481
103 Cu    0.00009    0.00481   -0.00407
104 Cu    0.00024   -0.00001    0.04315
105 Cu   -0.00092    0.00324    0.03629
106 Cu   -0.00925   -0.00286   -0.03261
107 Cu   -0.00386    0.00520   -0.04787
108 Cu   -0.00097    0.00021   -0.00502
109 Cu    0.00171   -0.00348   -0.00522
110 Cu   -0.00199   -0.00535   -0.00208
111 Cu   -0.00455   -0.00007   -0.01441
112 Cu    0.00112    0.00149    0.03950
113 Cu    0.00216    0.00020    0.04231
114 Cu   -0.00454   -0.01447   -0.05280
115 Cu    0.01400   -0.00612   -0.04306
116 Cu    0.00750   -0.00904   -0.03237
117 Cu   -0.00594    0.00152    0.00140
118 Cu    0.00183    0.00521    0.00181
119 Cu   -0.00172    0.00108   -0.00774
120 Cu    0.00403    0.00388   -0.00526
121 Cu    0.00227    0.00567   -0.00981
122 H    -0.02969   -0.00745    0.00430
123 H    -0.00645   -0.01126   -0.09857
124 H     0.12080    0.01441   -0.05346
125 H     0.13926    0.02732   -0.02311
126 H    -0.01910    0.00711   -0.08505
127 H    -0.02582   -0.08424    0.01106
128 H     0.03132    0.05598    0.02818
129 H    -0.02447    0.10320   -0.03742
130 H     0.09726   -0.09967    0.06352
131 H     0.02043   -0.03981    0.00513
132 H     0.09269    0.00274   -0.04922
133 H    -0.06023   -0.00170   -0.03414
134 H    -0.01940   -0.00562   -0.02286
135 H    -0.07305   -0.05932    0.00736
136 H     0.00686    0.00325   -0.07832
137 H     0.04020    0.03690    0.01560
138 H     0.05305   -0.02994    0.01450
139 O     0.03713   -0.02671    0.15483
140 O    -0.24135   -0.03481    0.17739
141 O     0.06896    0.06515    0.07233
142 O    -0.20521   -0.20402    0.07546
143 O    -0.03846    0.11140    0.02252
144 O     0.11227    0.02207    0.06220
145 O    -0.12635    0.17577    0.07858
146 O    -0.19892   -0.02530    0.01905

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    OCu |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162721    1.470057   14.191810    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445112    3.691863   14.193349    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731254    1.472312   14.200356    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016919    3.692160   14.199924    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295202    4.423109   16.313131    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014472    2.200511   16.317458    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724270    4.425558   16.289265    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439152    2.195685   16.310438    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730987    5.923974   14.201285    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018228    8.144212   14.202654    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296452    5.917366   14.197555    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582848    8.151192   14.188075    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582633    6.655051   16.265645    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294813    8.876883   16.314697    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012349    6.650416   16.314582    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298209    1.466608   14.198518    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584567    3.699312   14.195532    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155387    4.424184   16.285180    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586613    2.198560   16.279265    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162254    5.922652   14.191569    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445597    8.143453   14.193458    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724811    8.877736   16.288479    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439217    6.647479   16.310645    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155296    8.874932   16.285065    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331615    1.735744   19.675800    ( 0.0000,  0.0000,  0.0000)
  49 H      7.411396    2.656852   18.551439    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138823    2.404006   20.102943    ( 0.0000,  0.0000,  0.0000)
  51 H      3.047653    4.570418   19.684904    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207116    4.527702   18.600197    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775523    4.003504   19.696007    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375681    4.881174   18.540211    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697250    1.468699   20.082185    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636715    3.188904   20.105905    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357427    6.182114   19.677319    ( 0.0000,  0.0000,  0.0000)
  58 H      7.546289    6.966351   18.603045    ( 0.0000,  0.0000,  0.0000)
  59 H      6.819775    6.894484   20.033236    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063245    9.105379   19.664944    ( 0.0000,  0.0000,  0.0000)
  61 H      4.234946    8.991491   18.599858    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805309    8.463213   19.716659    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361308    9.340461   18.537459    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866732    5.985691   20.315813    ( 0.0000,  0.0000,  0.0000)
  65 H      4.821155    7.566528   20.328879    ( 0.0000,  0.0000,  0.0000)
  66 O      7.515483    2.585744   19.556795    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053072    4.484938   19.597897    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329468    0.407850   19.553600    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143355    2.338388   20.470636    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747326    6.990273   19.586668    ( 0.0000,  0.0000,  0.0000)
  71 O      4.071409    9.053196   19.594484    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323298    4.843142   19.554873    ( 0.0000,  0.0000,  0.0000)
  73 O      5.346738    6.785380   20.668517    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875131    1.471515   14.185554    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156526    3.693646   14.194110    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446374    1.472911   14.197874    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.734057    3.690304   14.196698    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010488    4.419888   16.324023    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.729873    2.199506   16.320724    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444441    4.427275   16.268990    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154196    2.195952   16.301519    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447061    5.926031   14.195791    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.732427    8.144635   14.201708    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.011253    5.916576   14.203223    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293703    8.147736   14.193566    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.297703    6.649567   16.292603    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.010138    8.871537   16.329082    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728500    6.651834   16.322347    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.012150    1.463570   14.202606    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294651    3.696059   14.193829    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867305    4.426420   16.292371    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298219    2.196884   16.291902    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876704    5.920886   14.193184    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159944    8.146764   14.187153    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.441140    8.879598   16.287873    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156755    6.655945   16.293304    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867619    8.878319   16.272576    ( 0.0000,  0.0000,  0.0000)
 122 H      8.092618    1.748318   19.668803    ( 0.0000,  0.0000,  0.0000)
 123 H     15.038359    2.621032   18.560644    ( 0.0000,  0.0000,  0.0000)
 124 H     13.752929    2.388407   20.100752    ( 0.0000,  0.0000,  0.0000)
 125 H     10.665598    4.586665   19.679442    ( 0.0000,  0.0000,  0.0000)
 126 H     11.871707    4.494897   18.539551    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648830    3.971772   19.815743    ( 0.0000,  0.0000,  0.0000)
 128 H     12.337593    1.473567   20.055341    ( 0.0000,  0.0000,  0.0000)
 129 H     12.262605    3.210843   20.039014    ( 0.0000,  0.0000,  0.0000)
 130 H      8.743387    5.572723   19.808004    ( 0.0000,  0.0000,  0.0000)
 131 H     15.081491    7.082151   18.557474    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838152    6.806243   20.078574    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728039    9.018682   19.649832    ( 0.0000,  0.0000,  0.0000)
 134 H     11.895946    8.919982   18.553358    ( 0.0000,  0.0000,  0.0000)
 135 H      8.566448    8.431159   19.685520    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116177    9.363117   18.535133    ( 0.0000,  0.0000,  0.0000)
 137 H     12.393870    5.860699   20.055508    ( 0.0000,  0.0000,  0.0000)
 138 H     12.325402    7.570089   20.085166    ( 0.0000,  0.0000,  0.0000)
 139 O     15.169755    2.572378   19.567512    ( 0.0000,  0.0000,  0.0000)
 140 O     11.738355    4.494185   19.543665    ( 0.0000,  0.0000,  0.0000)
 141 O      9.105193    0.394953   19.546773    ( 0.0000,  0.0000,  0.0000)
 142 O     12.751812    2.343259   20.436514    ( 0.0000,  0.0000,  0.0000)
 143 O     15.196513    7.018328   19.566052    ( 0.0000,  0.0000,  0.0000)
 144 O     11.754108    8.932942   19.561943    ( 0.0000,  0.0000,  0.0000)
 145 O      9.269187    4.731059   20.011446    ( 0.0000,  0.0000,  0.0000)
 146 O     12.836805    6.728737   20.444672    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:06:18  -3.61   +inf  -537.273950    3             
iter:   2  22:07:16  -3.73  -2.82  -537.220852    3             
iter:   3  22:08:13  -4.50  -2.94  -537.160605    3             
iter:   4  22:09:11  -5.06  -3.41  -537.157663    3             
iter:   5  22:10:08  -5.57  -3.66  -537.156363    2             
iter:   6  22:11:05  -5.70  -3.84  -537.155817    3             
iter:   7  22:12:03  -6.52  -3.90  -537.155700    2             
iter:   8  22:13:00  -5.99  -4.01  -537.155821    2             
iter:   9  22:13:57  -6.29  -4.18  -537.156084    2             
iter:  10  22:14:55  -6.72  -4.18  -537.155773    2             
iter:  11  22:15:52  -6.75  -4.43  -537.155690    2             
iter:  12  22:16:50  -7.43  -4.59  -537.155650    2             

Converged after 12 iterations.

Dipole moment: (92.459516, -28.520765, 0.960434) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.943029
Potential:     +923.972933
External:        +0.000000
XC:            -249.510615
Entropy (-ST):   -1.071788
Local:          +21.860955
--------------------------
Free energy:   -537.691544
Extrapolated:  -537.155650

Fermi level: -1.93605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02573    0.35515
  0   592     -2.01157    0.34016
  0   593     -1.91722    0.22654
  0   594     -1.89709    0.20191

  1   591     -2.08203    0.40575
  1   592     -2.01632    0.34528
  1   593     -1.99186    0.31801
  1   594     -1.98083    0.30506


No gap

Forces in eV/Ang:
  0 Cu   -0.00182   -0.00087    0.03491
  1 Cu    0.00130    0.00411    0.04460
  2 Cu    0.00239   -0.00049    0.04222
  3 Cu    0.00084    0.00114    0.04455
  4 Cu    0.00394   -0.00860   -0.02850
  5 Cu    0.00913   -0.00824   -0.02235
  6 Cu   -0.00375   -0.00966   -0.01530
  7 Cu   -0.00701   -0.01347   -0.00837
  8 Cu    0.00022   -0.00270   -0.00762
  9 Cu    0.00117   -0.00338   -0.00923
 10 Cu    0.00174    0.00093   -0.00659
 11 Cu   -0.00184   -0.00285   -0.00699
 12 Cu   -0.00081   -0.00646   -0.00790
 13 Cu    0.00143    0.00119   -0.02275
 14 Cu   -0.00219   -0.00364   -0.01511
 15 Cu    0.00188   -0.00106   -0.01532
 16 Cu   -0.00121    0.00077    0.04463
 17 Cu   -0.00163    0.00127    0.03500
 18 Cu    0.00254    0.00059    0.03649
 19 Cu    0.00039   -0.00075    0.03996
 20 Cu   -0.01276   -0.01362   -0.02711
 21 Cu   -0.00922   -0.01003   -0.01062
 22 Cu   -0.00466   -0.00076   -0.02384
 23 Cu   -0.00343   -0.00169   -0.01572
 24 Cu   -0.00489    0.00364   -0.01477
 25 Cu   -0.00487   -0.00009   -0.01485
 26 Cu   -0.00272    0.00365   -0.01205
 27 Cu   -0.00065   -0.00407   -0.01392
 28 Cu    0.00090    0.00126   -0.02058
 29 Cu   -0.00089    0.00042   -0.01072
 30 Cu    0.00153   -0.00023    0.04450
 31 Cu   -0.00044    0.00181    0.03536
 32 Cu   -0.01251   -0.00073   -0.04570
 33 Cu   -0.00483   -0.00345   -0.04038
 34 Cu   -0.00176    0.00126   -0.01156
 35 Cu   -0.00331   -0.00459   -0.00544
 36 Cu   -0.00161   -0.00074   -0.01180
 37 Cu    0.00109   -0.00127   -0.01080
 38 Cu    0.00007    0.00142    0.04251
 39 Cu    0.00104    0.00238    0.04493
 40 Cu   -0.00463   -0.00348   -0.03994
 41 Cu    0.00739   -0.00888   -0.02120
 42 Cu    0.00951   -0.00691   -0.02225
 43 Cu   -0.00012   -0.00438   -0.00699
 44 Cu   -0.00047   -0.00085   -0.01050
 45 Cu   -0.00413    0.00229   -0.01504
 46 Cu   -0.00436   -0.00058   -0.00605
 47 Cu   -0.00464   -0.00077   -0.00755
 48 H    -0.00483    0.01276   -0.00959
 49 H    -0.01165   -0.00173    0.00506
 50 H    -0.04758   -0.01971    0.01142
 51 H    -0.04667    0.01054    0.01620
 52 H     0.00471    0.00446   -0.00701
 53 H    -0.00649   -0.01774    0.00376
 54 H     0.00068    0.00300    0.00211
 55 H    -0.00282    0.02600   -0.00619
 56 H    -0.02096   -0.00736   -0.02839
 57 H     0.04597   -0.06917   -0.02571
 58 H     0.00443   -0.00135    0.04087
 59 H    -0.10139    0.01937    0.01314
 60 H    -0.07971   -0.00574    0.01650
 61 H    -0.00224   -0.01298   -0.01697
 62 H    -0.00233    0.00002   -0.01083
 63 H     0.00309   -0.00391    0.01204
 64 H    -0.02761   -0.02572   -0.04753
 65 H     0.01944   -0.06393   -0.01425
 66 O     0.05100   -0.05202    0.00471
 67 O     0.05289    0.03150   -0.04522
 68 O     0.01480    0.00518    0.00028
 69 O     0.07693   -0.03561   -0.03100
 70 O     0.04617   -0.04046   -0.12507
 71 O     0.06018   -0.02513   -0.04150
 72 O     0.02989    0.03106   -0.00261
 73 O     0.01670    0.05249   -0.07051
 74 Cu   -0.00026    0.00121    0.03801
 75 Cu    0.00135    0.00266    0.04443
 76 Cu    0.00182    0.00151    0.04213
 77 Cu    0.00074    0.00013    0.04138
 78 Cu    0.00086   -0.00371   -0.02522
 79 Cu    0.01345   -0.00441   -0.04413
 80 Cu   -0.00130   -0.02047   -0.02845
 81 Cu    0.00113   -0.01141   -0.01306
 82 Cu   -0.00078   -0.00092   -0.00321
 83 Cu    0.00021   -0.00241    0.00021
 84 Cu   -0.00002   -0.00183   -0.00536
 85 Cu    0.00195   -0.00089   -0.00594
 86 Cu   -0.00067    0.00072   -0.00850
 87 Cu   -0.00548   -0.00141   -0.01053
 88 Cu    0.00253   -0.00568   -0.00652
 89 Cu    0.00101    0.00020   -0.00837
 90 Cu   -0.00080   -0.00028    0.04525
 91 Cu   -0.00035    0.00188    0.03711
 92 Cu    0.00195    0.00233    0.03587
 93 Cu    0.00098   -0.00091    0.04364
 94 Cu   -0.00716   -0.01851   -0.02116
 95 Cu    0.00174   -0.00917   -0.01227
 96 Cu   -0.00937   -0.00204   -0.02571
 97 Cu    0.00408    0.00145   -0.00489
 98 Cu    0.00023    0.00089   -0.00641
 99 Cu    0.00045   -0.00066   -0.01078
100 Cu    0.00005   -0.00005   -0.00356
101 Cu   -0.00414    0.00183   -0.01091
102 Cu   -0.00438   -0.00057   -0.00892
103 Cu    0.00201    0.00230   -0.01157
104 Cu    0.00021   -0.00014    0.04337
105 Cu   -0.00095    0.00326    0.03662
106 Cu   -0.00841   -0.00226   -0.02738
107 Cu   -0.00470    0.00413   -0.04472
108 Cu   -0.00185   -0.00058   -0.00477
109 Cu    0.00072   -0.00252   -0.00707
110 Cu    0.00040   -0.00543   -0.00005
111 Cu   -0.00293    0.00047   -0.01015
112 Cu    0.00127    0.00164    0.03963
113 Cu    0.00219    0.00035    0.04251
114 Cu   -0.00467   -0.01259   -0.04295
115 Cu    0.01209   -0.00567   -0.03575
116 Cu    0.00700   -0.00730   -0.02821
117 Cu   -0.00123    0.00071   -0.00427
118 Cu    0.00165    0.00328   -0.01018
119 Cu    0.00116    0.00255   -0.01026
120 Cu    0.00422    0.00166   -0.01094
121 Cu    0.00357    0.00521   -0.00881
122 H    -0.03616    0.02732   -0.00122
123 H     0.00371   -0.00506   -0.02142
124 H     0.03412    0.01737   -0.00953
125 H     0.05107    0.01232   -0.00506
126 H    -0.02827   -0.00605   -0.01698
127 H    -0.01005   -0.03734    0.01536
128 H    -0.00957    0.00819    0.00335
129 H    -0.03890    0.07283   -0.03755
130 H     0.03291   -0.04188    0.03836
131 H     0.00282   -0.01978   -0.04537
132 H     0.05030    0.00191   -0.03336
133 H     0.01079   -0.01330   -0.01819
134 H    -0.00275   -0.00709   -0.00195
135 H    -0.01572   -0.00776   -0.00522
136 H     0.00989   -0.00013   -0.02697
137 H     0.02287    0.02336    0.01672
138 H     0.04875   -0.03440    0.01492
139 O    -0.00649   -0.00643    0.04327
140 O    -0.08525    0.00376    0.06787
141 O    -0.01553    0.00476    0.01215
142 O    -0.03937   -0.09760    0.06094
143 O    -0.05179    0.09435    0.06628
144 O     0.00690   -0.00298    0.01905
145 O    -0.05963    0.03825    0.08141
146 O    -0.11833    0.01168    0.00092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    OCu |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.162478    1.469391   14.189428    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444487    3.691136   14.190661    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730722    1.472818   14.197835    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016636    3.691908   14.197046    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294416    4.421733   16.310786    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014540    2.200398   16.311338    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723552    4.425281   16.286099    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439085    2.195364   16.306028    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729379    5.923936   14.197136    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016941    8.144470   14.198597    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294613    5.916900   14.192940    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582345    8.151403   14.183250    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582532    6.654257   16.262940    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293952    8.876909   16.308609    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010798    6.650563   16.311790    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297844    1.466727   14.194565    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584261    3.699302   14.194197    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155108    4.424297   16.282366    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586546    2.198811   16.277128    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161989    5.921710   14.189115    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444180    8.142927   14.190564    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723966    8.877801   16.284999    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438736    6.647289   16.309423    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154918    8.875145   16.283281    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332997    1.735791   19.676450    ( 0.0000,  0.0000,  0.0000)
  49 H      7.410871    2.656641   18.551622    ( 0.0000,  0.0000,  0.0000)
  50 H      6.133128    2.400693   20.105628    ( 0.0000,  0.0000,  0.0000)
  51 H      3.049678    4.573641   19.684311    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206339    4.532072   18.595551    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774009    4.003998   19.694810    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375348    4.882093   18.540198    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696971    1.469146   20.079010    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637005    3.186164   20.101454    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360880    6.175397   19.675771    ( 0.0000,  0.0000,  0.0000)
  58 H      7.545253    6.963812   18.600507    ( 0.0000,  0.0000,  0.0000)
  59 H      6.807959    6.896793   20.023195    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062682    9.101641   19.664519    ( 0.0000,  0.0000,  0.0000)
  61 H      4.231732    8.986052   18.595727    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803678    8.465136   19.714438    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363748    9.339599   18.539229    ( 0.0000,  0.0000,  0.0000)
  64 H      4.872863    5.983439   20.302859    ( 0.0000,  0.0000,  0.0000)
  65 H      4.824826    7.562411   20.319910    ( 0.0000,  0.0000,  0.0000)
  66 O      7.513250    2.578325   19.559489    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053712    4.485772   19.594440    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330733    0.405285   19.550408    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150257    2.335782   20.462255    ( 0.0000,  0.0000,  0.0000)
  70 O      7.740958    6.991990   19.583328    ( 0.0000,  0.0000,  0.0000)
  71 O      4.071219    9.053485   19.589119    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328694    4.842678   19.552662    ( 0.0000,  0.0000,  0.0000)
  73 O      5.352882    6.782588   20.659223    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875356    1.471295   14.183278    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156446    3.693883   14.194466    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446556    1.473094   14.195587    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.735129    3.690231   14.194576    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.011015    4.420427   16.320478    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.729247    2.199029   16.317115    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.445632    4.426776   16.266855    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154277    2.196222   16.298541    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.448585    5.926149   14.193645    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.733894    8.144479   14.199870    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.011740    5.916328   14.200726    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293483    8.147732   14.192300    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296948    6.649399   16.290473    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.009516    8.871649   16.326308    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.729096    6.651800   16.318128    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.012143    1.463438   14.201282    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294776    3.695639   14.191946    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867671    4.425855   16.293109    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298068    2.197273   16.289240    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877051    5.920505   14.191381    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160552    8.146677   14.182841    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.441571    8.879917   16.285079    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157741    6.656086   16.288644    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867966    8.878655   16.269279    ( 0.0000,  0.0000,  0.0000)
 122 H      8.091860    1.747143   19.667831    ( 0.0000,  0.0000,  0.0000)
 123 H     15.039812    2.622096   18.557576    ( 0.0000,  0.0000,  0.0000)
 124 H     13.751872    2.392323   20.103670    ( 0.0000,  0.0000,  0.0000)
 125 H     10.661485    4.586169   19.683458    ( 0.0000,  0.0000,  0.0000)
 126 H     11.865541    4.490662   18.542977    ( 0.0000,  0.0000,  0.0000)
 127 H      8.646846    3.970358   19.820772    ( 0.0000,  0.0000,  0.0000)
 128 H     12.334284    1.473259   20.055278    ( 0.0000,  0.0000,  0.0000)
 129 H     12.255588    3.215489   20.035713    ( 0.0000,  0.0000,  0.0000)
 130 H      8.742031    5.565472   19.813101    ( 0.0000,  0.0000,  0.0000)
 131 H     15.079963    7.081995   18.551302    ( 0.0000,  0.0000,  0.0000)
 132 H     13.842469    6.806769   20.075008    ( 0.0000,  0.0000,  0.0000)
 133 H     10.730432    9.013860   19.649167    ( 0.0000,  0.0000,  0.0000)
 134 H     11.899082    8.918529   18.552006    ( 0.0000,  0.0000,  0.0000)
 135 H      8.565460    8.430077   19.682452    ( 0.0000,  0.0000,  0.0000)
 136 H      9.119209    9.363420   18.530415    ( 0.0000,  0.0000,  0.0000)
 137 H     12.395392    5.864549   20.059439    ( 0.0000,  0.0000,  0.0000)
 138 H     12.331588    7.567345   20.086922    ( 0.0000,  0.0000,  0.0000)
 139 O     15.168098    2.570991   19.574263    ( 0.0000,  0.0000,  0.0000)
 140 O     11.736756    4.498407   19.547801    ( 0.0000,  0.0000,  0.0000)
 141 O      9.099482    0.395918   19.550369    ( 0.0000,  0.0000,  0.0000)
 142 O     12.747938    2.336204   20.442191    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192209    7.022506   19.569614    ( 0.0000,  0.0000,  0.0000)
 144 O     11.753443    8.931188   19.562583    ( 0.0000,  0.0000,  0.0000)
 145 O      9.261567    4.728935   20.025384    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831844    6.730700   20.444143    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:18:25  -3.22   +inf  -537.378209    4             
iter:   2  22:19:23  -3.48  -2.66  -537.276681    3             
iter:   3  22:20:20  -4.19  -2.79  -537.170751    3             
iter:   4  22:21:17  -4.52  -3.14  -537.157039    3             
iter:   5  22:22:14  -4.81  -3.43  -537.151834    3             
iter:   6  22:23:12  -5.25  -3.54  -537.151129    3             
iter:   7  22:24:09  -5.89  -3.61  -537.149784    3             
iter:   8  22:25:06  -5.37  -3.77  -537.149037    3             
iter:   9  22:26:04  -6.17  -4.03  -537.148927    2             
iter:  10  22:27:01  -6.10  -3.92  -537.148937    3             
iter:  11  22:27:58  -6.45  -4.19  -537.149025    2             
iter:  12  22:28:56  -7.20  -4.31  -537.149025    2             
iter:  13  22:29:53  -6.60  -4.33  -537.148859    2             
iter:  14  22:30:50  -7.36  -4.56  -537.148861    2             
iter:  15  22:31:47  -7.67  -4.74  -537.148883    2             

Converged after 15 iterations.

Dipole moment: (92.475277, -28.296916, 0.945690) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.509353
Potential:     +923.638334
External:        +0.000000
XC:            -249.599740
Entropy (-ST):   -1.071555
Local:          +21.857655
--------------------------
Free energy:   -537.684661
Extrapolated:  -537.148883

Fermi level: -1.94084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.03054    0.35516
  0   592     -2.01617    0.33995
  0   593     -1.92110    0.22540
  0   594     -1.90321    0.20350

  1   591     -2.08652    0.40552
  1   592     -2.02118    0.34535
  1   593     -1.99801    0.31958
  1   594     -1.98451    0.30373


No gap

Forces in eV/Ang:
  0 Cu   -0.00164   -0.00070    0.03545
  1 Cu    0.00146    0.00413    0.04543
  2 Cu    0.00246   -0.00038    0.04366
  3 Cu    0.00109    0.00086    0.04530
  4 Cu    0.00364   -0.00866   -0.03863
  5 Cu    0.00913   -0.00848   -0.03119
  6 Cu   -0.00203   -0.00797   -0.02481
  7 Cu   -0.00852   -0.01256   -0.02039
  8 Cu   -0.00188   -0.00163    0.00049
  9 Cu    0.00271    0.00135   -0.00064
 10 Cu    0.00121   -0.00498   -0.00471
 11 Cu   -0.00293    0.00257   -0.00048
 12 Cu    0.00002    0.00447   -0.00270
 13 Cu    0.00028   -0.00077   -0.00490
 14 Cu    0.00020   -0.00024   -0.01128
 15 Cu    0.00032    0.00122   -0.00230
 16 Cu   -0.00096    0.00053    0.04525
 17 Cu   -0.00156    0.00106    0.03566
 18 Cu    0.00277    0.00052    0.03714
 19 Cu    0.00039   -0.00060    0.04034
 20 Cu   -0.01366   -0.01428   -0.04179
 21 Cu   -0.01071   -0.01180   -0.02403
 22 Cu   -0.00252   -0.00221   -0.03077
 23 Cu    0.00089   -0.00258    0.00394
 24 Cu   -0.00271   -0.00019   -0.00107
 25 Cu    0.00509    0.00436    0.01097
 26 Cu    0.00103   -0.00306    0.01356
 27 Cu   -0.00480   -0.00104   -0.01618
 28 Cu    0.00444   -0.00137   -0.00785
 29 Cu    0.00465   -0.00189   -0.00949
 30 Cu    0.00140   -0.00011    0.04450
 31 Cu   -0.00023    0.00210    0.03637
 32 Cu   -0.01117    0.00143   -0.05844
 33 Cu   -0.00570   -0.00446   -0.04914
 34 Cu    0.00404    0.00201    0.00099
 35 Cu    0.00089   -0.00187   -0.00003
 36 Cu   -0.00082   -0.00197   -0.00240
 37 Cu    0.00119   -0.00613   -0.00641
 38 Cu    0.00001    0.00147    0.04364
 39 Cu    0.00113    0.00251    0.04576
 40 Cu   -0.00682   -0.00393   -0.04791
 41 Cu    0.00559   -0.00815   -0.03343
 42 Cu    0.00779   -0.00853   -0.03413
 43 Cu   -0.00085    0.00063    0.00541
 44 Cu    0.00328    0.00026    0.00271
 45 Cu   -0.00219   -0.00063   -0.01249
 46 Cu   -0.00358    0.00047   -0.00635
 47 Cu   -0.00478   -0.00319   -0.00455
 48 H    -0.01836    0.01151    0.01453
 49 H     0.00345   -0.02086    0.12709
 50 H     0.28512   -0.01599   -0.13102
 51 H    -0.07346    0.00920    0.00975
 52 H    -0.00584   -0.00591    0.02187
 53 H     0.04773    0.04973   -0.00219
 54 H     0.01521    0.00535   -0.09228
 55 H     0.02470   -0.03021   -0.03735
 56 H     0.03452   -0.01759   -0.02016
 57 H    -0.15322    0.22136   -0.03437
 58 H     0.00441    0.00194   -0.01083
 59 H    -0.05752    0.01733    0.01917
 60 H    -0.05632   -0.00725    0.00183
 61 H    -0.00055   -0.00688   -0.06341
 62 H    -0.04463   -0.06638   -0.00392
 63 H     0.00337   -0.00522   -0.14498
 64 H    -0.00730   -0.02298   -0.03300
 65 H     0.02635   -0.05250   -0.00535
 66 O     0.00438    0.15925   -0.15738
 67 O     0.11755    0.01579   -0.05859
 68 O     0.04877    0.08097    0.14579
 69 O    -0.41888    0.03052    0.16068
 70 O     0.06703   -0.07230   -0.08914
 71 O     0.05419   -0.03351    0.05078
 72 O    -0.10572   -0.02213    0.08913
 73 O    -0.08737    0.05292   -0.04237
 74 Cu   -0.00044    0.00114    0.03895
 75 Cu    0.00116    0.00256    0.04592
 76 Cu    0.00192    0.00164    0.04267
 77 Cu    0.00038    0.00034    0.04307
 78 Cu   -0.00127   -0.00167   -0.02925
 79 Cu    0.01376   -0.00235   -0.05428
 80 Cu   -0.00103   -0.02172   -0.03572
 81 Cu    0.00148   -0.01143   -0.01980
 82 Cu   -0.00276    0.00174    0.00575
 83 Cu    0.00056   -0.00169   -0.00677
 84 Cu   -0.00128   -0.00277    0.00121
 85 Cu   -0.00469   -0.00092    0.00100
 86 Cu   -0.00283   -0.00511    0.00229
 87 Cu   -0.00157    0.00311    0.00185
 88 Cu    0.00135   -0.00325    0.00646
 89 Cu    0.00133   -0.00394    0.00347
 90 Cu   -0.00100   -0.00022    0.04667
 91 Cu   -0.00043    0.00188    0.03832
 92 Cu    0.00164    0.00242    0.03733
 93 Cu    0.00078   -0.00107    0.04479
 94 Cu   -0.00617   -0.01840   -0.02878
 95 Cu    0.00145   -0.01016   -0.02182
 96 Cu   -0.00949   -0.00303   -0.03494
 97 Cu   -0.00339   -0.00215   -0.00066
 98 Cu   -0.00905    0.00381   -0.00239
 99 Cu    0.00283   -0.00080   -0.00379
100 Cu    0.00359   -0.00225    0.00040
101 Cu   -0.00030    0.00485    0.00394
102 Cu   -0.00181   -0.00004    0.00182
103 Cu   -0.00053    0.00367    0.00348
104 Cu    0.00021   -0.00007    0.04491
105 Cu   -0.00104    0.00303    0.03795
106 Cu   -0.00940   -0.00298   -0.03401
107 Cu   -0.00344    0.00637   -0.04758
108 Cu   -0.00042    0.00029   -0.00249
109 Cu    0.00129   -0.00267   -0.00211
110 Cu   -0.00162   -0.00198   -0.00338
111 Cu   -0.00551    0.00193    0.00814
112 Cu    0.00136    0.00137    0.04105
113 Cu    0.00224    0.00013    0.04373
114 Cu   -0.00454   -0.01573   -0.05460
115 Cu    0.01468   -0.00659   -0.04583
116 Cu    0.00723   -0.00960   -0.03154
117 Cu   -0.00651    0.00109    0.00260
118 Cu   -0.00047    0.00412    0.01087
119 Cu   -0.00283    0.00034   -0.00228
120 Cu    0.00147    0.00257    0.00207
121 Cu    0.00229    0.00279   -0.00307
122 H     0.04360   -0.10714    0.01613
123 H     0.02910   -0.01625    0.26573
124 H    -0.06419   -0.05801    0.03196
125 H     0.08683    0.01762    0.02205
126 H    -0.01976    0.00502   -0.01803
127 H    -0.07811   -0.11302    0.00414
128 H    -0.01893   -0.08345   -0.02727
129 H     0.05920   -0.12334    0.09450
130 H    -0.07615    0.12243    0.00200
131 H     0.01484   -0.01552    0.21428
132 H    -0.04987    0.00228    0.02205
133 H    -0.06356   -0.00240   -0.00877
134 H    -0.02786   -0.00395    0.09775
135 H    -0.05807   -0.03702    0.00835
136 H    -0.00464   -0.01501    0.26261
137 H    -0.06353   -0.04313   -0.03322
138 H    -0.11663    0.13525   -0.06881
139 O    -0.00677    0.03718   -0.30014
140 O    -0.15907   -0.10229    0.04294
141 O     0.06099    0.02937   -0.30555
142 O    -0.05854    0.33022   -0.09877
143 O     0.14257   -0.25695   -0.20159
144 O     0.09209    0.00449   -0.11647
145 O     0.13053   -0.04734    0.05110
146 O     0.29965   -0.08087    0.09307

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    OCu |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.162639    1.469831   14.191000    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444899    3.691616   14.192435    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731073    1.472484   14.199499    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016823    3.692075   14.198946    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294935    4.422641   16.312333    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014495    2.200473   16.315377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724026    4.425464   16.288189    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439129    2.195576   16.308938    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730440    5.923962   14.199874    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017790    8.144300   14.201275    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295826    5.917208   14.195986    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582677    8.151264   14.186435    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582598    6.654781   16.264725    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294520    8.876892   16.312627    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011822    6.650466   16.313633    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298085    1.466649   14.197174    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584463    3.699309   14.195078    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155292    4.424222   16.284223    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586590    2.198646   16.278538    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162164    5.922332   14.190734    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445115    8.143274   14.192474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724524    8.877758   16.287296    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439053    6.647414   16.310229    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155168    8.875005   16.284458    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332085    1.735760   19.676021    ( 0.0000,  0.0000,  0.0000)
  49 H      7.411218    2.656780   18.551501    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136887    2.402880   20.103856    ( 0.0000,  0.0000,  0.0000)
  51 H      3.048342    4.571514   19.684702    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206852    4.529188   18.598617    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775008    4.003672   19.695600    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375568    4.881486   18.540207    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697155    1.468851   20.081105    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636814    3.187972   20.104391    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358601    6.179830   19.676792    ( 0.0000,  0.0000,  0.0000)
  58 H      7.545937    6.965488   18.602182    ( 0.0000,  0.0000,  0.0000)
  59 H      6.815757    6.895269   20.029822    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063054    9.104108   19.664800    ( 0.0000,  0.0000,  0.0000)
  61 H      4.233853    8.989642   18.598453    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804754    8.463867   19.715904    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362138    9.340168   18.538061    ( 0.0000,  0.0000,  0.0000)
  64 H      4.868817    5.984925   20.311408    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822404    7.565128   20.325829    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514723    2.583221   19.557711    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053290    4.485221   19.596721    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329898    0.406978   19.552515    ( 0.0000,  0.0000,  0.0000)
  69 O      5.145702    2.337502   20.467786    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745161    6.990857   19.585532    ( 0.0000,  0.0000,  0.0000)
  71 O      4.071344    9.053294   19.592660    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325133    4.842984   19.554121    ( 0.0000,  0.0000,  0.0000)
  73 O      5.348827    6.784431   20.665356    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875207    1.471441   14.184780    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156499    3.693727   14.194231    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446436    1.472973   14.197096    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.734421    3.690279   14.195977    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010667    4.420071   16.322817    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.729660    2.199344   16.319497    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444846    4.427105   16.268264    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154223    2.196044   16.300506    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447579    5.926071   14.195061    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.732926    8.144582   14.201083    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.011418    5.916491   14.202374    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293628    8.147735   14.193136    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.297447    6.649510   16.291878    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.009927    8.871575   16.328139    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728703    6.651823   16.320912    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.012148    1.463525   14.202156    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294694    3.695916   14.193189    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867429    4.426228   16.292622    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298167    2.197016   16.290997    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876822    5.920757   14.192571    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160151    8.146734   14.185687    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.441286    8.879706   16.286923    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157090    6.655993   16.291720    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867737    8.878433   16.271455    ( 0.0000,  0.0000,  0.0000)
 122 H      8.092360    1.747918   19.668472    ( 0.0000,  0.0000,  0.0000)
 123 H     15.038853    2.621394   18.559601    ( 0.0000,  0.0000,  0.0000)
 124 H     13.752570    2.389738   20.101744    ( 0.0000,  0.0000,  0.0000)
 125 H     10.664200    4.586496   19.680808    ( 0.0000,  0.0000,  0.0000)
 126 H     11.869611    4.493457   18.540716    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648155    3.971291   19.817453    ( 0.0000,  0.0000,  0.0000)
 128 H     12.336468    1.473462   20.055319    ( 0.0000,  0.0000,  0.0000)
 129 H     12.260219    3.212423   20.037892    ( 0.0000,  0.0000,  0.0000)
 130 H      8.742926    5.570258   19.809738    ( 0.0000,  0.0000,  0.0000)
 131 H     15.080971    7.082098   18.555375    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839620    6.806422   20.077361    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728853    9.017042   19.649606    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897012    8.919488   18.552899    ( 0.0000,  0.0000,  0.0000)
 135 H      8.566112    8.430791   19.684476    ( 0.0000,  0.0000,  0.0000)
 136 H      9.117208    9.363220   18.533529    ( 0.0000,  0.0000,  0.0000)
 137 H     12.394388    5.862008   20.056844    ( 0.0000,  0.0000,  0.0000)
 138 H     12.327506    7.569156   20.085763    ( 0.0000,  0.0000,  0.0000)
 139 O     15.169191    2.571906   19.569808    ( 0.0000,  0.0000,  0.0000)
 140 O     11.737811    4.495620   19.545071    ( 0.0000,  0.0000,  0.0000)
 141 O      9.103251    0.395281   19.547996    ( 0.0000,  0.0000,  0.0000)
 142 O     12.750495    2.340860   20.438445    ( 0.0000,  0.0000,  0.0000)
 143 O     15.195049    7.019749   19.567264    ( 0.0000,  0.0000,  0.0000)
 144 O     11.753882    8.932346   19.562160    ( 0.0000,  0.0000,  0.0000)
 145 O      9.266595    4.730336   20.016185    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835118    6.729404   20.444492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:33:23  -3.58   +inf  -537.264140    4             
iter:   2  22:34:20  -3.82  -2.84  -537.212887    3             
iter:   3  22:35:18  -4.53  -2.97  -537.168576    3             
iter:   4  22:36:15  -4.89  -3.32  -537.162503    3             
iter:   5  22:37:12  -5.19  -3.61  -537.159398    2             
iter:   6  22:38:10  -5.59  -3.70  -537.158747    3             
iter:   7  22:39:07  -6.18  -3.78  -537.158433    3             
iter:   8  22:40:05  -5.75  -3.94  -537.158629    2             
iter:   9  22:41:02  -6.35  -4.19  -537.158842    2             
iter:  10  22:41:59  -6.41  -4.07  -537.158360    2             
iter:  11  22:42:57  -6.76  -4.41  -537.158300    2             
iter:  12  22:43:54  -7.40  -4.51  -537.158246    2             

Converged after 12 iterations.

Dipole moment: (92.467453, -28.445520, 0.958080) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.603147
Potential:     +923.674607
External:        +0.000000
XC:            -249.562336
Entropy (-ST):   -1.071821
Local:          +21.868540
--------------------------
Free energy:   -537.694156
Extrapolated:  -537.158246

Fermi level: -1.93721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02678    0.35504
  0   592     -2.01271    0.34013
  0   593     -1.91815    0.22624
  0   594     -1.89876    0.20251

  1   591     -2.08310    0.40568
  1   592     -2.01742    0.34521
  1   593     -1.99347    0.31853
  1   594     -1.98168    0.30469


No gap

Forces in eV/Ang:
  0 Cu   -0.00142   -0.00093    0.03349
  1 Cu    0.00145    0.00404    0.04331
  2 Cu    0.00275   -0.00056    0.04153
  3 Cu    0.00130    0.00110    0.04343
  4 Cu    0.00363   -0.00859   -0.03288
  5 Cu    0.00911   -0.00834   -0.02610
  6 Cu   -0.00335   -0.00918   -0.01993
  7 Cu   -0.00775   -0.01315   -0.01369
  8 Cu    0.00044   -0.00276   -0.00675
  9 Cu    0.00225   -0.00213   -0.00714
 10 Cu    0.00164   -0.00080   -0.00534
 11 Cu   -0.00252   -0.00129   -0.00398
 12 Cu   -0.00161   -0.00400   -0.01004
 13 Cu    0.00140    0.00062   -0.02029
 14 Cu   -0.00051   -0.00276   -0.01896
 15 Cu    0.00262    0.00035   -0.01558
 16 Cu   -0.00129    0.00076    0.04307
 17 Cu   -0.00191    0.00128    0.03343
 18 Cu    0.00287    0.00062    0.03518
 19 Cu    0.00048   -0.00069    0.03835
 20 Cu   -0.01327   -0.01387   -0.03369
 21 Cu   -0.00995   -0.01068   -0.01639
 22 Cu   -0.00407   -0.00131   -0.02753
 23 Cu   -0.00202   -0.00186   -0.00944
 24 Cu   -0.00475    0.00253   -0.00989
 25 Cu   -0.00224    0.00129   -0.00626
 26 Cu   -0.00225    0.00130   -0.00418
 27 Cu   -0.00206   -0.00202   -0.01667
 28 Cu    0.00234    0.00169   -0.01922
 29 Cu    0.00034   -0.00016   -0.01389
 30 Cu    0.00137   -0.00028    0.04267
 31 Cu   -0.00073    0.00179    0.03408
 32 Cu   -0.01228    0.00012   -0.05154
 33 Cu   -0.00513   -0.00371   -0.04400
 34 Cu   -0.00061    0.00172   -0.00714
 35 Cu   -0.00261   -0.00361   -0.00359
 36 Cu   -0.00242   -0.00099   -0.00828
 37 Cu    0.00209   -0.00410   -0.01070
 38 Cu    0.00031    0.00155    0.04169
 39 Cu    0.00142    0.00237    0.04373
 40 Cu   -0.00543   -0.00372   -0.04319
 41 Cu    0.00657   -0.00861   -0.02630
 42 Cu    0.00883   -0.00750   -0.02721
 43 Cu    0.00038   -0.00259   -0.00508
 44 Cu    0.00082   -0.00025   -0.00677
 45 Cu   -0.00198    0.00147   -0.01989
 46 Cu   -0.00345   -0.00072   -0.00944
 47 Cu   -0.00479   -0.00139   -0.00675
 48 H    -0.01037    0.01446   -0.00061
 49 H    -0.00751   -0.00788    0.04594
 50 H     0.06500   -0.01826   -0.03750
 51 H    -0.05621    0.00830    0.01312
 52 H     0.00072   -0.00269    0.00373
 53 H     0.01227    0.00366    0.00126
 54 H     0.00619    0.00285   -0.03068
 55 H     0.00783    0.00171   -0.01733
 56 H    -0.00203   -0.00597   -0.02522
 57 H    -0.02471    0.03621   -0.02625
 58 H     0.00233    0.00122    0.02339
 59 H    -0.08583    0.01610    0.01713
 60 H    -0.07068   -0.00457    0.01098
 61 H    -0.00074   -0.00765   -0.03128
 62 H    -0.01718   -0.02492   -0.00966
 63 H     0.00145   -0.00579   -0.04281
 64 H    -0.02268   -0.02616   -0.03918
 65 H     0.01943   -0.05755   -0.00843
 66 O     0.03612    0.01766   -0.04266
 67 O     0.07921    0.03248   -0.04735
 68 O     0.02147    0.02383    0.04304
 69 O    -0.08476   -0.01630    0.02498
 70 O     0.05541   -0.05377   -0.11640
 71 O     0.06643   -0.03175   -0.00571
 72 O    -0.01681    0.00933    0.02411
 73 O    -0.01553    0.05623   -0.06477
 74 Cu   -0.00061    0.00102    0.03691
 75 Cu    0.00130    0.00268    0.04379
 76 Cu    0.00144    0.00145    0.04060
 77 Cu    0.00022    0.00011    0.04067
 78 Cu    0.00040   -0.00287   -0.02737
 79 Cu    0.01376   -0.00368   -0.04857
 80 Cu   -0.00101   -0.02075   -0.03146
 81 Cu    0.00139   -0.01148   -0.01598
 82 Cu   -0.00167    0.00015   -0.00105
 83 Cu    0.00025   -0.00201   -0.00321
 84 Cu   -0.00042   -0.00214   -0.00544
 85 Cu   -0.00027   -0.00075   -0.00617
 86 Cu   -0.00098   -0.00245   -0.00513
 87 Cu   -0.00389    0.00037   -0.00605
 88 Cu    0.00334   -0.00713   -0.00493
 89 Cu    0.00052   -0.00290   -0.00308
 90 Cu   -0.00070   -0.00010    0.04470
 91 Cu   -0.00016    0.00174    0.03623
 92 Cu    0.00170    0.00254    0.03506
 93 Cu    0.00087   -0.00101    0.04283
 94 Cu   -0.00666   -0.01859   -0.02419
 95 Cu    0.00180   -0.00941   -0.01612
 96 Cu   -0.00934   -0.00225   -0.02958
 97 Cu    0.00186    0.00057   -0.00519
 98 Cu   -0.00265    0.00172   -0.00755
 99 Cu    0.00105   -0.00034   -0.01136
100 Cu    0.00176   -0.00040   -0.00435
101 Cu   -0.00382    0.00136   -0.01183
102 Cu   -0.00488    0.00050   -0.00653
103 Cu    0.00259    0.00310   -0.00871
104 Cu    0.00030   -0.00026    0.04280
105 Cu   -0.00075    0.00331    0.03587
106 Cu   -0.00865   -0.00247   -0.03014
107 Cu   -0.00433    0.00493   -0.04694
108 Cu   -0.00136   -0.00053   -0.00671
109 Cu    0.00150   -0.00247   -0.00789
110 Cu   -0.00092   -0.00643   -0.00383
111 Cu   -0.00595    0.00219   -0.00991
112 Cu    0.00091    0.00166    0.03856
113 Cu    0.00188    0.00035    0.04145
114 Cu   -0.00468   -0.01363   -0.04830
115 Cu    0.01332   -0.00602   -0.03985
116 Cu    0.00732   -0.00813   -0.03018
117 Cu   -0.00319    0.00078   -0.00265
118 Cu    0.00136    0.00335   -0.00489
119 Cu   -0.00127    0.00382   -0.00987
120 Cu    0.00302    0.00404   -0.01014
121 Cu    0.00351    0.00626   -0.01113
122 H    -0.00922   -0.01773    0.00625
123 H     0.01395   -0.00788    0.07828
124 H    -0.00070   -0.01226    0.00559
125 H     0.06582    0.01535    0.00284
126 H    -0.02279   -0.00011   -0.02005
127 H    -0.03492   -0.06013    0.00853
128 H    -0.00887   -0.02005   -0.00539
129 H    -0.00320   -0.00201    0.01216
130 H    -0.00643    0.01601    0.02138
131 H     0.00619   -0.01524    0.04661
132 H     0.01787    0.00258   -0.01392
133 H    -0.01556   -0.00890   -0.01323
134 H    -0.01167   -0.00612    0.03145
135 H    -0.02995   -0.01593    0.00118
136 H     0.00370   -0.00442    0.07378
137 H    -0.01041    0.00267   -0.00130
138 H    -0.01227    0.02114   -0.01397
139 O    -0.00601    0.00965   -0.06412
140 O    -0.11503   -0.03285    0.06564
141 O     0.01527    0.01945   -0.08665
142 O    -0.05221    0.04503    0.01439
143 O     0.01544   -0.02082   -0.02007
144 O     0.03991    0.00142   -0.01939
145 O     0.00140    0.01531    0.08140
146 O     0.02038   -0.01863    0.02877

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162223    1.468775   14.188210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444414    3.690626   14.189457    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730520    1.472478   14.196564    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016175    3.691796   14.196179    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294003    4.420870   16.309238    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014444    2.200103   16.307915    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723286    4.424510   16.283480    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439247    2.195041   16.303644    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728616    5.923583   14.195679    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015908    8.144507   14.196912    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293970    5.916833   14.192133    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581965    8.150961   14.182210    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582199    6.653422   16.261052    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293948    8.876669   16.305117    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010370    6.650197   16.309266    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297724    1.466757   14.193320    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583912    3.698973   14.193823    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154768    4.423899   16.281129    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586532    2.198266   16.275910    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161771    5.921065   14.188123    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443772    8.142556   14.189462    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723438    8.877655   16.282282    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438179    6.646837   16.308064    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154366    8.874842   16.282487    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332691    1.736598   19.676809    ( 0.0000,  0.0000,  0.0000)
  49 H      7.409399    2.655610   18.553940    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137329    2.397820   20.102980    ( 0.0000,  0.0000,  0.0000)
  51 H      3.049466    4.574253   19.684471    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205878    4.531295   18.592419    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775521    4.005560   19.694273    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375698    4.882656   18.538667    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697769    1.467978   20.075459    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637985    3.183067   20.098324    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357042    6.180705   19.672813    ( 0.0000,  0.0000,  0.0000)
  58 H      7.541555    6.965035   18.595124    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799407    6.898700   20.018880    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061616    9.099507   19.665060    ( 0.0000,  0.0000,  0.0000)
  61 H      4.230411    8.984124   18.591143    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802514    8.464916   19.712610    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364470    9.338768   18.537214    ( 0.0000,  0.0000,  0.0000)
  64 H      4.872859    5.982113   20.294395    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822982    7.559232   20.312600    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514999    2.578711   19.558282    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056369    4.488659   19.590357    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332508    0.405034   19.551063    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143125    2.335195   20.461280    ( 0.0000,  0.0000,  0.0000)
  70 O      7.736904    6.987497   19.580093    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070602    9.049516   19.587312    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327470    4.842618   19.552415    ( 0.0000,  0.0000,  0.0000)
  73 O      5.349027    6.781747   20.651234    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875136    1.471194   14.183003    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156524    3.693811   14.194260    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446498    1.472757   14.194674    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.735204    3.690043   14.193793    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010746    4.419960   16.319130    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728570    2.198873   16.315539    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.446078    4.425821   16.266649    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154176    2.195859   16.297709    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.449040    5.925848   14.192718    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.733943    8.144418   14.198715    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012070    5.915956   14.199073    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293488    8.147361   14.191545    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296362    6.649067   16.289136    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008854    8.871462   16.325206    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.729195    6.651559   16.316139    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.012077    1.463190   14.200369    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294881    3.694965   14.190765    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867629    4.425007   16.292766    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297430    2.197301   16.287714    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876660    5.920332   14.190701    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160904    8.146576   14.181674    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.441227    8.879902   16.283527    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158054    6.655823   16.286506    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868085    8.878800   16.267389    ( 0.0000,  0.0000,  0.0000)
 122 H      8.091116    1.744132   19.668125    ( 0.0000,  0.0000,  0.0000)
 123 H     15.041905    2.621768   18.563444    ( 0.0000,  0.0000,  0.0000)
 124 H     13.751559    2.391755   20.104536    ( 0.0000,  0.0000,  0.0000)
 125 H     10.664916    4.587787   19.684731    ( 0.0000,  0.0000,  0.0000)
 126 H     11.861961    4.490037   18.546113    ( 0.0000,  0.0000,  0.0000)
 127 H      8.641877    3.968491   19.819912    ( 0.0000,  0.0000,  0.0000)
 128 H     12.333446    1.470680   20.054595    ( 0.0000,  0.0000,  0.0000)
 129 H     12.254475    3.214770   20.038026    ( 0.0000,  0.0000,  0.0000)
 130 H      8.735355    5.567915   19.812344    ( 0.0000,  0.0000,  0.0000)
 131 H     15.079915    7.080591   18.554734    ( 0.0000,  0.0000,  0.0000)
 132 H     13.843088    6.806739   20.073907    ( 0.0000,  0.0000,  0.0000)
 133 H     10.730256    9.011713   19.648086    ( 0.0000,  0.0000,  0.0000)
 134 H     11.898172    8.917852   18.555024    ( 0.0000,  0.0000,  0.0000)
 135 H      8.561569    8.429592   19.681578    ( 0.0000,  0.0000,  0.0000)
 136 H      9.119347    9.362915   18.534477    ( 0.0000,  0.0000,  0.0000)
 137 H     12.393652    5.865394   20.059826    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330975    7.569179   20.086046    ( 0.0000,  0.0000,  0.0000)
 139 O     15.167435    2.572331   19.570142    ( 0.0000,  0.0000,  0.0000)
 140 O     11.730194    4.493902   19.549889    ( 0.0000,  0.0000,  0.0000)
 141 O      9.098874    0.395612   19.544803    ( 0.0000,  0.0000,  0.0000)
 142 O     12.745594    2.340697   20.444347    ( 0.0000,  0.0000,  0.0000)
 143 O     15.194810    7.017911   19.567372    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756293    8.931144   19.560225    ( 0.0000,  0.0000,  0.0000)
 145 O      9.259521    4.728532   20.032838    ( 0.0000,  0.0000,  0.0000)
 146 O     12.837232    6.729875   20.446074    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:30  -3.30   +inf  -537.305252    4             
iter:   2  22:46:27  -3.76  -2.79  -537.225006    3             
iter:   3  22:47:24  -4.42  -2.94  -537.175382    3             
iter:   4  22:48:21  -4.68  -3.21  -537.166724    3             
iter:   5  22:49:19  -5.17  -3.51  -537.163888    3             
iter:   6  22:50:16  -5.44  -3.69  -537.163384    2             
iter:   7  22:51:13  -6.35  -3.76  -537.162917    2             
iter:   8  22:52:11  -5.33  -3.86  -537.162485    3             
iter:   9  22:53:08  -6.23  -4.03  -537.162182    2             
iter:  10  22:54:05  -6.13  -4.16  -537.162404    2             
iter:  11  22:55:02  -6.96  -4.30  -537.162221    2             
iter:  12  22:56:00  -6.84  -4.37  -537.162392    2             
iter:  13  22:56:57  -6.81  -4.43  -537.162308    2             
iter:  14  22:57:55  -7.95  -4.67  -537.162291    2             

Converged after 14 iterations.

Dipole moment: (92.517287, -28.094201, 0.953484) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.510649
Potential:     +922.860634
External:        +0.000000
XC:            -249.839799
Entropy (-ST):   -1.071355
Local:          +21.863200
--------------------------
Free energy:   -537.697969
Extrapolated:  -537.162291

Fermi level: -1.93752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02733    0.35528
  0   592     -2.01264    0.33972
  0   593     -1.91717    0.22464
  0   594     -1.90071    0.20449

  1   591     -2.08299    0.40536
  1   592     -2.01810    0.34560
  1   593     -1.99535    0.32034
  1   594     -1.98071    0.30316


No gap

Forces in eV/Ang:
  0 Cu   -0.00142   -0.00078    0.03428
  1 Cu    0.00154    0.00396    0.04439
  2 Cu    0.00216   -0.00062    0.04189
  3 Cu    0.00113    0.00101    0.04394
  4 Cu    0.00435   -0.00900   -0.04368
  5 Cu    0.00985   -0.00874   -0.03648
  6 Cu   -0.00252   -0.00802   -0.02840
  7 Cu   -0.00847   -0.01201   -0.02633
  8 Cu   -0.00118   -0.00071    0.00434
  9 Cu    0.00127    0.00142    0.00084
 10 Cu    0.00123   -0.00381   -0.00483
 11 Cu   -0.00096    0.00232   -0.00210
 12 Cu   -0.00012    0.00584    0.00058
 13 Cu    0.00131   -0.00195    0.00538
 14 Cu    0.00127    0.00204   -0.00652
 15 Cu   -0.00222    0.00090    0.00323
 16 Cu   -0.00106    0.00071    0.04391
 17 Cu   -0.00139    0.00133    0.03391
 18 Cu    0.00270    0.00060    0.03588
 19 Cu    0.00048   -0.00047    0.03890
 20 Cu   -0.01413   -0.01416   -0.04697
 21 Cu   -0.01108   -0.01245   -0.02887
 22 Cu   -0.00314   -0.00262   -0.03384
 23 Cu    0.00257   -0.00175    0.00757
 24 Cu    0.00111   -0.00085    0.00156
 25 Cu    0.00571    0.00269    0.01144
 26 Cu    0.00273   -0.00093    0.01418
 27 Cu   -0.00472    0.00242   -0.01060
 28 Cu    0.00350   -0.00224    0.00282
 29 Cu    0.00472   -0.00148   -0.00489
 30 Cu    0.00150   -0.00020    0.04331
 31 Cu   -0.00027    0.00165    0.03496
 32 Cu   -0.01088    0.00149   -0.06230
 33 Cu   -0.00553   -0.00470   -0.05465
 34 Cu    0.00436    0.00131    0.00094
 35 Cu    0.00239   -0.00050    0.00053
 36 Cu   -0.00026   -0.00219    0.00169
 37 Cu   -0.00084   -0.00643   -0.00173
 38 Cu   -0.00028    0.00161    0.04188
 39 Cu    0.00101    0.00243    0.04426
 40 Cu   -0.00749   -0.00473   -0.05291
 41 Cu    0.00513   -0.00826   -0.04002
 42 Cu    0.00736   -0.00935   -0.03980
 43 Cu   -0.00112    0.00204    0.00718
 44 Cu    0.00206    0.00039    0.00530
 45 Cu    0.00094   -0.00176   -0.00436
 46 Cu   -0.00152    0.00092   -0.00341
 47 Cu   -0.00405   -0.00139   -0.00079
 48 H    -0.03241    0.03924    0.00299
 49 H    -0.00281   -0.01374    0.00435
 50 H     0.06122   -0.00111   -0.04050
 51 H     0.03149    0.00677   -0.01521
 52 H    -0.00640    0.00104   -0.02592
 53 H     0.00640   -0.01251    0.00521
 54 H     0.01041   -0.00118   -0.03983
 55 H    -0.03628   -0.05576   -0.04600
 56 H    -0.03401    0.05967   -0.05842
 57 H     0.03711   -0.05111    0.00628
 58 H     0.02038   -0.00211    0.05315
 59 H     0.00391    0.00271   -0.00367
 60 H    -0.02800   -0.00966   -0.01006
 61 H    -0.02541   -0.00305    0.02394
 62 H    -0.01088   -0.02945    0.00114
 63 H     0.00700    0.00136   -0.06658
 64 H    -0.04167   -0.07192   -0.05531
 65 H    -0.04957    0.04640   -0.04594
 66 O    -0.02553    0.09000   -0.00723
 67 O    -0.01568    0.00824    0.01200
 68 O    -0.00792    0.04626    0.06680
 69 O     0.00442   -0.03130    0.12262
 70 O     0.01258   -0.01521   -0.11389
 71 O     0.05875   -0.03042   -0.03784
 72 O    -0.01979    0.03491    0.03068
 73 O     0.03279    0.00788    0.08110
 74 Cu   -0.00019    0.00070    0.03704
 75 Cu    0.00103    0.00246    0.04384
 76 Cu    0.00225    0.00130    0.04087
 77 Cu    0.00079   -0.00012    0.04111
 78 Cu   -0.00147   -0.00175   -0.03213
 79 Cu    0.01336   -0.00225   -0.05822
 80 Cu   -0.00168   -0.02191   -0.04053
 81 Cu    0.00121   -0.01179   -0.02444
 82 Cu   -0.00133    0.00191    0.00359
 83 Cu    0.00054   -0.00176   -0.00522
 84 Cu   -0.00165   -0.00094    0.00270
 85 Cu   -0.00562   -0.00124    0.00271
 86 Cu   -0.00275   -0.00285    0.00588
 87 Cu   -0.00044    0.00125    0.00699
 88 Cu   -0.00136    0.00095    0.00669
 89 Cu    0.00112   -0.00472    0.00780
 90 Cu   -0.00130    0.00013    0.04454
 91 Cu   -0.00103    0.00176    0.03663
 92 Cu    0.00212    0.00285    0.03537
 93 Cu    0.00066   -0.00092    0.04280
 94 Cu   -0.00658   -0.01828   -0.03445
 95 Cu    0.00141   -0.01043   -0.02731
 96 Cu   -0.00947   -0.00372   -0.04086
 97 Cu   -0.00505   -0.00325    0.00244
 98 Cu   -0.00863    0.00301    0.00030
 99 Cu    0.00071   -0.00035    0.00073
100 Cu    0.00176   -0.00216    0.00174
101 Cu    0.00103    0.00405    0.00518
102 Cu   -0.00102    0.00075    0.00366
103 Cu   -0.00226    0.00347    0.00873
104 Cu   -0.00042   -0.00050    0.04290
105 Cu   -0.00142    0.00320    0.03604
106 Cu   -0.01048   -0.00373   -0.03873
107 Cu   -0.00346    0.00586   -0.04906
108 Cu   -0.00223   -0.00019   -0.00037
109 Cu   -0.00020   -0.00089    0.00128
110 Cu   -0.00134   -0.00049   -0.00194
111 Cu   -0.00193   -0.00196    0.00352
112 Cu    0.00164    0.00167    0.03914
113 Cu    0.00280    0.00041    0.04155
114 Cu   -0.00430   -0.01558   -0.05922
115 Cu    0.01532   -0.00682   -0.05130
116 Cu    0.00762   -0.00974   -0.03473
117 Cu   -0.00369   -0.00081    0.00469
118 Cu   -0.00238    0.00365    0.01333
119 Cu   -0.00422   -0.00085   -0.00101
120 Cu    0.00033    0.00287    0.00765
121 Cu    0.00044   -0.00213   -0.00207
122 H     0.02935   -0.06351    0.00008
123 H    -0.01742    0.00252   -0.05109
124 H    -0.12038   -0.02276    0.04535
125 H    -0.08005    0.00293    0.04220
126 H    -0.02402   -0.00033   -0.04402
127 H     0.05004    0.02717    0.05148
128 H     0.03441    0.07920    0.04285
129 H     0.02095   -0.07269    0.06382
130 H     0.03886   -0.06254    0.05982
131 H     0.00466   -0.00915    0.05459
132 H    -0.00995   -0.01598    0.01029
133 H     0.01537   -0.00021   -0.01076
134 H     0.01512   -0.00550   -0.10677
135 H    -0.01786    0.00507   -0.02097
136 H    -0.00400   -0.00158   -0.05701
137 H    -0.00262   -0.00879    0.00270
138 H    -0.01738    0.02855   -0.00917
139 O     0.04613   -0.04179    0.05888
140 O     0.06294   -0.03206    0.02590
141 O     0.02463   -0.06250    0.06480
142 O    -0.01440    0.03643   -0.17389
143 O    -0.04853    0.06408   -0.08620
144 O    -0.04755    0.01173    0.11349
145 O    -0.13019    0.01554   -0.09032
146 O     0.07013   -0.00772    0.00327

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161630    1.467434   14.185870    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444074    3.689505   14.186789    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730065    1.471897   14.193534    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015378    3.691464   14.193752    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292877    4.418978   16.306818    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014430    2.199191   16.301280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722612    4.423208   16.278667    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439186    2.194206   16.298889    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726963    5.922807   14.192358    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013928    8.144410   14.193016    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292483    5.916416   14.189916    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581269    8.150205   14.179701    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581310    6.651677   16.257141    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293614    8.875867   16.298307    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009249    6.649369   16.304928    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297597    1.466655   14.190014    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583328    3.698242   14.192975    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154076    4.423053   16.278423    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586165    2.196914   16.273691    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161244    5.919695   14.186215    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442601    8.141630   14.187087    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722326    8.877090   16.277321    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437039    6.645912   16.305934    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153099    8.874228   16.280803    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331039    1.740456   19.677480    ( 0.0000,  0.0000,  0.0000)
  49 H      7.405823    2.653271   18.555875    ( 0.0000,  0.0000,  0.0000)
  50 H      6.142556    2.391735   20.097635    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053748    4.578016   19.682688    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204417    4.533657   18.584946    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777718    4.006711   19.693110    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377180    4.883875   18.535185    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695279    1.461522   20.064835    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636348    3.181573   20.086793    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356969    6.179210   19.668332    ( 0.0000,  0.0000,  0.0000)
  58 H      7.533757    6.966058   18.588920    ( 0.0000,  0.0000,  0.0000)
  59 H      6.777773    6.903170   20.005817    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059665    9.091092   19.664500    ( 0.0000,  0.0000,  0.0000)
  61 H      4.224216    8.976109   18.586884    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800308    8.464794   19.708545    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368268    9.337544   18.532801    ( 0.0000,  0.0000,  0.0000)
  64 H      4.872723    5.975070   20.268268    ( 0.0000,  0.0000,  0.0000)
  65 H      4.818842    7.554951   20.290951    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514015    2.576998   19.559391    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057659    4.493358   19.581476    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334695    0.405257   19.552761    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143145    2.331375   20.463523    ( 0.0000,  0.0000,  0.0000)
  70 O      7.725126    6.984067   19.569262    ( 0.0000,  0.0000,  0.0000)
  71 O      4.071307    9.040060   19.575124    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328422    4.845352   19.551105    ( 0.0000,  0.0000,  0.0000)
  73 O      5.345824    6.779074   20.635883    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874800    1.470824   14.182063    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156509    3.693513   14.194184    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446250    1.472164   14.192707    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.735325    3.689543   14.192145    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010297    4.419262   16.316253    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727065    2.198134   16.312335    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.446937    4.424059   16.266342    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153923    2.194849   16.295995    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.449902    5.925076   14.190980    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.734144    8.144263   14.196465    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012678    5.915171   14.195867    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293387    8.146602   14.190238    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295148    6.648562   16.286922    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007423    8.871033   16.322787    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.729231    6.651127   16.312267    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011673    1.462657   14.198691    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294936    3.693684   14.188547    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867413    4.423221   16.293014    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296328    2.197133   16.284832    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875988    5.919653   14.189601    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.161367    8.146360   14.179072    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440451    8.879598   16.280343    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158739    6.655391   16.282560    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868245    8.878628   16.263745    ( 0.0000,  0.0000,  0.0000)
 122 H      8.089293    1.737272   19.667172    ( 0.0000,  0.0000,  0.0000)
 123 H     15.044140    2.622372   18.563933    ( 0.0000,  0.0000,  0.0000)
 124 H     13.743606    2.391593   20.109987    ( 0.0000,  0.0000,  0.0000)
 125 H     10.662304    4.588528   19.691412    ( 0.0000,  0.0000,  0.0000)
 126 H     11.851927    4.486301   18.548613    ( 0.0000,  0.0000,  0.0000)
 127 H      8.632673    3.967928   19.823724    ( 0.0000,  0.0000,  0.0000)
 128 H     12.334193    1.472791   20.056606    ( 0.0000,  0.0000,  0.0000)
 129 H     12.250965    3.211643   20.042731    ( 0.0000,  0.0000,  0.0000)
 130 H      8.723624    5.564821   19.816807    ( 0.0000,  0.0000,  0.0000)
 131 H     15.078850    7.078238   18.557547    ( 0.0000,  0.0000,  0.0000)
 132 H     13.847512    6.806183   20.070284    ( 0.0000,  0.0000,  0.0000)
 133 H     10.734803    9.006353   19.645315    ( 0.0000,  0.0000,  0.0000)
 134 H     11.900417    8.915752   18.550252    ( 0.0000,  0.0000,  0.0000)
 135 H      8.555871    8.431531   19.676675    ( 0.0000,  0.0000,  0.0000)
 136 H      9.121186    9.362646   18.531072    ( 0.0000,  0.0000,  0.0000)
 137 H     12.392773    5.867797   20.062293    ( 0.0000,  0.0000,  0.0000)
 138 H     12.333868    7.571810   20.085307    ( 0.0000,  0.0000,  0.0000)
 139 O     15.169241    2.569599   19.574004    ( 0.0000,  0.0000,  0.0000)
 140 O     11.726298    4.488304   19.556930    ( 0.0000,  0.0000,  0.0000)
 141 O      9.094294    0.388615   19.546059    ( 0.0000,  0.0000,  0.0000)
 142 O     12.742763    2.340833   20.438483    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191981    7.019569   19.561507    ( 0.0000,  0.0000,  0.0000)
 144 O     11.754426    8.930810   19.565017    ( 0.0000,  0.0000,  0.0000)
 145 O      9.242949    4.729639   20.039274    ( 0.0000,  0.0000,  0.0000)
 146 O     12.845486    6.732521   20.448941    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:59:30  -3.22   +inf  -537.297911    4             
iter:   2  23:00:28  -3.71  -2.76  -537.233656    3             
iter:   3  23:01:25  -4.40  -2.89  -537.175312    3             
iter:   4  23:02:22  -4.59  -3.15  -537.164444    3             
iter:   5  23:03:20  -4.89  -3.42  -537.159347    2             
iter:   6  23:04:17  -5.24  -3.56  -537.158534    3             
iter:   7  23:05:15  -6.00  -3.64  -537.157584    3             
iter:   8  23:06:12  -5.24  -3.78  -537.156955    3             
iter:   9  23:07:09  -6.29  -3.99  -537.156693    2             
iter:  10  23:08:07  -5.90  -3.97  -537.156936    3             
iter:  11  23:09:04  -7.00  -4.13  -537.156765    2             
iter:  12  23:10:02  -6.96  -4.37  -537.156820    2             
iter:  13  23:10:59  -7.21  -4.36  -537.156715    2             
iter:  14  23:11:56  -7.32  -4.60  -537.156742    2             
iter:  15  23:12:54  -7.86  -4.82  -537.156728    2             

Converged after 15 iterations.

Dipole moment: (92.665998, -27.568981, 0.943826) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1230.714733
Potential:     +922.226510
External:        +0.000000
XC:            -249.995580
Entropy (-ST):   -1.071087
Local:          +21.862619
--------------------------
Free energy:   -537.692271
Extrapolated:  -537.156728

Fermi level: -1.94046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.03030    0.35532
  0   592     -2.01543    0.33956
  0   593     -1.91932    0.22367
  0   594     -1.90480    0.20589

  1   591     -2.08557    0.40508
  1   592     -2.02127    0.34586
  1   593     -1.99931    0.32152
  1   594     -1.98256    0.30186


No gap

Forces in eV/Ang:
  0 Cu   -0.00203   -0.00102    0.03496
  1 Cu    0.00158    0.00419    0.04520
  2 Cu    0.00233   -0.00059    0.04351
  3 Cu    0.00063    0.00092    0.04492
  4 Cu    0.00381   -0.00905   -0.05615
  5 Cu    0.00809   -0.01011   -0.04684
  6 Cu   -0.00034   -0.00574   -0.03731
  7 Cu   -0.00863   -0.01182   -0.04030
  8 Cu   -0.00140    0.00143    0.01163
  9 Cu   -0.00265    0.00263    0.00672
 10 Cu   -0.00136   -0.00380   -0.00026
 11 Cu    0.00257    0.00446   -0.00131
 12 Cu    0.00361    0.01022   -0.00139
 13 Cu   -0.00270   -0.00313    0.01502
 14 Cu   -0.00208    0.00436   -0.00107
 15 Cu   -0.00701    0.00017    0.00999
 16 Cu   -0.00084    0.00067    0.04606
 17 Cu   -0.00168    0.00083    0.03636
 18 Cu    0.00240    0.00082    0.03688
 19 Cu    0.00016   -0.00069    0.03983
 20 Cu   -0.01333   -0.01621   -0.05695
 21 Cu   -0.01065   -0.01284   -0.03947
 22 Cu   -0.00178   -0.00379   -0.03744
 23 Cu    0.00534    0.00057    0.01679
 24 Cu    0.00760   -0.00444    0.01058
 25 Cu    0.01038    0.00094    0.01426
 26 Cu    0.00738   -0.00191    0.01765
 27 Cu    0.00065    0.00282   -0.01348
 28 Cu    0.00131   -0.00379    0.00850
 29 Cu    0.00318   -0.00120   -0.00302
 30 Cu    0.00135   -0.00019    0.04464
 31 Cu   -0.00033    0.00219    0.03763
 32 Cu   -0.00831    0.00151   -0.07048
 33 Cu   -0.00665   -0.00621   -0.06475
 34 Cu    0.00658    0.00064    0.00653
 35 Cu    0.00684    0.00455    0.00104
 36 Cu    0.00208   -0.00275    0.00617
 37 Cu   -0.00119   -0.00323   -0.00178
 38 Cu    0.00007    0.00162    0.04319
 39 Cu    0.00083    0.00255    0.04541
 40 Cu   -0.00944   -0.00568   -0.06033
 41 Cu    0.00249   -0.00932   -0.05296
 42 Cu    0.00492   -0.01038   -0.05135
 43 Cu   -0.00089    0.00550    0.01210
 44 Cu    0.00040    0.00073    0.01215
 45 Cu   -0.00199   -0.00279   -0.00563
 46 Cu   -0.00101    0.00173   -0.00506
 47 Cu   -0.00054    0.00181    0.00266
 48 H     0.09841   -0.14084    0.03306
 49 H     0.00035   -0.00786   -0.01854
 50 H    -0.06108    0.01349    0.02423
 51 H    -0.04922    0.01640   -0.02582
 52 H    -0.00942    0.00491   -0.10293
 53 H     0.01514    0.00286    0.00774
 54 H     0.00864   -0.00336    0.02325
 55 H     0.06738    0.10914    0.06224
 56 H     0.08716   -0.09177    0.04933
 57 H    -0.01908    0.04108    0.00552
 58 H    -0.00521   -0.01130   -0.12464
 59 H     0.16088   -0.01533   -0.05108
 60 H     0.07335   -0.01326   -0.04363
 61 H     0.01495   -0.02018   -0.29131
 62 H     0.03021    0.02482    0.00907
 63 H     0.00280    0.01258    0.13009
 64 H     0.06099    0.08794    0.04109
 65 H    -0.02522    0.02789   -0.01486
 66 O     0.01196   -0.02561    0.00345
 67 O     0.06602   -0.04526    0.10717
 68 O    -0.02330   -0.04073   -0.14653
 69 O    -0.10312   -0.04292   -0.17119
 70 O    -0.05635    0.01967    0.15446
 71 O    -0.10560    0.00695    0.34870
 72 O    -0.04697    0.01430   -0.03062
 73 O    -0.08670   -0.11581    0.02784
 74 Cu   -0.00023    0.00082    0.03954
 75 Cu    0.00140    0.00268    0.04658
 76 Cu    0.00183    0.00147    0.04331
 77 Cu    0.00021    0.00043    0.04450
 78 Cu   -0.00361   -0.00022   -0.03620
 79 Cu    0.01185   -0.00095   -0.06494
 80 Cu   -0.00216   -0.02289   -0.04824
 81 Cu    0.00130   -0.01134   -0.03208
 82 Cu    0.00048    0.00354   -0.00048
 83 Cu   -0.00141    0.00032   -0.00895
 84 Cu   -0.00364    0.00221    0.00260
 85 Cu   -0.00817   -0.00037    0.00322
 86 Cu   -0.00069   -0.00225    0.00901
 87 Cu    0.00571    0.00127    0.01573
 88 Cu   -0.00798    0.00902    0.00865
 89 Cu   -0.00059   -0.00202    0.01077
 90 Cu   -0.00071   -0.00017    0.04656
 91 Cu   -0.00007    0.00204    0.03824
 92 Cu    0.00180    0.00261    0.03886
 93 Cu    0.00093   -0.00108    0.04512
 94 Cu   -0.00536   -0.01805   -0.04256
 95 Cu    0.00017   -0.01223   -0.03499
 96 Cu   -0.00874   -0.00524   -0.05056
 97 Cu   -0.01156   -0.00422    0.00461
 98 Cu   -0.01015    0.00003    0.00333
 99 Cu   -0.00229    0.00058    0.01041
100 Cu    0.00044   -0.00131    0.00418
101 Cu    0.00558    0.00112   -0.00421
102 Cu    0.00208    0.00230    0.00628
103 Cu   -0.00448    0.00192    0.01188
104 Cu    0.00067   -0.00036    0.04490
105 Cu   -0.00067    0.00298    0.03806
106 Cu   -0.01141   -0.00511   -0.04571
107 Cu   -0.00259    0.00758   -0.05075
108 Cu   -0.00055   -0.00059    0.00016
109 Cu   -0.00069    0.00089    0.00569
110 Cu   -0.00027    0.00550   -0.00893
111 Cu    0.00230   -0.00474    0.01261
112 Cu    0.00117    0.00141    0.04272
113 Cu    0.00234   -0.00005    0.04475
114 Cu   -0.00441   -0.01851   -0.06554
115 Cu    0.01524   -0.00884   -0.05862
116 Cu    0.00622   -0.01146   -0.03596
117 Cu    0.00084   -0.00309    0.00425
118 Cu   -0.00664   -0.00105    0.01833
119 Cu    0.00023   -0.00446    0.01482
120 Cu   -0.00462   -0.00301    0.01045
121 Cu   -0.00151   -0.00899    0.00370
122 H    -0.01766    0.01108   -0.00452
123 H    -0.00601   -0.00674    0.06918
124 H     0.03671   -0.01298   -0.02535
125 H    -0.05844   -0.01500    0.05701
126 H    -0.02428   -0.00399    0.07006
127 H    -0.01797   -0.02488    0.03220
128 H    -0.04738   -0.06159   -0.02990
129 H    -0.04077    0.03465   -0.01174
130 H    -0.07950    0.08833    0.00689
131 H    -0.03639    0.02410   -0.23463
132 H     0.02198   -0.00370   -0.00493
133 H    -0.17943    0.00954    0.03664
134 H    -0.02496    0.00190    0.19345
135 H    -0.13132   -0.20077    0.00095
136 H    -0.01993   -0.02905    0.12456
137 H     0.08611    0.08394    0.06628
138 H     0.04018   -0.02335    0.04219
139 O    -0.10116    0.18762   -0.11340
140 O     0.00243    0.03888   -0.11478
141 O     0.13385    0.20283   -0.16367
142 O    -0.03689    0.04059    0.08772
143 O     0.10039   -0.08751    0.21867
144 O     0.21224   -0.02365   -0.26283
145 O     0.13466   -0.07155   -0.03911
146 O    -0.18565   -0.07919   -0.09733

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.162005    1.468282   14.187350    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444289    3.690214   14.188476    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730353    1.472264   14.195450    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015882    3.691674   14.195287    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293589    4.420174   16.308348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014439    2.199767   16.305475    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723038    4.424031   16.281710    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439224    2.194734   16.301895    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728008    5.923298   14.194458    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015180    8.144471   14.195479    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293423    5.916680   14.191318    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581709    8.150683   14.181287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581872    6.652780   16.259613    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293826    8.876374   16.302613    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009958    6.649892   16.307671    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297678    1.466720   14.192105    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583697    3.698704   14.193511    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154514    4.423588   16.280134    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586397    2.197769   16.275094    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161577    5.920561   14.187421    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443341    8.142215   14.188589    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723029    8.877447   16.280458    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437760    6.646497   16.307281    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153900    8.874616   16.281867    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332084    1.738017   19.677056    ( 0.0000,  0.0000,  0.0000)
  49 H      7.408084    2.654750   18.554652    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139251    2.395582   20.101015    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051041    4.575637   19.683815    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205340    4.532164   18.589671    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776329    4.005983   19.693845    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376243    4.883104   18.537386    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696853    1.465604   20.071552    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637383    3.182518   20.094084    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357015    6.180155   19.671165    ( 0.0000,  0.0000,  0.0000)
  58 H      7.538687    6.965411   18.592843    ( 0.0000,  0.0000,  0.0000)
  59 H      6.791452    6.900344   20.014076    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060898    9.096413   19.664854    ( 0.0000,  0.0000,  0.0000)
  61 H      4.228133    8.981177   18.589577    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801703    8.464872   19.711115    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365867    9.338318   18.535591    ( 0.0000,  0.0000,  0.0000)
  64 H      4.872809    5.979523   20.284787    ( 0.0000,  0.0000,  0.0000)
  65 H      4.821460    7.557658   20.304639    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514637    2.578081   19.558690    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056843    4.490387   19.587091    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333313    0.405116   19.551687    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143132    2.333790   20.462105    ( 0.0000,  0.0000,  0.0000)
  70 O      7.732573    6.986236   19.576110    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070861    9.046039   19.582830    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327820    4.843624   19.551933    ( 0.0000,  0.0000,  0.0000)
  73 O      5.347849    6.780764   20.645589    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875012    1.471058   14.182657    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156519    3.693701   14.194232    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446407    1.472539   14.193951    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.735248    3.689859   14.193187    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010581    4.419704   16.318072    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728016    2.198601   16.314361    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.446394    4.425173   16.266536    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154083    2.195488   16.297079    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.449357    5.925564   14.192079    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.734017    8.144361   14.197888    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012294    5.915667   14.197894    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293451    8.147082   14.191065    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295916    6.648882   16.288322    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008328    8.871304   16.324317    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.729208    6.651400   16.314715    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011928    1.462994   14.199752    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294901    3.694494   14.189949    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867550    4.424350   16.292857    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297025    2.197240   16.286654    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876413    5.920082   14.190297    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.161074    8.146497   14.180717    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440941    8.879790   16.282356    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158306    6.655664   16.285054    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868144    8.878737   16.266049    ( 0.0000,  0.0000,  0.0000)
 122 H      8.090445    1.741609   19.667775    ( 0.0000,  0.0000,  0.0000)
 123 H     15.042727    2.621990   18.563624    ( 0.0000,  0.0000,  0.0000)
 124 H     13.748634    2.391695   20.106541    ( 0.0000,  0.0000,  0.0000)
 125 H     10.663956    4.588059   19.687188    ( 0.0000,  0.0000,  0.0000)
 126 H     11.858271    4.488663   18.547033    ( 0.0000,  0.0000,  0.0000)
 127 H      8.638492    3.968284   19.821314    ( 0.0000,  0.0000,  0.0000)
 128 H     12.333720    1.471456   20.055334    ( 0.0000,  0.0000,  0.0000)
 129 H     12.253184    3.213620   20.039756    ( 0.0000,  0.0000,  0.0000)
 130 H      8.731041    5.566777   19.813985    ( 0.0000,  0.0000,  0.0000)
 131 H     15.079523    7.079725   18.555768    ( 0.0000,  0.0000,  0.0000)
 132 H     13.844714    6.806535   20.072575    ( 0.0000,  0.0000,  0.0000)
 133 H     10.731928    9.009742   19.647067    ( 0.0000,  0.0000,  0.0000)
 134 H     11.898997    8.917079   18.553269    ( 0.0000,  0.0000,  0.0000)
 135 H      8.559474    8.430305   19.679775    ( 0.0000,  0.0000,  0.0000)
 136 H      9.120023    9.362816   18.533225    ( 0.0000,  0.0000,  0.0000)
 137 H     12.393329    5.866278   20.060733    ( 0.0000,  0.0000,  0.0000)
 138 H     12.332039    7.570147   20.085774    ( 0.0000,  0.0000,  0.0000)
 139 O     15.168099    2.571326   19.571562    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728761    4.491844   19.552479    ( 0.0000,  0.0000,  0.0000)
 141 O      9.097190    0.393039   19.545265    ( 0.0000,  0.0000,  0.0000)
 142 O     12.744553    2.340747   20.442190    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193770    7.018521   19.565215    ( 0.0000,  0.0000,  0.0000)
 144 O     11.755607    8.931021   19.561987    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253427    4.728939   20.035205    ( 0.0000,  0.0000,  0.0000)
 146 O     12.840267    6.730848   20.447128    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:14:29  -3.60   +inf  -537.227944    4             
iter:   2  23:15:26  -4.08  -2.95  -537.194988    3             
iter:   3  23:16:24  -4.77  -3.08  -537.173095    3             
iter:   4  23:17:21  -5.00  -3.36  -537.168861    3             
iter:   5  23:18:18  -5.26  -3.62  -537.166036    2             
iter:   6  23:19:16  -5.69  -3.75  -537.165551    2             
iter:   7  23:20:13  -6.37  -3.85  -537.165409    2             
iter:   8  23:21:10  -5.72  -4.00  -537.165768    2             
iter:   9  23:22:07  -6.61  -4.22  -537.165736    2             
iter:  10  23:23:05  -6.57  -4.14  -537.165363    2             
iter:  11  23:24:02  -6.81  -4.45  -537.165307    2             
iter:  12  23:24:59  -7.61  -4.55  -537.165291    2             

Converged after 12 iterations.

Dipole moment: (92.573069, -27.909987, 0.953189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.224544
Potential:     +922.607000
External:        +0.000000
XC:            -249.893023
Entropy (-ST):   -1.071348
Local:          +21.880950
--------------------------
Free energy:   -537.700965
Extrapolated:  -537.165291

Fermi level: -1.93769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02740    0.35518
  0   592     -2.01282    0.33973
  0   593     -1.91720    0.22448
  0   594     -1.90123    0.20493

  1   591     -2.08306    0.40529
  1   592     -2.01825    0.34559
  1   593     -1.99576    0.32062
  1   594     -1.98062    0.30286


No gap

Forces in eV/Ang:
  0 Cu   -0.00165   -0.00086    0.03433
  1 Cu    0.00148    0.00408    0.04434
  2 Cu    0.00261   -0.00049    0.04253
  3 Cu    0.00108    0.00096    0.04431
  4 Cu    0.00372   -0.00906   -0.04867
  5 Cu    0.00900   -0.00932   -0.04010
  6 Cu   -0.00205   -0.00719   -0.03235
  7 Cu   -0.00905   -0.01216   -0.03182
  8 Cu   -0.00127   -0.00036    0.00508
  9 Cu   -0.00018    0.00199    0.00156
 10 Cu   -0.00006   -0.00446   -0.00386
 11 Cu   -0.00037    0.00356   -0.00206
 12 Cu    0.00154    0.00509   -0.00603
 13 Cu   -0.00056   -0.00170    0.00170
 14 Cu   -0.00053    0.00091   -0.00972
 15 Cu   -0.00388    0.00008    0.00075
 16 Cu   -0.00114    0.00061    0.04430
 17 Cu   -0.00185    0.00107    0.03437
 18 Cu    0.00267    0.00059    0.03596
 19 Cu    0.00031   -0.00065    0.03880
 20 Cu   -0.01430   -0.01503   -0.05072
 21 Cu   -0.01139   -0.01252   -0.03293
 22 Cu   -0.00290   -0.00293   -0.03554
 23 Cu    0.00335   -0.00041    0.01071
 24 Cu    0.00284   -0.00272    0.00497
 25 Cu    0.00652    0.00275    0.01234
 26 Cu    0.00341   -0.00194    0.01505
 27 Cu   -0.00183    0.00133   -0.01690
 28 Cu    0.00286   -0.00070   -0.00377
 29 Cu    0.00354   -0.00233   -0.01259
 30 Cu    0.00128   -0.00016    0.04334
 31 Cu   -0.00059    0.00194    0.03555
 32 Cu   -0.01032    0.00156   -0.06576
 33 Cu   -0.00590   -0.00539   -0.05818
 34 Cu    0.00456    0.00034    0.00266
 35 Cu    0.00321    0.00171   -0.00041
 36 Cu    0.00165   -0.00328   -0.00377
 37 Cu   -0.00167   -0.00472   -0.00786
 38 Cu    0.00024    0.00150    0.04234
 39 Cu    0.00120    0.00248    0.04454
 40 Cu   -0.00800   -0.00501   -0.05500
 41 Cu    0.00393   -0.00870   -0.04452
 42 Cu    0.00636   -0.00978   -0.04367
 43 Cu   -0.00087    0.00353    0.00776
 44 Cu    0.00158    0.00011    0.00692
 45 Cu   -0.00193   -0.00021   -0.00890
 46 Cu   -0.00275    0.00102   -0.01299
 47 Cu   -0.00200    0.00041   -0.00848
 48 H     0.01353   -0.02613    0.01413
 49 H     0.00002   -0.00990   -0.00528
 50 H     0.01353    0.00694   -0.01582
 51 H     0.00031    0.01033   -0.02006
 52 H    -0.00804    0.00404   -0.05095
 53 H     0.00892   -0.00717    0.00735
 54 H     0.00941   -0.00250   -0.01557
 55 H     0.00594    0.01148   -0.00112
 56 H     0.01326    0.00204   -0.01343
 57 H     0.01659   -0.01770    0.00719
 58 H     0.01457   -0.00563   -0.00745
 59 H     0.06540   -0.00645   -0.01676
 60 H     0.00905   -0.00953   -0.02415
 61 H    -0.00849   -0.00807   -0.08639
 62 H     0.00537   -0.00934    0.00688
 63 H     0.00390    0.00695    0.00720
 64 H    -0.00390   -0.00968   -0.01148
 65 H    -0.03758    0.04276   -0.02866
 66 O    -0.02448    0.04999   -0.00314
 67 O     0.00563    0.00024    0.04998
 68 O    -0.00939    0.01697   -0.00216
 69 O    -0.03497   -0.03692    0.01635
 70 O    -0.00467    0.00203   -0.03556
 71 O    -0.00506   -0.03613    0.09512
 72 O    -0.02989    0.02467    0.01643
 73 O     0.01980   -0.02949    0.01189
 74 Cu   -0.00041    0.00092    0.03772
 75 Cu    0.00132    0.00260    0.04491
 76 Cu    0.00166    0.00152    0.04141
 77 Cu    0.00023    0.00023    0.04221
 78 Cu   -0.00191   -0.00119   -0.03368
 79 Cu    0.01298   -0.00169   -0.06077
 80 Cu   -0.00134   -0.02238   -0.04289
 81 Cu    0.00159   -0.01144   -0.02672
 82 Cu   -0.00096    0.00190    0.00111
 83 Cu   -0.00017   -0.00113   -0.00848
 84 Cu   -0.00193    0.00002    0.00089
 85 Cu   -0.00577   -0.00114    0.00061
 86 Cu   -0.00208   -0.00268   -0.00027
 87 Cu    0.00149    0.00116    0.00559
 88 Cu   -0.00463    0.00463    0.00211
 89 Cu   -0.00046   -0.00361    0.00396
 90 Cu   -0.00072   -0.00018    0.04532
 91 Cu   -0.00013    0.00191    0.03729
 92 Cu    0.00177    0.00262    0.03663
 93 Cu    0.00080   -0.00101    0.04357
 94 Cu   -0.00556   -0.01826   -0.03687
 95 Cu    0.00144   -0.01131   -0.02953
 96 Cu   -0.00887   -0.00441   -0.04376
 97 Cu   -0.00694   -0.00332    0.00137
 98 Cu   -0.00851    0.00195   -0.00017
 99 Cu    0.00058    0.00012    0.00211
100 Cu    0.00166   -0.00212    0.00091
101 Cu    0.00322    0.00331   -0.00255
102 Cu    0.00050    0.00113   -0.00136
103 Cu   -0.00439    0.00282    0.00331
104 Cu    0.00042   -0.00023    0.04369
105 Cu   -0.00072    0.00313    0.03690
106 Cu   -0.01032   -0.00408   -0.04065
107 Cu   -0.00335    0.00661   -0.05030
108 Cu   -0.00117   -0.00058   -0.00223
109 Cu   -0.00000   -0.00031    0.00061
110 Cu   -0.00139    0.00101   -0.00863
111 Cu    0.00148   -0.00361    0.00116
112 Cu    0.00106    0.00151    0.04020
113 Cu    0.00222    0.00019    0.04251
114 Cu   -0.00472   -0.01672   -0.06178
115 Cu    0.01549   -0.00741   -0.05371
116 Cu    0.00703   -0.01052   -0.03529
117 Cu   -0.00291   -0.00125    0.00302
118 Cu   -0.00404    0.00164    0.01355
119 Cu   -0.00308   -0.00350   -0.00330
120 Cu   -0.00024    0.00014    0.00407
121 Cu    0.00016   -0.00427   -0.00651
122 H     0.01317   -0.03351   -0.00145
123 H    -0.01487   -0.00180   -0.00740
124 H    -0.06087   -0.02006    0.01760
125 H    -0.06587   -0.00695    0.04558
126 H    -0.01903   -0.00176   -0.00410
127 H     0.02784    0.01074    0.04327
128 H     0.00452    0.02711    0.01617
129 H    -0.00129   -0.03072    0.03341
130 H     0.00068   -0.00866    0.03904
131 H    -0.00999    0.00393   -0.04931
132 H    -0.00038   -0.01097    0.00577
133 H    -0.05433    0.00699    0.00976
134 H    -0.00082   -0.00099    0.00622
135 H    -0.05482   -0.06904   -0.01200
136 H    -0.01170   -0.01208    0.01062
137 H     0.03186    0.02505    0.02718
138 H     0.00239    0.00924    0.01159
139 O     0.00482    0.03288   -0.00021
140 O     0.02751   -0.01779   -0.01837
141 O     0.05356    0.02968   -0.01473
142 O    -0.01776    0.03723   -0.08312
143 O    -0.00457    0.00518    0.01291
144 O     0.03502   -0.00711   -0.01153
145 O    -0.05805   -0.01104   -0.04943
146 O    -0.02488   -0.03513   -0.02646

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161879    1.468092   14.187101    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444452    3.690318   14.187883    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730434    1.471835   14.194304    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015703    3.692070   14.194649    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293470    4.420260   16.307616    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014695    2.199706   16.303745    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723001    4.424048   16.279743    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439068    2.194936   16.300511    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727983    5.923194   14.194655    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014852    8.144309   14.194978    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293554    5.916968   14.192159    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581776    8.150408   14.182207    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581506    6.652615   16.256728    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294184    8.876530   16.300251    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010091    6.649708   16.305803    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298155    1.466891   14.191433    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583835    3.698775   14.193592    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154612    4.423492   16.278849    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586254    2.197076   16.273841    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161548    5.920782   14.187639    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443368    8.142175   14.188621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722649    8.877698   16.278388    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437244    6.646730   16.305698    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153383    8.874911   16.280594    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332904    1.737143   19.678881    ( 0.0000,  0.0000,  0.0000)
  49 H      7.406876    2.653983   18.554793    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141975    2.394093   20.096568    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052576    4.581023   19.682126    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205660    4.539786   18.586806    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779571    4.005944   19.694193    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378990    4.883027   18.535493    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695654    1.464474   20.066944    ( 0.0000,  0.0000,  0.0000)
  56 H      4.638017    3.183446   20.088096    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358352    6.177631   19.669736    ( 0.0000,  0.0000,  0.0000)
  58 H      7.541209    6.961423   18.588355    ( 0.0000,  0.0000,  0.0000)
  59 H      6.789944    6.901703   20.006959    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062646    9.089599   19.662765    ( 0.0000,  0.0000,  0.0000)
  61 H      4.226165    8.974221   18.583782    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802866    8.465140   19.710176    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369253    9.338728   18.536586    ( 0.0000,  0.0000,  0.0000)
  64 H      4.877041    5.977858   20.273553    ( 0.0000,  0.0000,  0.0000)
  65 H      4.824701    7.558530   20.295060    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514149    2.576890   19.559530    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060448    4.495986   19.585367    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333159    0.405245   19.551688    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143575    2.330504   20.464782    ( 0.0000,  0.0000,  0.0000)
  70 O      7.733084    6.985172   19.571811    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070978    9.036112   19.584072    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324909    4.846650   19.552461    ( 0.0000,  0.0000,  0.0000)
  73 O      5.350515    6.780235   20.637198    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874810    1.471297   14.182627    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156382    3.693678   14.193635    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446133    1.472576   14.193412    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.734739    3.689856   14.192647    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010330    4.419686   16.317155    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727648    2.198812   16.313943    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.446278    4.425332   16.266860    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153974    2.195027   16.297182    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.448991    5.925273   14.191731    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.733286    8.144808   14.197126    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012625    5.915769   14.196963    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293745    8.146987   14.190787    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295925    6.649603   16.287190    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007907    8.871723   16.323455    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728869    6.652089   16.313962    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011700    1.463062   14.198990    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.295067    3.694397   14.189238    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867319    4.424081   16.293137    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296892    2.197314   16.285688    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875869    5.919841   14.190667    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160849    8.146811   14.181276    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440411    8.879786   16.280948    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158632    6.656068   16.284552    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868402    8.878776   16.264349    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087755    1.738778   19.666292    ( 0.0000,  0.0000,  0.0000)
 123 H     15.041167    2.621919   18.564929    ( 0.0000,  0.0000,  0.0000)
 124 H     13.736951    2.389444   20.112039    ( 0.0000,  0.0000,  0.0000)
 125 H     10.657704    4.584904   19.697482    ( 0.0000,  0.0000,  0.0000)
 126 H     11.849625    4.486721   18.546098    ( 0.0000,  0.0000,  0.0000)
 127 H      8.633262    3.963594   19.833084    ( 0.0000,  0.0000,  0.0000)
 128 H     12.332986    1.474967   20.057196    ( 0.0000,  0.0000,  0.0000)
 129 H     12.248949    3.211730   20.042481    ( 0.0000,  0.0000,  0.0000)
 130 H      8.725809    5.564588   19.826961    ( 0.0000,  0.0000,  0.0000)
 131 H     15.078130    7.079596   18.550725    ( 0.0000,  0.0000,  0.0000)
 132 H     13.849015    6.805538   20.070839    ( 0.0000,  0.0000,  0.0000)
 133 H     10.730700    9.008476   19.645998    ( 0.0000,  0.0000,  0.0000)
 134 H     11.901249    8.915612   18.553515    ( 0.0000,  0.0000,  0.0000)
 135 H      8.555625    8.426521   19.675541    ( 0.0000,  0.0000,  0.0000)
 136 H      9.121672    9.362997   18.533821    ( 0.0000,  0.0000,  0.0000)
 137 H     12.397129    5.869293   20.064166    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335165    7.571672   20.086944    ( 0.0000,  0.0000,  0.0000)
 139 O     15.168995    2.573544   19.572539    ( 0.0000,  0.0000,  0.0000)
 140 O     11.726628    4.487126   19.555462    ( 0.0000,  0.0000,  0.0000)
 141 O      9.100488    0.391093   19.543265    ( 0.0000,  0.0000,  0.0000)
 142 O     12.739423    2.341310   20.432260    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192823    7.019324   19.565842    ( 0.0000,  0.0000,  0.0000)
 144 O     11.757874    8.929711   19.560328    ( 0.0000,  0.0000,  0.0000)
 145 O      9.246366    4.724591   20.041506    ( 0.0000,  0.0000,  0.0000)
 146 O     12.840116    6.732158   20.446616    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:26:35  -3.71   +inf  -537.187552    3             
iter:   2  23:27:32  -4.87  -3.22  -537.176842    3             
iter:   3  23:28:30  -4.87  -3.34  -537.173015    3             
iter:   4  23:29:27  -4.76  -3.38  -537.168836    3             
iter:   5  23:30:24  -5.16  -3.45  -537.164686    3             
iter:   6  23:31:22  -5.63  -3.74  -537.164327    3             
iter:   7  23:32:19  -5.99  -3.82  -537.163728    2             
iter:   8  23:33:17  -5.69  -3.99  -537.163411    2             
iter:   9  23:34:14  -6.73  -4.00  -537.163317    2             
iter:  10  23:35:12  -6.80  -4.20  -537.163246    2             
iter:  11  23:36:09  -6.31  -4.19  -537.163424    2             
iter:  12  23:37:06  -7.22  -4.38  -537.163368    2             
iter:  13  23:38:04  -7.49  -4.53  -537.163330    2             

Converged after 13 iterations.

Dipole moment: (92.593095, -27.343890, 0.949924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.019737
Potential:     +923.310735
External:        +0.000000
XC:            -249.772713
Entropy (-ST):   -1.071231
Local:          +21.854000
--------------------------
Free energy:   -537.698945
Extrapolated:  -537.163330

Fermi level: -1.93844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02856    0.35560
  0   592     -2.01311    0.33922
  0   593     -1.91739    0.22378
  0   594     -1.90263    0.20571

  1   591     -2.08353    0.40506
  1   592     -2.01938    0.34598
  1   593     -1.99706    0.32124
  1   594     -1.98097    0.30238


No gap

Forces in eV/Ang:
  0 Cu   -0.00122   -0.00074    0.03583
  1 Cu    0.00202    0.00411    0.04541
  2 Cu    0.00215   -0.00034    0.04429
  3 Cu    0.00106    0.00109    0.04591
  4 Cu    0.00378   -0.00891   -0.05106
  5 Cu    0.00782   -0.00977   -0.04145
  6 Cu   -0.00114   -0.00647   -0.03342
  7 Cu   -0.00774   -0.01239   -0.03438
  8 Cu   -0.00081    0.00117    0.00612
  9 Cu   -0.00218    0.00007    0.00279
 10 Cu   -0.00027   -0.00017    0.00070
 11 Cu    0.00237    0.00049   -0.00075
 12 Cu    0.00171    0.00744    0.00404
 13 Cu   -0.00242   -0.00254    0.01401
 14 Cu   -0.00052    0.00551    0.00740
 15 Cu   -0.00337   -0.00093    0.00734
 16 Cu   -0.00047    0.00050    0.04533
 17 Cu   -0.00133    0.00109    0.03527
 18 Cu    0.00294    0.00043    0.03738
 19 Cu    0.00092   -0.00057    0.04026
 20 Cu   -0.01268   -0.01523   -0.04953
 21 Cu   -0.01017   -0.01129   -0.03252
 22 Cu   -0.00332   -0.00268   -0.03455
 23 Cu    0.00248    0.00115    0.00639
 24 Cu    0.00533   -0.00152    0.00462
 25 Cu    0.00378   -0.00131    0.00152
 26 Cu    0.00323    0.00146    0.00271
 27 Cu   -0.00089    0.00275    0.00220
 28 Cu   -0.00187   -0.00639    0.01295
 29 Cu    0.00083    0.00115    0.00312
 30 Cu    0.00193   -0.00008    0.04443
 31 Cu    0.00010    0.00193    0.03632
 32 Cu   -0.00906   -0.00004   -0.06573
 33 Cu   -0.00585   -0.00603   -0.05925
 34 Cu    0.00095    0.00009    0.00214
 35 Cu    0.00282    0.00247   -0.00113
 36 Cu    0.00067    0.00002    0.00927
 37 Cu    0.00016   -0.00008    0.00754
 38 Cu   -0.00012    0.00130    0.04395
 39 Cu    0.00112    0.00246    0.04632
 40 Cu   -0.00779   -0.00505   -0.05530
 41 Cu    0.00336   -0.00935   -0.04519
 42 Cu    0.00607   -0.00896   -0.04383
 43 Cu   -0.00087    0.00185    0.00468
 44 Cu   -0.00003    0.00002    0.00478
 45 Cu    0.00218   -0.00466    0.01062
 46 Cu    0.00344    0.00099    0.00258
 47 Cu   -0.00032   -0.00049    0.00479
 48 H    -0.02943    0.05354   -0.00769
 49 H     0.00307   -0.00531    0.01269
 50 H    -0.05850   -0.01413    0.03093
 51 H     0.06965    0.00342   -0.00918
 52 H     0.00105   -0.00223   -0.03843
 53 H    -0.02560   -0.04000    0.00859
 54 H    -0.00406   -0.00283    0.06513
 55 H     0.03630    0.03903    0.03883
 56 H     0.07754   -0.11274    0.05924
 57 H    -0.04118    0.05598   -0.00009
 58 H     0.02145   -0.01011   -0.02148
 59 H     0.05186   -0.00635   -0.00459
 60 H    -0.04734   -0.00966    0.00676
 61 H    -0.02989   -0.00017    0.12218
 62 H    -0.01746   -0.03672    0.00721
 63 H    -0.00101    0.00769   -0.01393
 64 H     0.00954    0.02745    0.00146
 65 H    -0.03180    0.00650   -0.01843
 66 O    -0.02970    0.03416   -0.04108
 67 O    -0.08143   -0.05863    0.01966
 68 O     0.00631    0.04158    0.00444
 69 O    -0.07735    0.08988   -0.17354
 70 O     0.00473    0.02031   -0.00051
 71 O     0.08014   -0.00037   -0.17419
 72 O     0.04263    0.05070   -0.09409
 73 O    -0.03879   -0.04335    0.08481
 74 Cu   -0.00061    0.00128    0.03826
 75 Cu    0.00070    0.00253    0.04574
 76 Cu    0.00205    0.00176    0.04207
 77 Cu    0.00033    0.00013    0.04277
 78 Cu   -0.00248   -0.00166   -0.03609
 79 Cu    0.01206   -0.00222   -0.06133
 80 Cu   -0.00192   -0.02247   -0.04496
 81 Cu    0.00113   -0.01096   -0.02969
 82 Cu    0.00141    0.00214   -0.00218
 83 Cu   -0.00052   -0.00044   -0.00230
 84 Cu   -0.00207    0.00222    0.00287
 85 Cu   -0.00357    0.00020    0.00484
 86 Cu   -0.00111   -0.00213    0.00578
 87 Cu    0.00380   -0.00067    0.00925
 88 Cu   -0.00398    0.00210    0.00764
 89 Cu    0.00158   -0.00016    0.00910
 90 Cu   -0.00147   -0.00046    0.04624
 91 Cu   -0.00069    0.00192    0.03853
 92 Cu    0.00151    0.00228    0.03704
 93 Cu    0.00031   -0.00095    0.04421
 94 Cu   -0.00578   -0.01711   -0.03801
 95 Cu    0.00075   -0.01132   -0.03157
 96 Cu   -0.00788   -0.00440   -0.04540
 97 Cu   -0.00577   -0.00174    0.00406
 98 Cu   -0.00320   -0.00188    0.00267
 99 Cu   -0.00343    0.00038    0.00902
100 Cu   -0.00244   -0.00020    0.00114
101 Cu    0.00043    0.00133    0.01064
102 Cu    0.00061    0.00269    0.00651
103 Cu    0.00038    0.00056    0.00766
104 Cu   -0.00043    0.00004    0.04480
105 Cu   -0.00139    0.00313    0.03820
106 Cu   -0.01049   -0.00428   -0.04177
107 Cu   -0.00349    0.00631   -0.05140
108 Cu   -0.00012   -0.00079    0.00240
109 Cu   -0.00172    0.00042    0.00546
110 Cu   -0.00083    0.00268   -0.00292
111 Cu   -0.00328   -0.00355    0.00904
112 Cu    0.00146    0.00123    0.04080
113 Cu    0.00221    0.00018    0.04293
114 Cu   -0.00459   -0.01625   -0.05934
115 Cu    0.01370   -0.00721   -0.05419
116 Cu    0.00591   -0.01000   -0.03591
117 Cu    0.00388   -0.00198   -0.00089
118 Cu   -0.00439   -0.00247    0.00601
119 Cu    0.00180    0.00169    0.00836
120 Cu   -0.00635   -0.00284    0.00938
121 Cu   -0.00341   -0.00629    0.00692
122 H     0.02096   -0.04136    0.00733
123 H    -0.00527   -0.00227    0.00888
124 H     0.14867    0.01360   -0.07512
125 H     0.03712   -0.01087    0.01265
126 H    -0.04349   -0.00558    0.11102
127 H    -0.03111   -0.03459    0.01588
128 H    -0.10578   -0.17723   -0.09864
129 H    -0.08078    0.12021   -0.07730
130 H    -0.02210   -0.00665    0.01567
131 H     0.00703   -0.00375    0.12078
132 H    -0.03356    0.00081    0.02194
133 H     0.04295   -0.01162   -0.00969
134 H     0.00499   -0.00564   -0.04150
135 H     0.02191    0.02935   -0.02874
136 H    -0.00195   -0.00395   -0.07400
137 H    -0.03150   -0.03402   -0.01373
138 H    -0.03940    0.04063   -0.02486
139 O     0.04762   -0.05263    0.00128
140 O    -0.09781    0.03794   -0.10961
141 O    -0.03765   -0.08197    0.08972
142 O    -0.06259    0.06163    0.30859
143 O     0.03273   -0.07788   -0.15495
144 O    -0.07911    0.01408    0.04781
145 O     0.09373    0.03235   -0.06451
146 O     0.14115   -0.01883    0.01409

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161954    1.468205   14.187249    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444355    3.690256   14.188236    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730386    1.472091   14.194986    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015809    3.691834   14.195028    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293541    4.420209   16.308052    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014543    2.199743   16.304775    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723023    4.424038   16.280914    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439161    2.194816   16.301335    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727998    5.923256   14.194538    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015047    8.144406   14.195276    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293476    5.916796   14.191659    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581736    8.150571   14.181660    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581724    6.652713   16.258445    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293971    8.876437   16.301657    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010011    6.649818   16.306915    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297871    1.466789   14.191833    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583753    3.698733   14.193544    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154554    4.423549   16.279614    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586339    2.197488   16.274587    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161566    5.920650   14.187509    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443352    8.142199   14.188602    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722875    8.877549   16.279620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437551    6.646591   16.306640    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153691    8.874735   16.281352    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332416    1.737663   19.677795    ( 0.0000,  0.0000,  0.0000)
  49 H      7.407595    2.654439   18.554709    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140354    2.394979   20.099214    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051662    4.577817   19.683131    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205470    4.535250   18.588511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777642    4.005967   19.693986    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377355    4.883073   18.536620    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696368    1.465146   20.069687    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637640    3.182893   20.091660    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357556    6.179133   19.670586    ( 0.0000,  0.0000,  0.0000)
  58 H      7.539708    6.963796   18.591026    ( 0.0000,  0.0000,  0.0000)
  59 H      6.790841    6.900894   20.011195    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061606    9.093654   19.664008    ( 0.0000,  0.0000,  0.0000)
  61 H      4.227336    8.978361   18.587231    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802174    8.464980   19.710735    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367238    9.338484   18.535994    ( 0.0000,  0.0000,  0.0000)
  64 H      4.874522    5.978849   20.280239    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822772    7.558011   20.300761    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514440    2.577599   19.559030    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058303    4.492654   19.586393    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333250    0.405168   19.551688    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143312    2.332460   20.463189    ( 0.0000,  0.0000,  0.0000)
  70 O      7.732780    6.985805   19.574370    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070909    9.042020   19.583333    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326642    4.844849   19.552147    ( 0.0000,  0.0000,  0.0000)
  73 O      5.348928    6.780550   20.642192    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874931    1.471154   14.182645    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156463    3.693692   14.193990    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446296    1.472554   14.193733    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.735042    3.689858   14.192968    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010479    4.419697   16.317701    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727867    2.198687   16.314192    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.446347    4.425237   16.266668    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154039    2.195301   16.297120    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.449209    5.925446   14.191938    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.733721    8.144542   14.197579    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012428    5.915708   14.197517    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293570    8.147043   14.190952    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295919    6.649174   16.287864    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008158    8.871474   16.323968    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.729071    6.651679   16.314410    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011836    1.463022   14.199443    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294968    3.694455   14.189661    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867456    4.424241   16.292970    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296971    2.197270   16.286263    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876193    5.919985   14.190447    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160983    8.146624   14.180943    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440726    8.879788   16.281786    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158438    6.655828   16.284851    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868249    8.878753   16.265361    ( 0.0000,  0.0000,  0.0000)
 122 H      8.089356    1.740463   19.667174    ( 0.0000,  0.0000,  0.0000)
 123 H     15.042095    2.621961   18.564152    ( 0.0000,  0.0000,  0.0000)
 124 H     13.743904    2.390784   20.108767    ( 0.0000,  0.0000,  0.0000)
 125 H     10.661425    4.586782   19.691356    ( 0.0000,  0.0000,  0.0000)
 126 H     11.854771    4.487877   18.546654    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636375    3.966385   19.826079    ( 0.0000,  0.0000,  0.0000)
 128 H     12.333423    1.472878   20.056088    ( 0.0000,  0.0000,  0.0000)
 129 H     12.251470    3.212855   20.040860    ( 0.0000,  0.0000,  0.0000)
 130 H      8.728923    5.565891   19.819239    ( 0.0000,  0.0000,  0.0000)
 131 H     15.078959    7.079673   18.553726    ( 0.0000,  0.0000,  0.0000)
 132 H     13.846456    6.806131   20.071872    ( 0.0000,  0.0000,  0.0000)
 133 H     10.731431    9.009229   19.646634    ( 0.0000,  0.0000,  0.0000)
 134 H     11.899909    8.916485   18.553369    ( 0.0000,  0.0000,  0.0000)
 135 H      8.557915    8.428773   19.678061    ( 0.0000,  0.0000,  0.0000)
 136 H      9.120691    9.362889   18.533466    ( 0.0000,  0.0000,  0.0000)
 137 H     12.394868    5.867499   20.062123    ( 0.0000,  0.0000,  0.0000)
 138 H     12.333305    7.570764   20.086248    ( 0.0000,  0.0000,  0.0000)
 139 O     15.168462    2.572224   19.571958    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727898    4.489934   19.553686    ( 0.0000,  0.0000,  0.0000)
 141 O      9.098525    0.392251   19.544455    ( 0.0000,  0.0000,  0.0000)
 142 O     12.742476    2.340975   20.438170    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193386    7.018846   19.565469    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756525    8.930491   19.561316    ( 0.0000,  0.0000,  0.0000)
 145 O      9.250568    4.727179   20.037756    ( 0.0000,  0.0000,  0.0000)
 146 O     12.840206    6.731378   20.446921    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:39  -4.17   +inf  -537.174632    3             
iter:   2  23:40:37  -5.41  -3.47  -537.171375    3             
iter:   3  23:41:34  -5.18  -3.59  -537.170470    3             
iter:   4  23:42:31  -5.23  -3.65  -537.168857    3             
iter:   5  23:43:29  -5.62  -3.65  -537.167265    3             
iter:   6  23:44:26  -6.16  -3.99  -537.167032    2             
iter:   7  23:45:23  -6.26  -4.07  -537.167054    2             
iter:   8  23:46:21  -6.39  -4.25  -537.167161    2             
iter:   9  23:47:18  -7.05  -4.26  -537.167000    2             
iter:  10  23:48:15  -6.96  -4.44  -537.166959    2             
iter:  11  23:49:13  -6.94  -4.53  -537.166870    2             
iter:  12  23:50:10  -7.67  -4.61  -537.166873    2             

Converged after 12 iterations.

Dipole moment: (92.577812, -27.688234, 0.952289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.583395
Potential:     +922.921994
External:        +0.000000
XC:            -249.843692
Entropy (-ST):   -1.071340
Local:          +21.873890
--------------------------
Free energy:   -537.702543
Extrapolated:  -537.166873

Fermi level: -1.93790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02772    0.35530
  0   592     -2.01286    0.33955
  0   593     -1.91720    0.22422
  0   594     -1.90173    0.20527

  1   591     -2.08317    0.40521
  1   592     -2.01857    0.34571
  1   593     -1.99617    0.32084
  1   594     -1.98069    0.30269


No gap

Forces in eV/Ang:
  0 Cu   -0.00120   -0.00062    0.03426
  1 Cu    0.00188    0.00412    0.04437
  2 Cu    0.00245   -0.00039    0.04266
  3 Cu    0.00133    0.00112    0.04443
  4 Cu    0.00404   -0.00892   -0.05000
  5 Cu    0.00878   -0.00928   -0.04098
  6 Cu   -0.00140   -0.00689   -0.03315
  7 Cu   -0.00843   -0.01188   -0.03331
  8 Cu   -0.00189    0.00033    0.00533
  9 Cu   -0.00143    0.00149    0.00125
 10 Cu   -0.00033   -0.00259   -0.00347
 11 Cu    0.00140    0.00312   -0.00270
 12 Cu    0.00224    0.00669   -0.00248
 13 Cu   -0.00095   -0.00311    0.00787
 14 Cu   -0.00033    0.00292   -0.00528
 15 Cu   -0.00266   -0.00023    0.00439
 16 Cu   -0.00069    0.00042    0.04416
 17 Cu   -0.00144    0.00094    0.03416
 18 Cu    0.00296    0.00037    0.03596
 19 Cu    0.00078   -0.00067    0.03886
 20 Cu   -0.01341   -0.01518   -0.05080
 21 Cu   -0.01065   -0.01238   -0.03305
 22 Cu   -0.00277   -0.00325   -0.03523
 23 Cu    0.00339    0.00030    0.00881
 24 Cu    0.00466   -0.00289    0.00492
 25 Cu    0.00654    0.00128    0.00913
 26 Cu    0.00434   -0.00099    0.01192
 27 Cu   -0.00054    0.00216   -0.01000
 28 Cu    0.00074   -0.00318    0.00297
 29 Cu    0.00344    0.00015   -0.00648
 30 Cu    0.00161    0.00001    0.04320
 31 Cu   -0.00024    0.00206    0.03535
 32 Cu   -0.00964    0.00139   -0.06613
 33 Cu   -0.00595   -0.00557   -0.05881
 34 Cu    0.00449    0.00037    0.00190
 35 Cu    0.00400    0.00237   -0.00052
 36 Cu    0.00088   -0.00073    0.00176
 37 Cu   -0.00133   -0.00336   -0.00153
 38 Cu    0.00000    0.00146    0.04251
 39 Cu    0.00122    0.00239    0.04473
 40 Cu   -0.00812   -0.00506   -0.05557
 41 Cu    0.00386   -0.00875   -0.04525
 42 Cu    0.00638   -0.00974   -0.04411
 43 Cu   -0.00090    0.00297    0.00645
 44 Cu    0.00032   -0.00013    0.00562
 45 Cu    0.00118   -0.00207   -0.00482
 46 Cu   -0.00104    0.00106   -0.00601
 47 Cu   -0.00162   -0.00109   -0.00133
 48 H    -0.00549    0.00632    0.00478
 49 H     0.00164   -0.00846    0.00168
 50 H    -0.01605   -0.00290    0.00471
 51 H     0.02831    0.00655   -0.01460
 52 H    -0.00342   -0.00109   -0.04670
 53 H    -0.00733   -0.01974    0.00748
 54 H     0.00259   -0.00293    0.01621
 55 H     0.01908    0.02224    0.01656
 56 H     0.03971   -0.04560    0.01688
 57 H    -0.00830    0.01340    0.00643
 58 H     0.01406   -0.00534   -0.01297
 59 H     0.05611   -0.00710   -0.01009
 60 H    -0.01400   -0.00882   -0.00890
 61 H    -0.01727   -0.00396   -0.00156
 62 H    -0.00525   -0.02038    0.00599
 63 H     0.00057    0.00584   -0.00256
 64 H    -0.00003    0.00433   -0.00694
 65 H    -0.03815    0.02685   -0.02437
 66 O    -0.02675    0.03993   -0.01609
 67 O    -0.02150   -0.01220    0.04259
 68 O    -0.00201    0.02172   -0.00565
 69 O    -0.05438    0.00987   -0.06035
 70 O    -0.00301    0.00490   -0.01228
 71 O     0.02243   -0.02999    0.00969
 72 O    -0.00156    0.03283   -0.02206
 73 O    -0.00092   -0.03676    0.03766
 74 Cu   -0.00062    0.00100    0.03747
 75 Cu    0.00079    0.00277    0.04472
 76 Cu    0.00180    0.00165    0.04112
 77 Cu    0.00017    0.00038    0.04195
 78 Cu   -0.00240   -0.00112   -0.03426
 79 Cu    0.01262   -0.00152   -0.06085
 80 Cu   -0.00189   -0.02229   -0.04355
 81 Cu    0.00114   -0.01106   -0.02773
 82 Cu    0.00059    0.00207    0.00078
 83 Cu   -0.00012   -0.00097   -0.00564
 84 Cu   -0.00204    0.00083    0.00326
 85 Cu   -0.00561   -0.00113    0.00297
 86 Cu   -0.00144   -0.00036    0.00235
 87 Cu    0.00197    0.00145    0.00536
 88 Cu   -0.00586    0.00536    0.00498
 89 Cu   -0.00064   -0.00115    0.00405
 90 Cu   -0.00129   -0.00019    0.04532
 91 Cu   -0.00064    0.00174    0.03724
 92 Cu    0.00152    0.00249    0.03633
 93 Cu    0.00043   -0.00119    0.04337
 94 Cu   -0.00594   -0.01792   -0.03750
 95 Cu    0.00071   -0.01154   -0.03067
 96 Cu   -0.00875   -0.00450   -0.04469
 97 Cu   -0.00711   -0.00290    0.00316
 98 Cu   -0.00726    0.00114    0.00201
 99 Cu   -0.00163    0.00007    0.00498
100 Cu   -0.00021   -0.00079    0.00176
101 Cu    0.00211    0.00226   -0.00099
102 Cu    0.00122   -0.00030   -0.00051
103 Cu   -0.00246    0.00139    0.00713
104 Cu   -0.00016   -0.00023    0.04373
105 Cu   -0.00111    0.00331    0.03688
106 Cu   -0.01062   -0.00394   -0.04116
107 Cu   -0.00330    0.00664   -0.05051
108 Cu   -0.00152   -0.00037    0.00065
109 Cu   -0.00125   -0.00029    0.00254
110 Cu   -0.00033    0.00307   -0.00807
111 Cu    0.00024   -0.00316    0.00175
112 Cu    0.00134    0.00133    0.04002
113 Cu    0.00223   -0.00004    0.04219
114 Cu   -0.00452   -0.01677   -0.06106
115 Cu    0.01474   -0.00756   -0.05417
116 Cu    0.00664   -0.01073   -0.03557
117 Cu   -0.00029   -0.00150    0.00288
118 Cu   -0.00412    0.00051    0.01272
119 Cu   -0.00194   -0.00308    0.00185
120 Cu   -0.00359   -0.00190    0.00690
121 Cu   -0.00196   -0.00625   -0.00163
122 H     0.01858   -0.03584    0.00231
123 H    -0.01168   -0.00124   -0.00025
124 H     0.02532   -0.00543   -0.02278
125 H    -0.02169   -0.00840    0.03186
126 H    -0.02555   -0.00470    0.04356
127 H     0.00472   -0.00584    0.02823
128 H    -0.03802   -0.05607   -0.03194
129 H    -0.03344    0.03329   -0.01395
130 H    -0.00948   -0.00607    0.02533
131 H    -0.00376    0.00150    0.02118
132 H    -0.01166   -0.00572    0.01216
133 H    -0.01565    0.00054    0.00117
134 H     0.00202   -0.00175   -0.01206
135 H    -0.02336   -0.02825   -0.01768
136 H    -0.00700   -0.00776   -0.02321
137 H     0.00359    0.00257    0.01095
138 H    -0.01650    0.02078   -0.00465
139 O     0.01896    0.00971   -0.00329
140 O    -0.01792   -0.00119   -0.05020
141 O     0.02739   -0.00424    0.01328
142 O    -0.02888    0.04188    0.05770
143 O     0.01194   -0.02526   -0.03360
144 O     0.00342   -0.00159   -0.00086
145 O     0.00270    0.00424   -0.03170
146 O     0.02995   -0.03511   -0.01556

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161898    1.468515   14.188007    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444570    3.690838   14.188441    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730635    1.471807   14.194425    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016026    3.692562   14.194843    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293965    4.421504   16.308099    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014830    2.199828   16.305579    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723250    4.424854   16.280216    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438934    2.195414   16.301641    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728664    5.923466   14.196095    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015629    8.144212   14.196075    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294463    5.917322   14.193549    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582338    8.150608   14.183915    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581644    6.653389   16.256211    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294503    8.876652   16.301623    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010776    6.650126   16.306193    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298730    1.467152   14.192101    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584356    3.699210   14.193790    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154894    4.423900   16.279372    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586320    2.197101   16.274141    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161665    5.921523   14.188647    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443739    8.142516   14.189602    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723099    8.877907   16.278927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437352    6.647324   16.305647    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153391    8.875201   16.280727    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331595    1.738782   19.679373    ( 0.0000,  0.0000,  0.0000)
  49 H      7.407679    2.654018   18.555198    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139800    2.394617   20.097082    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054598    4.582989   19.681638    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206385    4.543123   18.586604    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779550    4.004089   19.695094    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379829    4.882413   18.536928    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696745    1.466991   20.069047    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641344    3.180940   20.090265    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358318    6.177715   19.670750    ( 0.0000,  0.0000,  0.0000)
  58 H      7.547003    6.958215   18.587818    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798210    6.900514   20.007961    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060805    9.088535   19.662539    ( 0.0000,  0.0000,  0.0000)
  61 H      4.225615    8.973390   18.588416    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803303    8.463533   19.711201    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369730    9.339453   18.535930    ( 0.0000,  0.0000,  0.0000)
  64 H      4.879845    5.979385   20.276221    ( 0.0000,  0.0000,  0.0000)
  65 H      4.827291    7.559763   20.297387    ( 0.0000,  0.0000,  0.0000)
  66 O      7.513699    2.578504   19.557741    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060292    4.496777   19.587836    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332433    0.407037   19.552848    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141176    2.332524   20.460296    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738880    6.985483   19.572107    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075707    9.032538   19.582412    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324148    4.849208   19.551378    ( 0.0000,  0.0000,  0.0000)
  73 O      5.352134    6.780559   20.640851    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874936    1.471751   14.182915    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156367    3.693732   14.193113    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445980    1.472931   14.194030    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.734147    3.689995   14.193140    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010412    4.420087   16.317823    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728132    2.199322   16.314957    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.445625    4.426374   16.267572    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154004    2.195219   16.297978    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.448216    5.925298   14.192274    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.732526    8.145234   14.197627    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012463    5.916144   14.197849    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293864    8.147268   14.191214    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296412    6.650388   16.287365    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008315    8.872100   16.323818    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728775    6.652791   16.315371    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011616    1.463308   14.199289    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.295051    3.694786   14.189780    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867321    4.424885   16.292712    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297140    2.197376   16.286253    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875916    5.919912   14.191265    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160427    8.147167   14.183006    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440358    8.879901   16.281483    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158230    6.656396   16.286035    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868326    8.878555   16.264673    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087982    1.737731   19.666167    ( 0.0000,  0.0000,  0.0000)
 123 H     15.038984    2.621692   18.565438    ( 0.0000,  0.0000,  0.0000)
 124 H     13.736872    2.388851   20.110850    ( 0.0000,  0.0000,  0.0000)
 125 H     10.656611    4.582358   19.702267    ( 0.0000,  0.0000,  0.0000)
 126 H     11.846398    4.486597   18.548299    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635256    3.961317   19.839617    ( 0.0000,  0.0000,  0.0000)
 128 H     12.328664    1.470822   20.054285    ( 0.0000,  0.0000,  0.0000)
 129 H     12.244466    3.216385   20.039732    ( 0.0000,  0.0000,  0.0000)
 130 H      8.727863    5.562479   19.834586    ( 0.0000,  0.0000,  0.0000)
 131 H     15.078159    7.079944   18.553140    ( 0.0000,  0.0000,  0.0000)
 132 H     13.848261    6.804886   20.072296    ( 0.0000,  0.0000,  0.0000)
 133 H     10.731091    9.009056   19.645607    ( 0.0000,  0.0000,  0.0000)
 134 H     11.902329    8.915262   18.551786    ( 0.0000,  0.0000,  0.0000)
 135 H      8.556899    8.425969   19.673414    ( 0.0000,  0.0000,  0.0000)
 136 H      9.122094    9.363242   18.531523    ( 0.0000,  0.0000,  0.0000)
 137 H     12.398121    5.868989   20.064924    ( 0.0000,  0.0000,  0.0000)
 138 H     12.334445    7.572796   20.086974    ( 0.0000,  0.0000,  0.0000)
 139 O     15.171295    2.573545   19.572366    ( 0.0000,  0.0000,  0.0000)
 140 O     11.722670    4.487304   19.551678    ( 0.0000,  0.0000,  0.0000)
 141 O      9.103298    0.388567   19.544960    ( 0.0000,  0.0000,  0.0000)
 142 O     12.734709    2.343173   20.436640    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193361    7.018349   19.562698    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756744    8.929538   19.560567    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248174    4.721380   20.044075    ( 0.0000,  0.0000,  0.0000)
 146 O     12.842206    6.730896   20.444699    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:51:45  -3.89   +inf  -537.181942    2             
iter:   2  23:52:43  -4.67  -3.24  -537.175341    2             
iter:   3  23:53:40  -5.44  -3.35  -537.170708    2             
iter:   4  23:54:38  -5.15  -3.56  -537.168694    2             
iter:   5  23:55:35  -5.46  -3.77  -537.168090    2             
iter:   6  23:56:33  -5.86  -3.86  -537.167606    2             
iter:   7  23:57:30  -6.04  -4.01  -537.167632    2             
iter:   8  23:58:27  -6.35  -4.14  -537.167531    2             
iter:   9  23:59:25  -6.65  -4.37  -537.167442    2             
iter:  10  00:00:22  -6.95  -4.53  -537.167450    2             
iter:  11  00:01:19  -7.49  -4.59  -537.167408    2             

Converged after 11 iterations.

Dipole moment: (92.555685, -27.207949, 0.961722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.807811
Potential:     +923.125637
External:        +0.000000
XC:            -249.817870
Entropy (-ST):   -1.071378
Local:          +21.868325
--------------------------
Free energy:   -537.703097
Extrapolated:  -537.167408

Fermi level: -1.93468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02485    0.35565
  0   592     -2.00934    0.33922
  0   593     -1.91404    0.22428
  0   594     -1.89851    0.20528

  1   591     -2.07973    0.40504
  1   592     -2.01552    0.34589
  1   593     -1.99310    0.32102
  1   594     -1.97764    0.30289


No gap

Forces in eV/Ang:
  0 Cu   -0.00205   -0.00128    0.03319
  1 Cu    0.00107    0.00380    0.04324
  2 Cu    0.00215   -0.00094    0.04138
  3 Cu    0.00054    0.00082    0.04298
  4 Cu    0.00344   -0.00839   -0.05044
  5 Cu    0.00713   -0.01042   -0.04097
  6 Cu   -0.00139   -0.00659   -0.03253
  7 Cu   -0.00722   -0.01361   -0.03257
  8 Cu    0.00028    0.00149   -0.00125
  9 Cu   -0.00100   -0.00209   -0.00073
 10 Cu    0.00153    0.00313    0.00235
 11 Cu    0.00247   -0.00332    0.00012
 12 Cu    0.00060   -0.00299    0.00183
 13 Cu   -0.00073   -0.00017    0.00303
 14 Cu    0.00232   -0.00100    0.00716
 15 Cu    0.00323   -0.00179    0.00175
 16 Cu   -0.00127    0.00107    0.04360
 17 Cu   -0.00171    0.00139    0.03409
 18 Cu    0.00210    0.00100    0.03491
 19 Cu   -0.00002   -0.00028    0.03834
 20 Cu   -0.01190   -0.01487   -0.04605
 21 Cu   -0.00993   -0.00910   -0.03000
 22 Cu   -0.00396   -0.00099   -0.03392
 23 Cu    0.00087    0.00110   -0.00534
 24 Cu    0.00346    0.00165   -0.00243
 25 Cu   -0.00118   -0.00350   -0.01190
 26 Cu    0.00040    0.00403   -0.01286
 27 Cu    0.00029   -0.00105    0.00904
 28 Cu   -0.00397   -0.00043    0.00744
 29 Cu   -0.00124    0.00151    0.00194
 30 Cu    0.00115   -0.00067    0.04279
 31 Cu   -0.00050    0.00164    0.03457
 32 Cu   -0.00937   -0.00198   -0.06345
 33 Cu   -0.00592   -0.00557   -0.05875
 34 Cu   -0.00355    0.00031    0.00023
 35 Cu   -0.00145   -0.00065   -0.00199
 36 Cu   -0.00203   -0.00011    0.00147
 37 Cu   -0.00123    0.00295    0.00163
 38 Cu   -0.00013    0.00181    0.04117
 39 Cu    0.00063    0.00270    0.04380
 40 Cu   -0.00720   -0.00509   -0.05499
 41 Cu    0.00365   -0.00949   -0.04250
 42 Cu    0.00635   -0.00715   -0.04157
 43 Cu   -0.00047   -0.00188   -0.00470
 44 Cu    0.00057    0.00009   -0.00485
 45 Cu    0.00133   -0.00005   -0.00228
 46 Cu    0.00417    0.00042    0.00046
 47 Cu    0.00226   -0.00017    0.00647
 48 H     0.02816   -0.03026   -0.00226
 49 H    -0.00530    0.00485   -0.07292
 50 H    -0.01916   -0.00855    0.00587
 51 H     0.00205    0.01271    0.00758
 52 H    -0.00844   -0.00454    0.06316
 53 H     0.03687    0.06632   -0.01315
 54 H    -0.00306    0.00281   -0.01255
 55 H    -0.01339   -0.03773   -0.01716
 56 H    -0.03766    0.03788   -0.02353
 57 H    -0.02321    0.03407   -0.02105
 58 H     0.02782   -0.01285    0.00844
 59 H     0.01731   -0.00103    0.00365
 60 H     0.17221   -0.02773   -0.00209
 61 H     0.02343   -0.02087   -0.11992
 62 H     0.02061    0.02718   -0.00859
 63 H    -0.00671    0.00702    0.04057
 64 H    -0.01463   -0.00429   -0.01246
 65 H    -0.01630   -0.01757   -0.01364
 66 O     0.02970   -0.08114    0.08305
 67 O     0.00090   -0.03918   -0.11566
 68 O     0.00323   -0.05233   -0.04220
 69 O     0.07786   -0.02209    0.01588
 70 O    -0.00160    0.00110   -0.03686
 71 O    -0.25163    0.03153    0.11861
 72 O    -0.02727   -0.08606    0.02609
 73 O    -0.00992    0.00742    0.05985
 74 Cu    0.00014    0.00048    0.03705
 75 Cu    0.00177    0.00257    0.04370
 76 Cu    0.00194    0.00095    0.04111
 77 Cu    0.00073   -0.00000    0.04131
 78 Cu   -0.00115   -0.00184   -0.03697
 79 Cu    0.01241   -0.00437   -0.05904
 80 Cu   -0.00157   -0.02129   -0.04419
 81 Cu    0.00111   -0.01164   -0.02923
 82 Cu    0.00174    0.00050   -0.00362
 83 Cu    0.00049   -0.00110    0.00260
 84 Cu   -0.00095    0.00097    0.00166
 85 Cu   -0.00005    0.00120    0.00439
 86 Cu   -0.00370    0.00119    0.00190
 87 Cu   -0.00063    0.00158    0.00387
 88 Cu   -0.00260   -0.00060   -0.00655
 89 Cu    0.00033    0.00398    0.00307
 90 Cu   -0.00062    0.00023    0.04425
 91 Cu   -0.00029    0.00202    0.03603
 92 Cu    0.00237    0.00300    0.03552
 93 Cu    0.00128   -0.00089    0.04281
 94 Cu   -0.00617   -0.01759   -0.03677
 95 Cu    0.00133   -0.00980   -0.02954
 96 Cu   -0.00784   -0.00300   -0.04386
 97 Cu   -0.00063    0.00159    0.00206
 98 Cu    0.00018   -0.00437   -0.00070
 99 Cu   -0.00645   -0.00009    0.00408
100 Cu   -0.00547    0.00084   -0.00428
101 Cu   -0.00484   -0.00399   -0.00109
102 Cu   -0.00378   -0.00019    0.00100
103 Cu    0.00063   -0.00316    0.00225
104 Cu    0.00060   -0.00065    0.04248
105 Cu   -0.00080    0.00294    0.03545
106 Cu   -0.00981   -0.00438   -0.04186
107 Cu   -0.00420    0.00596   -0.05289
108 Cu   -0.00097   -0.00044    0.00064
109 Cu   -0.00289    0.00037    0.00165
110 Cu    0.00092   -0.00203   -0.00084
111 Cu   -0.00455    0.00022    0.00315
112 Cu    0.00138    0.00191    0.03936
113 Cu    0.00268    0.00034    0.04200
114 Cu   -0.00427   -0.01537   -0.05598
115 Cu    0.01260   -0.00705   -0.05133
116 Cu    0.00617   -0.00791   -0.03655
117 Cu    0.00633   -0.00011   -0.00775
118 Cu   -0.00103   -0.00380   -0.00640
119 Cu    0.00442    0.00195    0.00863
120 Cu   -0.00153   -0.00648    0.00595
121 Cu   -0.00212    0.00171    0.01258
122 H    -0.02394    0.03148   -0.00460
123 H     0.00071   -0.00504    0.00109
124 H    -0.01048    0.02235   -0.00899
125 H    -0.01299   -0.00192   -0.01818
126 H    -0.04001   -0.00425   -0.08076
127 H    -0.07402   -0.07889   -0.00272
128 H    -0.03207    0.00463   -0.01074
129 H    -0.03812    0.04877   -0.04424
130 H    -0.02381   -0.00585    0.00697
131 H    -0.00417   -0.00395   -0.03718
132 H     0.01775    0.00310   -0.01407
133 H    -0.01685   -0.01063   -0.00715
134 H    -0.00765   -0.00402    0.01803
135 H     0.00802   -0.00992   -0.01122
136 H     0.00282   -0.00992    0.05629
137 H    -0.03523   -0.05047   -0.03205
138 H    -0.00514   -0.00398   -0.01047
139 O    -0.05384    0.05241    0.01060
140 O    -0.02750    0.01919    0.14274
141 O    -0.03344    0.00586   -0.07692
142 O    -0.00720   -0.06591    0.06542
143 O     0.03461   -0.03464    0.05885
144 O     0.02302    0.00454   -0.01654
145 O     0.12196    0.07916   -0.03461
146 O     0.01952    0.05354    0.05547

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161923    1.468377   14.187668    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444474    3.690578   14.188349    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730523    1.471934   14.194676    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015929    3.692237   14.194926    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293775    4.420926   16.308078    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014701    2.199790   16.305220    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723149    4.424489   16.280528    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439035    2.195147   16.301504    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728367    5.923372   14.195399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015369    8.144298   14.195718    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294022    5.917087   14.192705    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582069    8.150592   14.182908    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581680    6.653087   16.257209    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294265    8.876556   16.301638    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010435    6.649988   16.306515    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298346    1.466990   14.191981    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584087    3.698997   14.193680    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154742    4.423743   16.279480    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586328    2.197274   16.274340    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161621    5.921133   14.188139    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443566    8.142374   14.189155    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722999    8.877747   16.279236    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437441    6.646997   16.306090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153525    8.874993   16.281006    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331961    1.738282   19.678668    ( 0.0000,  0.0000,  0.0000)
  49 H      7.407641    2.654206   18.554979    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140047    2.394779   20.098035    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053287    4.580679   19.682305    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205976    4.539606   18.587456    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778697    4.004928   19.694599    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378724    4.882708   18.536790    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696577    1.466167   20.069333    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639690    3.181813   20.090888    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357978    6.178348   19.670677    ( 0.0000,  0.0000,  0.0000)
  58 H      7.543745    6.960708   18.589251    ( 0.0000,  0.0000,  0.0000)
  59 H      6.794919    6.900684   20.009406    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061163    9.090821   19.663195    ( 0.0000,  0.0000,  0.0000)
  61 H      4.226383    8.975610   18.587887    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802799    8.464180   19.710993    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368617    9.339020   18.535959    ( 0.0000,  0.0000,  0.0000)
  64 H      4.877468    5.979146   20.278016    ( 0.0000,  0.0000,  0.0000)
  65 H      4.825272    7.558981   20.298894    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514030    2.578100   19.558317    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059404    4.494935   19.587192    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332798    0.406202   19.552330    ( 0.0000,  0.0000,  0.0000)
  69 O      5.142130    2.332495   20.461588    ( 0.0000,  0.0000,  0.0000)
  70 O      7.736155    6.985627   19.573118    ( 0.0000,  0.0000,  0.0000)
  71 O      4.073564    9.036773   19.582823    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325262    4.847261   19.551721    ( 0.0000,  0.0000,  0.0000)
  73 O      5.350702    6.780555   20.641450    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874934    1.471484   14.182794    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156410    3.693714   14.193504    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446121    1.472763   14.193897    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.734546    3.689934   14.193063    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010442    4.419913   16.317769    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728013    2.199038   16.314615    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.445948    4.425866   16.267168    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154020    2.195256   16.297595    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.448660    5.925364   14.192124    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.733060    8.144925   14.197605    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012447    5.915949   14.197701    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293733    8.147168   14.191097    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296192    6.649846   16.287588    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008245    8.871821   16.323885    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728907    6.652295   16.314942    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011714    1.463180   14.199358    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.295014    3.694638   14.189727    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867381    4.424598   16.292827    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297065    2.197329   16.286258    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876039    5.919944   14.190899    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160676    8.146924   14.182084    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440523    8.879851   16.281618    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158323    6.656142   16.285506    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868291    8.878643   16.264980    ( 0.0000,  0.0000,  0.0000)
 122 H      8.088596    1.738951   19.666617    ( 0.0000,  0.0000,  0.0000)
 123 H     15.040373    2.621812   18.564864    ( 0.0000,  0.0000,  0.0000)
 124 H     13.740013    2.389714   20.109919    ( 0.0000,  0.0000,  0.0000)
 125 H     10.658761    4.584334   19.697394    ( 0.0000,  0.0000,  0.0000)
 126 H     11.850137    4.487169   18.547565    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635756    3.963580   19.833570    ( 0.0000,  0.0000,  0.0000)
 128 H     12.330790    1.471740   20.055090    ( 0.0000,  0.0000,  0.0000)
 129 H     12.247594    3.214808   20.040236    ( 0.0000,  0.0000,  0.0000)
 130 H      8.728336    5.564003   19.827732    ( 0.0000,  0.0000,  0.0000)
 131 H     15.078516    7.079823   18.553402    ( 0.0000,  0.0000,  0.0000)
 132 H     13.847454    6.805442   20.072107    ( 0.0000,  0.0000,  0.0000)
 133 H     10.731243    9.009133   19.646066    ( 0.0000,  0.0000,  0.0000)
 134 H     11.901248    8.915808   18.552493    ( 0.0000,  0.0000,  0.0000)
 135 H      8.557353    8.427221   19.675490    ( 0.0000,  0.0000,  0.0000)
 136 H      9.121467    9.363085   18.532391    ( 0.0000,  0.0000,  0.0000)
 137 H     12.396668    5.868323   20.063673    ( 0.0000,  0.0000,  0.0000)
 138 H     12.333936    7.571889   20.086649    ( 0.0000,  0.0000,  0.0000)
 139 O     15.170029    2.572955   19.572183    ( 0.0000,  0.0000,  0.0000)
 140 O     11.725005    4.488479   19.552575    ( 0.0000,  0.0000,  0.0000)
 141 O      9.101166    0.390213   19.544734    ( 0.0000,  0.0000,  0.0000)
 142 O     12.738178    2.342191   20.437323    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193372    7.018571   19.563936    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756646    8.929963   19.560901    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249243    4.723970   20.041252    ( 0.0000,  0.0000,  0.0000)
 146 O     12.841312    6.731112   20.445691    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:02:55  -4.59   +inf  -537.175321    2             
iter:   2  00:03:53  -4.99  -3.45  -537.171920    2             
iter:   3  00:04:50  -5.83  -3.51  -537.169198    2             
iter:   4  00:05:47  -6.00  -3.92  -537.168680    2             
iter:   5  00:06:44  -6.11  -4.08  -537.168496    2             
iter:   6  00:07:42  -6.70  -4.20  -537.168462    2             
iter:   7  00:08:39  -6.93  -4.33  -537.168483    2             
iter:   8  00:09:36  -6.77  -4.43  -537.168483    2             
iter:   9  00:10:34  -7.61  -4.67  -537.168469    2             

Converged after 9 iterations.

Dipole moment: (92.568370, -27.427317, 0.954142) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.960886
Potential:     +923.268291
External:        +0.000000
XC:            -249.804608
Entropy (-ST):   -1.071258
Local:          +21.864362
--------------------------
Free energy:   -537.704098
Extrapolated:  -537.168469

Fermi level: -1.93657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02666    0.35557
  0   592     -2.01133    0.33933
  0   593     -1.91578    0.22410
  0   594     -1.90044    0.20532

  1   591     -2.08171    0.40511
  1   592     -2.01740    0.34587
  1   593     -1.99495    0.32097
  1   594     -1.97935    0.30267


No gap

Forces in eV/Ang:
  0 Cu   -0.00140   -0.00073    0.03662
  1 Cu    0.00107    0.00399    0.04731
  2 Cu    0.00252   -0.00060    0.04500
  3 Cu    0.00136    0.00125    0.04725
  4 Cu    0.00376   -0.00899   -0.05036
  5 Cu    0.00809   -0.00899   -0.04069
  6 Cu   -0.00164   -0.00710   -0.03257
  7 Cu   -0.00825   -0.01149   -0.03343
  8 Cu   -0.00129    0.00109    0.00366
  9 Cu   -0.00188   -0.00025    0.00151
 10 Cu   -0.00010    0.00037    0.00020
 11 Cu    0.00196    0.00029   -0.00073
 12 Cu   -0.00027    0.00321    0.00317
 13 Cu   -0.00275   -0.00188    0.01321
 14 Cu   -0.00109    0.00173    0.00535
 15 Cu   -0.00139   -0.00089    0.00930
 16 Cu   -0.00175    0.00051    0.04677
 17 Cu   -0.00208    0.00144    0.03615
 18 Cu    0.00249    0.00038    0.03844
 19 Cu    0.00007   -0.00059    0.04073
 20 Cu   -0.01294   -0.01472   -0.04851
 21 Cu   -0.01057   -0.01195   -0.03152
 22 Cu   -0.00303   -0.00359   -0.03346
 23 Cu    0.00188    0.00041    0.00396
 24 Cu    0.00465   -0.00063    0.00343
 25 Cu    0.00382   -0.00097    0.00134
 26 Cu    0.00280    0.00143    0.00302
 27 Cu    0.00019    0.00258    0.00167
 28 Cu   -0.00132   -0.00226    0.00968
 29 Cu   -0.00008    0.00125    0.00349
 30 Cu    0.00093   -0.00011    0.04541
 31 Cu   -0.00094    0.00165    0.03834
 32 Cu   -0.00966    0.00120   -0.06427
 33 Cu   -0.00571   -0.00579   -0.05824
 34 Cu    0.00157    0.00038    0.00182
 35 Cu    0.00254    0.00122   -0.00143
 36 Cu    0.00204   -0.00193    0.00751
 37 Cu   -0.00183   -0.00174    0.00601
 38 Cu    0.00019    0.00159    0.04481
 39 Cu    0.00114    0.00231    0.04662
 40 Cu   -0.00819   -0.00478   -0.05471
 41 Cu    0.00348   -0.00859   -0.04427
 42 Cu    0.00631   -0.00950   -0.04272
 43 Cu   -0.00091    0.00082    0.00288
 44 Cu   -0.00051    0.00035    0.00264
 45 Cu    0.00004   -0.00126    0.00568
 46 Cu    0.00195    0.00092    0.00437
 47 Cu    0.00124    0.00146    0.00636
 48 H     0.01433   -0.01415   -0.00197
 49 H    -0.00445    0.00020   -0.03793
 50 H    -0.01512   -0.00437    0.00481
 51 H     0.01288    0.00620   -0.00019
 52 H    -0.00585   -0.00938    0.01578
 53 H     0.01602    0.02920   -0.00500
 54 H    -0.00203    0.00201    0.00046
 55 H     0.00111   -0.01215   -0.00418
 56 H    -0.00515    0.00130   -0.00493
 57 H    -0.01678    0.02449   -0.01059
 58 H     0.01503   -0.00556    0.00095
 59 H     0.02740   -0.00501    0.00066
 60 H     0.08994   -0.01522   -0.00409
 61 H     0.00881   -0.00929   -0.06601
 62 H     0.00826    0.00778   -0.00301
 63 H    -0.00531    0.00614    0.02150
 64 H    -0.01208   -0.00253   -0.00825
 65 H    -0.02923    0.00181   -0.01826
 66 O     0.00123   -0.01969    0.03032
 67 O    -0.00824   -0.01618   -0.04042
 68 O     0.00068   -0.01326   -0.02527
 69 O     0.01346   -0.00119   -0.03555
 70 O    -0.00204   -0.00279   -0.01932
 71 O    -0.11513   -0.00890    0.05468
 72 O    -0.01116   -0.02564   -0.00245
 73 O    -0.00247   -0.01472    0.04651
 74 Cu    0.00005    0.00084    0.04003
 75 Cu    0.00151    0.00238    0.04786
 76 Cu    0.00171    0.00154    0.04340
 77 Cu    0.00061   -0.00014    0.04500
 78 Cu   -0.00187   -0.00155   -0.03375
 79 Cu    0.01325   -0.00133   -0.05879
 80 Cu   -0.00214   -0.02218   -0.04271
 81 Cu    0.00134   -0.01048   -0.02748
 82 Cu    0.00123    0.00187   -0.00055
 83 Cu    0.00020   -0.00073   -0.00291
 84 Cu   -0.00171    0.00148    0.00145
 85 Cu   -0.00369   -0.00033    0.00232
 86 Cu    0.00051   -0.00144    0.00448
 87 Cu    0.00234    0.00008    0.00673
 88 Cu   -0.00457    0.00177    0.00587
 89 Cu   -0.00054   -0.00065    0.00570
 90 Cu   -0.00069    0.00004    0.04785
 91 Cu   -0.00041    0.00181    0.03941
 92 Cu    0.00236    0.00272    0.03939
 93 Cu    0.00113   -0.00081    0.04570
 94 Cu   -0.00598   -0.01725   -0.03677
 95 Cu    0.00079   -0.01156   -0.02922
 96 Cu   -0.00836   -0.00416   -0.04367
 97 Cu   -0.00484   -0.00171    0.00297
 98 Cu   -0.00349   -0.00065    0.00076
 99 Cu   -0.00338    0.00010    0.00466
100 Cu   -0.00228    0.00047   -0.00007
101 Cu    0.00183    0.00083    0.00595
102 Cu    0.00106    0.00198    0.00431
103 Cu   -0.00120    0.00113    0.00763
104 Cu    0.00009   -0.00049    0.04627
105 Cu   -0.00081    0.00329    0.03963
106 Cu   -0.01064   -0.00370   -0.04061
107 Cu   -0.00324    0.00638   -0.04982
108 Cu   -0.00089   -0.00006    0.00050
109 Cu   -0.00171   -0.00049    0.00279
110 Cu   -0.00088    0.00112   -0.00501
111 Cu    0.00070   -0.00238    0.00772
112 Cu    0.00124    0.00156    0.04285
113 Cu    0.00268    0.00053    0.04442
114 Cu   -0.00409   -0.01611   -0.05798
115 Cu    0.01444   -0.00707   -0.05230
116 Cu    0.00678   -0.01099   -0.03450
117 Cu    0.00282   -0.00128   -0.00065
118 Cu   -0.00302   -0.00122    0.00521
119 Cu   -0.00016    0.00012    0.00762
120 Cu   -0.00464   -0.00106    0.00791
121 Cu   -0.00260   -0.00346    0.00610
122 H    -0.00395    0.00339    0.00047
123 H    -0.00015   -0.00399   -0.00081
124 H     0.00832    0.01250   -0.01480
125 H    -0.01339   -0.00245   -0.00161
126 H    -0.02976   -0.00360   -0.02499
127 H    -0.03965   -0.04106    0.00265
128 H    -0.03246   -0.02056   -0.01776
129 H    -0.03155    0.03819   -0.02927
130 H    -0.01940   -0.00287    0.00572
131 H    -0.00375   -0.00318   -0.01022
132 H     0.00426   -0.00149   -0.00384
133 H    -0.01726   -0.00683   -0.00216
134 H    -0.00513   -0.00329    0.00552
135 H    -0.00470   -0.01632   -0.00924
136 H    -0.00168   -0.00826    0.02202
137 H    -0.01834   -0.02541   -0.01385
138 H    -0.01226    0.00674   -0.00935
139 O    -0.01447    0.02780    0.00095
140 O    -0.02675   -0.00243    0.04793
141 O     0.00102   -0.00175   -0.03288
142 O    -0.02129   -0.01411    0.07221
143 O     0.02200   -0.03335    0.00826
144 O     0.01213    0.00249   -0.00755
145 O     0.06398    0.04062   -0.00416
146 O     0.02877    0.00738    0.02037

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161695    1.468713   14.188788    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444462    3.691068   14.188646    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730711    1.471650   14.193978    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016292    3.692935   14.194489    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294159    4.422553   16.308375    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014650    2.199603   16.307133    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723217    4.425415   16.280284    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438551    2.195606   16.302614    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729103    5.923556   14.197164    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016337    8.144087   14.196596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295374    5.917480   14.194541    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582966    8.150779   14.185315    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581615    6.654021   16.255134    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294701    8.876405   16.302453    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011193    6.650386   16.306000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299375    1.467426   14.192291    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584922    3.699514   14.193594    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155197    4.423778   16.279923    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586144    2.196647   16.274488    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161561    5.922014   14.189554    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443820    8.142705   14.190358    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723212    8.877900   16.279157    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437313    6.647752   16.305520    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153208    8.875495   16.280913    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331702    1.739091   19.679973    ( 0.0000,  0.0000,  0.0000)
  49 H      7.407152    2.653577   18.551734    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138398    2.393952   20.096497    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056628    4.585857   19.680768    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205732    4.545124   18.587149    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782110    4.006272   19.694998    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380758    4.882362   18.535051    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696818    1.466410   20.067917    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642078    3.180673   20.088443    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358187    6.177897   19.669946    ( 0.0000,  0.0000,  0.0000)
  58 H      7.551853    6.955419   18.586784    ( 0.0000,  0.0000,  0.0000)
  59 H      6.803829    6.899577   20.006928    ( 0.0000,  0.0000,  0.0000)
  60 H      3.067122    9.084915   19.661515    ( 0.0000,  0.0000,  0.0000)
  61 H      4.224899    8.970600   18.583256    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804308    8.463088   19.710993    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370315    9.340417   18.534675    ( 0.0000,  0.0000,  0.0000)
  64 H      4.880790    5.978470   20.273141    ( 0.0000,  0.0000,  0.0000)
  65 H      4.826329    7.559371   20.294571    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514141    2.577759   19.559991    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061398    4.497014   19.583546    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331921    0.407467   19.554155    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141325    2.331247   20.456385    ( 0.0000,  0.0000,  0.0000)
  70 O      7.741994    6.984712   19.567581    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069292    9.026711   19.585767    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321500    4.848557   19.553012    ( 0.0000,  0.0000,  0.0000)
  73 O      5.351815    6.780550   20.644256    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875059    1.472280   14.182955    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156406    3.693604   14.192192    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445635    1.473259   14.194309    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733259    3.689969   14.193455    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010539    4.420058   16.318293    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728575    2.199554   16.315955    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444766    4.427119   16.268760    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153914    2.194991   16.298917    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447252    5.924975   14.192625    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731529    8.145548   14.197690    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012181    5.916326   14.198461    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293768    8.147370   14.191373    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296857    6.651109   16.287760    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008573    8.872565   16.324209    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728597    6.653524   16.316588    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011395    1.463380   14.199236    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294919    3.694830   14.190114    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867143    4.425345   16.291689    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297290    2.197127   16.287138    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876043    5.919731   14.191403    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159877    8.147376   14.184596    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440104    8.879940   16.281958    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157553    6.656568   16.287357    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868065    8.878000   16.264737    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087007    1.736611   19.665828    ( 0.0000,  0.0000,  0.0000)
 123 H     15.037485    2.621248   18.565670    ( 0.0000,  0.0000,  0.0000)
 124 H     13.732762    2.389171   20.110813    ( 0.0000,  0.0000,  0.0000)
 125 H     10.653022    4.580084   19.707614    ( 0.0000,  0.0000,  0.0000)
 126 H     11.839524    4.485673   18.546625    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635408    3.958880   19.845751    ( 0.0000,  0.0000,  0.0000)
 128 H     12.323987    1.469425   20.052510    ( 0.0000,  0.0000,  0.0000)
 129 H     12.238524    3.220985   20.037334    ( 0.0000,  0.0000,  0.0000)
 130 H      8.727167    5.558862   19.842511    ( 0.0000,  0.0000,  0.0000)
 131 H     15.077566    7.079433   18.552963    ( 0.0000,  0.0000,  0.0000)
 132 H     13.848285    6.803761   20.072778    ( 0.0000,  0.0000,  0.0000)
 133 H     10.729817    9.008092   19.644842    ( 0.0000,  0.0000,  0.0000)
 134 H     11.903125    8.914352   18.549304    ( 0.0000,  0.0000,  0.0000)
 135 H      8.555721    8.423625   19.670048    ( 0.0000,  0.0000,  0.0000)
 136 H      9.122317    9.362420   18.531814    ( 0.0000,  0.0000,  0.0000)
 137 H     12.398020    5.867618   20.065250    ( 0.0000,  0.0000,  0.0000)
 138 H     12.334117    7.573861   20.086811    ( 0.0000,  0.0000,  0.0000)
 139 O     15.171982    2.575873   19.572965    ( 0.0000,  0.0000,  0.0000)
 140 O     11.717050    4.486038   19.555011    ( 0.0000,  0.0000,  0.0000)
 141 O      9.105600    0.385575   19.543147    ( 0.0000,  0.0000,  0.0000)
 142 O     12.728630    2.342617   20.440431    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193772    7.017074   19.560661    ( 0.0000,  0.0000,  0.0000)
 144 O     11.757044    8.929557   19.561974    ( 0.0000,  0.0000,  0.0000)
 145 O      9.246966    4.720934   20.046337    ( 0.0000,  0.0000,  0.0000)
 146 O     12.846818    6.731345   20.444104    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:12:09  -3.79   +inf  -537.179960    3             
iter:   2  00:13:07  -4.92  -3.28  -537.171982    3             
iter:   3  00:14:04  -5.37  -3.42  -537.170046    3             
iter:   4  00:15:02  -4.86  -3.50  -537.168688    2             
iter:   5  00:15:59  -5.29  -3.53  -537.166580    2             
iter:   6  00:16:56  -5.60  -3.69  -537.165374    3             
iter:   7  00:17:54  -5.87  -3.91  -537.165299    2             
iter:   8  00:18:51  -6.06  -4.02  -537.165132    3             
iter:   9  00:19:49  -6.38  -4.21  -537.165004    2             
iter:  10  00:20:46  -6.75  -4.40  -537.165021    2             
iter:  11  00:21:44  -7.44  -4.52  -537.164988    2             

Converged after 11 iterations.

Dipole moment: (92.538390, -26.911382, 0.947307) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.121577
Potential:     +923.357645
External:        +0.000000
XC:            -249.723847
Entropy (-ST):   -1.071456
Local:          +21.858518
--------------------------
Free energy:   -537.700716
Extrapolated:  -537.164988

Fermi level: -1.94037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.03062    0.35573
  0   592     -2.01510    0.33929
  0   593     -1.91967    0.22421
  0   594     -1.90408    0.20512

  1   591     -2.08559    0.40517
  1   592     -2.02120    0.34587
  1   593     -1.99859    0.32079
  1   594     -1.98359    0.30320


No gap

Forces in eV/Ang:
  0 Cu   -0.00180   -0.00118    0.03431
  1 Cu    0.00119    0.00393    0.04422
  2 Cu    0.00183   -0.00093    0.04268
  3 Cu    0.00065    0.00112    0.04440
  4 Cu    0.00287   -0.00785   -0.05068
  5 Cu    0.00573   -0.01069   -0.03918
  6 Cu   -0.00098   -0.00658   -0.03292
  7 Cu   -0.00647   -0.01400   -0.03160
  8 Cu    0.00107    0.00104   -0.00470
  9 Cu   -0.00087   -0.00334   -0.00125
 10 Cu    0.00227    0.00537    0.00737
 11 Cu    0.00224   -0.00680    0.00552
 12 Cu   -0.00136   -0.00808    0.00324
 13 Cu   -0.00240    0.00437   -0.00195
 14 Cu    0.00129   -0.00446    0.00191
 15 Cu    0.00756   -0.00068    0.00020
 16 Cu   -0.00102    0.00110    0.04432
 17 Cu   -0.00139    0.00148    0.03428
 18 Cu    0.00222    0.00079    0.03587
 19 Cu    0.00036   -0.00042    0.03919
 20 Cu   -0.01077   -0.01478   -0.04266
 21 Cu   -0.00958   -0.00752   -0.02775
 22 Cu   -0.00436   -0.00058   -0.03392
 23 Cu   -0.00104    0.00263   -0.01319
 24 Cu    0.00119    0.00381   -0.00686
 25 Cu   -0.00610   -0.00435   -0.02045
 26 Cu   -0.00399    0.00599   -0.02328
 27 Cu    0.00268   -0.00421    0.01387
 28 Cu   -0.00549    0.00076    0.01062
 29 Cu   -0.00315   -0.00018    0.00909
 30 Cu    0.00154   -0.00065    0.04354
 31 Cu   -0.00017    0.00161    0.03528
 32 Cu   -0.00902   -0.00286   -0.06200
 33 Cu   -0.00614   -0.00597   -0.05677
 34 Cu   -0.00782   -0.00057    0.00048
 35 Cu   -0.00475   -0.00311   -0.00146
 36 Cu   -0.00093    0.00412    0.00745
 37 Cu   -0.00105    0.00779    0.00889
 38 Cu   -0.00020    0.00175    0.04232
 39 Cu    0.00056    0.00250    0.04506
 40 Cu   -0.00672   -0.00495   -0.05223
 41 Cu    0.00359   -0.00975   -0.03882
 42 Cu    0.00659   -0.00613   -0.03794
 43 Cu   -0.00052   -0.00440   -0.00939
 44 Cu    0.00061   -0.00002   -0.00960
 45 Cu    0.00232    0.00208    0.00908
 46 Cu    0.00372   -0.00325    0.00711
 47 Cu    0.00422   -0.00120    0.00945
 48 H     0.00447   -0.00597   -0.00403
 49 H     0.01781   -0.00624    0.11331
 50 H     0.04002   -0.01362   -0.01719
 51 H    -0.01046    0.00984    0.00853
 52 H     0.01776   -0.00085   -0.10499
 53 H    -0.06826   -0.08674    0.01383
 54 H    -0.01716   -0.00302    0.11280
 55 H    -0.03023   -0.06164   -0.02561
 56 H    -0.04487    0.03432   -0.03386
 57 H    -0.00574    0.00483   -0.02489
 58 H    -0.00934   -0.01990   -0.12443
 59 H    -0.00144    0.00514   -0.00659
 60 H    -0.26238   -0.00764    0.03954
 61 H    -0.02954   -0.00920    0.18370
 62 H     0.01081    0.03034   -0.00995
 63 H    -0.01409    0.00415    0.13907
 64 H     0.03584    0.06857    0.03302
 65 H     0.02472   -0.07166    0.02335
 66 O     0.00497   -0.05375   -0.13645
 67 O    -0.01981   -0.04427    0.08998
 68 O    -0.02161   -0.03775   -0.15099
 69 O     0.02061    0.00549    0.06814
 70 O     0.01227    0.00957    0.14331
 71 O     0.31995   -0.01055   -0.27051
 72 O     0.13481    0.09368   -0.14463
 73 O    -0.08719   -0.02046   -0.05117
 74 Cu    0.00015    0.00055    0.03742
 75 Cu    0.00141    0.00232    0.04453
 76 Cu    0.00230    0.00102    0.04148
 77 Cu    0.00098   -0.00016    0.04185
 78 Cu   -0.00048   -0.00291   -0.03851
 79 Cu    0.01279   -0.00516   -0.05754
 80 Cu   -0.00195   -0.02126   -0.04266
 81 Cu    0.00075   -0.01101   -0.02875
 82 Cu    0.00184   -0.00111   -0.00180
 83 Cu    0.00167   -0.00070    0.01042
 84 Cu    0.00110   -0.00030    0.00305
 85 Cu    0.00441    0.00249    0.00664
 86 Cu   -0.00395    0.00603   -0.00191
 87 Cu   -0.00403    0.00213   -0.00182
 88 Cu    0.00148   -0.00154   -0.00417
 89 Cu   -0.00101    0.00610   -0.00447
 90 Cu   -0.00102    0.00012    0.04491
 91 Cu   -0.00075    0.00207    0.03676
 92 Cu    0.00219    0.00289    0.03612
 93 Cu    0.00090   -0.00055    0.04304
 94 Cu   -0.00633   -0.01720   -0.03485
 95 Cu    0.00123   -0.00981   -0.02763
 96 Cu   -0.00745   -0.00261   -0.04063
 97 Cu    0.00510    0.00455    0.00467
 98 Cu    0.00515   -0.00691    0.00192
 99 Cu   -0.00798   -0.00007    0.00575
100 Cu   -0.00712    0.00139   -0.00335
101 Cu   -0.00634   -0.00814   -0.00649
102 Cu   -0.00512   -0.00404   -0.00405
103 Cu    0.00127   -0.00589   -0.00201
104 Cu   -0.00015   -0.00072    0.04322
105 Cu   -0.00125    0.00300    0.03650
106 Cu   -0.00944   -0.00398   -0.03989
107 Cu   -0.00445    0.00541   -0.05518
108 Cu   -0.00106    0.00053    0.00359
109 Cu   -0.00431    0.00119    0.00300
110 Cu    0.00033   -0.00231    0.00372
111 Cu   -0.00281    0.00280   -0.00111
112 Cu    0.00168    0.00188    0.03996
113 Cu    0.00281    0.00052    0.04204
114 Cu   -0.00408   -0.01440   -0.05299
115 Cu    0.01093   -0.00639   -0.04918
116 Cu    0.00586   -0.00774   -0.03832
117 Cu    0.00796    0.00157   -0.00915
118 Cu    0.00286   -0.00519   -0.01463
119 Cu    0.00529    0.00129    0.01398
120 Cu   -0.00121   -0.00627    0.00519
121 Cu   -0.00174    0.00419    0.01261
122 H    -0.01063    0.02078    0.00242
123 H     0.00605   -0.00276    0.03168
124 H    -0.09365    0.01648    0.03438
125 H    -0.05801    0.01040   -0.01770
126 H    -0.06304   -0.00400    0.07097
127 H    -0.08460   -0.07838   -0.00925
128 H    -0.00805    0.05504    0.02326
129 H    -0.00258   -0.02812    0.00651
130 H    -0.08855    0.10495   -0.03678
131 H    -0.00450   -0.00531   -0.07548
132 H     0.09203    0.01422   -0.05297
133 H     0.00952   -0.01484   -0.00454
134 H    -0.02255   -0.00238    0.13830
135 H     0.03442    0.00750   -0.00942
136 H     0.01011   -0.00283   -0.00653
137 H     0.01570    0.02102    0.00582
138 H     0.04362   -0.03827    0.00883
139 O    -0.06401   -0.00922   -0.01802
140 O     0.07538    0.01545   -0.03736
141 O    -0.06205   -0.00874   -0.00231
142 O     0.02765   -0.00769   -0.08661
143 O     0.03419    0.01046    0.10370
144 O     0.00702   -0.01447   -0.15557
145 O     0.19001   -0.04862    0.01004
146 O    -0.21322   -0.00380    0.03495

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161852    1.468482   14.188018    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444470    3.690731   14.188442    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730582    1.471845   14.194457    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016043    3.692455   14.194789    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293895    4.421435   16.308171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014685    2.199731   16.305818    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723170    4.424778   16.280452    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438884    2.195291   16.301851    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728597    5.923430   14.195951    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015671    8.144233   14.195992    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294444    5.917210   14.193279    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582350    8.150650   14.183660    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581659    6.653379   16.256560    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294402    8.876509   16.301893    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010672    6.650113   16.306354    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298668    1.467126   14.192078    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584348    3.699158   14.193653    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154884    4.423754   16.279619    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586271    2.197078   16.274386    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161602    5.921409   14.188581    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443645    8.142478   14.189531    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723065    8.877795   16.279212    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437401    6.647233   16.305912    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153426    8.875150   16.280977    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331880    1.738535   19.679076    ( 0.0000,  0.0000,  0.0000)
  49 H      7.407488    2.654009   18.553965    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139532    2.394520   20.097554    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054331    4.582298   19.681824    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205900    4.541331   18.587360    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779764    4.005348   19.694724    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379360    4.882600   18.536247    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696652    1.466243   20.068890    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640436    3.181456   20.090124    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358043    6.178207   19.670448    ( 0.0000,  0.0000,  0.0000)
  58 H      7.546279    6.959055   18.588480    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797704    6.900338   20.008631    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063026    9.088975   19.662670    ( 0.0000,  0.0000,  0.0000)
  61 H      4.225920    8.974044   18.586439    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803270    8.463838   19.710993    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369148    9.339457   18.535557    ( 0.0000,  0.0000,  0.0000)
  64 H      4.878506    5.978934   20.276492    ( 0.0000,  0.0000,  0.0000)
  65 H      4.825602    7.559103   20.297543    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514065    2.577993   19.558840    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060027    4.495585   19.586052    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332524    0.406598   19.552900    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141878    2.332105   20.459962    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737980    6.985341   19.571387    ( 0.0000,  0.0000,  0.0000)
  71 O      4.072229    9.033628   19.583743    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324086    4.847666   19.552125    ( 0.0000,  0.0000,  0.0000)
  73 O      5.351050    6.780553   20.642327    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874973    1.471733   14.182844    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156409    3.693680   14.193094    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445969    1.472918   14.194026    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.734144    3.689945   14.193186    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010472    4.419958   16.317932    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728189    2.199199   16.315034    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.445578    4.426258   16.267666    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153987    2.195173   16.298008    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.448219    5.925243   14.192281    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.732581    8.145120   14.197632    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012364    5.916067   14.197938    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293744    8.147231   14.191183    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296400    6.650240   16.287642    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008347    8.872053   16.323986    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728810    6.652679   16.315456    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011614    1.463243   14.199320    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294984    3.694698   14.189848    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867307    4.424831   16.292472    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297135    2.197266   16.286533    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876041    5.919878   14.191057    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160426    8.147065   14.182869    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440392    8.879879   16.281725    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158082    6.656275   16.286085    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868221    8.878442   16.264904    ( 0.0000,  0.0000,  0.0000)
 122 H      8.088099    1.738220   19.666370    ( 0.0000,  0.0000,  0.0000)
 123 H     15.039471    2.621636   18.565116    ( 0.0000,  0.0000,  0.0000)
 124 H     13.737746    2.389544   20.110199    ( 0.0000,  0.0000,  0.0000)
 125 H     10.656967    4.583006   19.700588    ( 0.0000,  0.0000,  0.0000)
 126 H     11.846820    4.486701   18.547271    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635647    3.962111   19.837378    ( 0.0000,  0.0000,  0.0000)
 128 H     12.328664    1.471017   20.054284    ( 0.0000,  0.0000,  0.0000)
 129 H     12.244759    3.216739   20.039329    ( 0.0000,  0.0000,  0.0000)
 130 H      8.727971    5.562396   19.832351    ( 0.0000,  0.0000,  0.0000)
 131 H     15.078219    7.079701   18.553265    ( 0.0000,  0.0000,  0.0000)
 132 H     13.847714    6.804917   20.072316    ( 0.0000,  0.0000,  0.0000)
 133 H     10.730797    9.008808   19.645683    ( 0.0000,  0.0000,  0.0000)
 134 H     11.901835    8.915353   18.551496    ( 0.0000,  0.0000,  0.0000)
 135 H      8.556843    8.426097   19.673789    ( 0.0000,  0.0000,  0.0000)
 136 H      9.121733    9.362877   18.532211    ( 0.0000,  0.0000,  0.0000)
 137 H     12.397090    5.868103   20.064166    ( 0.0000,  0.0000,  0.0000)
 138 H     12.333993    7.572505   20.086700    ( 0.0000,  0.0000,  0.0000)
 139 O     15.170640    2.573867   19.572428    ( 0.0000,  0.0000,  0.0000)
 140 O     11.722518    4.487716   19.553336    ( 0.0000,  0.0000,  0.0000)
 141 O      9.102552    0.388763   19.544238    ( 0.0000,  0.0000,  0.0000)
 142 O     12.735194    2.342324   20.438294    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193497    7.018103   19.562912    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756770    8.929836   19.561237    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248531    4.723021   20.042842    ( 0.0000,  0.0000,  0.0000)
 146 O     12.843033    6.731185   20.445195    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:19  -4.13   +inf  -537.177149    3             
iter:   2  00:24:17  -5.24  -3.40  -537.173151    3             
iter:   3  00:25:14  -5.59  -3.56  -537.172698    3             
iter:   4  00:26:11  -5.29  -3.59  -537.170495    3             
iter:   5  00:27:09  -5.64  -3.73  -537.169746    3             
iter:   6  00:28:06  -6.08  -3.94  -537.169569    3             
iter:   7  00:29:03  -6.46  -4.05  -537.169523    2             
iter:   8  00:30:01  -6.32  -4.17  -537.169423    2             
iter:   9  00:30:58  -7.07  -4.37  -537.169330    2             
iter:  10  00:31:55  -7.25  -4.43  -537.169366    2             
iter:  11  00:32:52  -7.14  -4.51  -537.169325    2             
iter:  12  00:33:50  -7.68  -4.73  -537.169338    2             

Converged after 12 iterations.

Dipole moment: (92.560990, -27.272707, 0.952516) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.846855
Potential:     +923.141728
External:        +0.000000
XC:            -249.799467
Entropy (-ST):   -1.071336
Local:          +21.870923
--------------------------
Free energy:   -537.705006
Extrapolated:  -537.169338

Fermi level: -1.93737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02748    0.35559
  0   592     -2.01213    0.33933
  0   593     -1.91668    0.22424
  0   594     -1.90105    0.20510

  1   591     -2.08252    0.40512
  1   592     -2.01818    0.34585
  1   593     -1.99564    0.32084
  1   594     -1.98039    0.30297


No gap

Forces in eV/Ang:
  0 Cu   -0.00090   -0.00060    0.03587
  1 Cu    0.00181    0.00416    0.04596
  2 Cu    0.00285   -0.00023    0.04485
  3 Cu    0.00164    0.00128    0.04635
  4 Cu    0.00381   -0.00846   -0.05018
  5 Cu    0.00743   -0.00950   -0.03962
  6 Cu   -0.00078   -0.00661   -0.03247
  7 Cu   -0.00712   -0.01248   -0.03256
  8 Cu   -0.00056    0.00083   -0.00015
  9 Cu   -0.00141   -0.00028    0.00004
 10 Cu    0.00061    0.00152    0.00146
 11 Cu    0.00246   -0.00057    0.00010
 12 Cu    0.00146    0.00055   -0.00031
 13 Cu   -0.00080   -0.00203    0.00703
 14 Cu   -0.00001    0.00161    0.00350
 15 Cu    0.00050   -0.00233    0.00464
 16 Cu   -0.00099    0.00036    0.04597
 17 Cu   -0.00193    0.00109    0.03613
 18 Cu    0.00316    0.00024    0.03765
 19 Cu    0.00078   -0.00077    0.04051
 20 Cu   -0.01148   -0.01509   -0.04573
 21 Cu   -0.00946   -0.01040   -0.02961
 22 Cu   -0.00333   -0.00242   -0.03285
 23 Cu    0.00141    0.00132   -0.00099
 24 Cu    0.00423   -0.00047    0.00070
 25 Cu    0.00174   -0.00139   -0.00499
 26 Cu    0.00117    0.00150   -0.00539
 27 Cu    0.00074    0.00047    0.00566
 28 Cu   -0.00312   -0.00198    0.00873
 29 Cu   -0.00037    0.00304    0.00210
 30 Cu    0.00149    0.00001    0.04498
 31 Cu   -0.00063    0.00194    0.03741
 32 Cu   -0.00892   -0.00036   -0.06314
 33 Cu   -0.00556   -0.00604   -0.05705
 34 Cu   -0.00073   -0.00027    0.00036
 35 Cu    0.00067    0.00123   -0.00213
 36 Cu   -0.00059    0.00014    0.00347
 37 Cu   -0.00129    0.00128    0.00465
 38 Cu    0.00061    0.00125    0.04435
 39 Cu    0.00172    0.00232    0.04663
 40 Cu   -0.00729   -0.00462   -0.05268
 41 Cu    0.00408   -0.00917   -0.04163
 42 Cu    0.00694   -0.00844   -0.04024
 43 Cu   -0.00029   -0.00036   -0.00036
 44 Cu   -0.00001   -0.00060   -0.00129
 45 Cu    0.00159   -0.00188    0.00471
 46 Cu    0.00315    0.00122    0.00206
 47 Cu    0.00201    0.00040    0.00537
 48 H     0.01231   -0.01078   -0.00300
 49 H     0.00223   -0.00135    0.01088
 50 H     0.00540   -0.00698   -0.00246
 51 H     0.00408    0.00509    0.00226
 52 H     0.00109   -0.00809   -0.02151
 53 H    -0.01107   -0.00770    0.00097
 54 H    -0.00687    0.00017    0.03554
 55 H    -0.01016   -0.02746   -0.00950
 56 H    -0.01823    0.01200   -0.01398
 57 H    -0.01348    0.01829   -0.01473
 58 H     0.00467   -0.00843   -0.03722
 59 H     0.01391   -0.00192   -0.00093
 60 H    -0.01890   -0.01104    0.01070
 61 H    -0.00448   -0.00757    0.01378
 62 H     0.00989    0.01481   -0.00490
 63 H    -0.00680    0.00427    0.05857
 64 H     0.00333    0.02017    0.00645
 65 H    -0.01146   -0.02089   -0.00261
 66 O     0.00271   -0.03312   -0.01315
 67 O    -0.01504   -0.02375   -0.00834
 68 O    -0.00342   -0.02220   -0.05915
 69 O     0.01781   -0.00058   -0.00889
 70 O     0.00269   -0.00022    0.02644
 71 O    -0.00181   -0.01118   -0.03528
 72 O     0.02854    0.00471   -0.03882
 73 O    -0.02627   -0.01462    0.02006
 74 Cu   -0.00081    0.00120    0.03984
 75 Cu    0.00081    0.00247    0.04722
 76 Cu    0.00141    0.00177    0.04339
 77 Cu   -0.00010    0.00011    0.04439
 78 Cu   -0.00243   -0.00228   -0.03502
 79 Cu    0.01223   -0.00251   -0.05791
 80 Cu   -0.00206   -0.02235   -0.04234
 81 Cu    0.00062   -0.01042   -0.02735
 82 Cu    0.00122    0.00057   -0.00276
 83 Cu   -0.00052   -0.00003   -0.00015
 84 Cu   -0.00162    0.00072    0.00001
 85 Cu   -0.00156    0.00090    0.00281
 86 Cu   -0.00191    0.00024    0.00262
 87 Cu    0.00081    0.00067    0.00569
 88 Cu   -0.00310    0.00116    0.00140
 89 Cu   -0.00038    0.00225    0.00441
 90 Cu   -0.00101   -0.00044    0.04722
 91 Cu   -0.00016    0.00189    0.03900
 92 Cu    0.00128    0.00228    0.03850
 93 Cu    0.00036   -0.00084    0.04529
 94 Cu   -0.00603   -0.01677   -0.03508
 95 Cu    0.00023   -0.01120   -0.02806
 96 Cu   -0.00753   -0.00381   -0.04175
 97 Cu   -0.00320    0.00059    0.00339
 98 Cu   -0.00116   -0.00278    0.00028
 99 Cu   -0.00432    0.00045    0.00505
100 Cu   -0.00337    0.00032   -0.00160
101 Cu   -0.00125   -0.00200    0.00115
102 Cu   -0.00197    0.00108    0.00331
103 Cu   -0.00153   -0.00110    0.00389
104 Cu   -0.00012    0.00000    0.04593
105 Cu   -0.00070    0.00326    0.03913
106 Cu   -0.01005   -0.00362   -0.03958
107 Cu   -0.00389    0.00604   -0.05130
108 Cu   -0.00062   -0.00032   -0.00015
109 Cu   -0.00196    0.00034    0.00194
110 Cu   -0.00013    0.00017   -0.00348
111 Cu   -0.00237   -0.00114    0.00480
112 Cu    0.00084    0.00127    0.04213
113 Cu    0.00179    0.00025    0.04434
114 Cu   -0.00466   -0.01565   -0.05541
115 Cu    0.01209   -0.00652   -0.05033
116 Cu    0.00520   -0.00996   -0.03497
117 Cu    0.00346    0.00011   -0.00345
118 Cu   -0.00265   -0.00322   -0.00180
119 Cu    0.00260    0.00027    0.00876
120 Cu   -0.00276   -0.00369    0.00622
121 Cu   -0.00276   -0.00122    0.00923
122 H    -0.00634    0.00986    0.00216
123 H     0.00387   -0.00252    0.00858
124 H    -0.02387    0.01313    0.00209
125 H    -0.02310    0.00257   -0.00928
126 H    -0.03739   -0.00288    0.00423
127 H    -0.05544   -0.05119   -0.00372
128 H    -0.02181    0.00528   -0.00322
129 H    -0.02013    0.01267   -0.01533
130 H    -0.04132    0.03264   -0.01232
131 H    -0.00328   -0.00424   -0.03075
132 H     0.02959    0.00368   -0.01882
133 H    -0.00784   -0.00945   -0.00287
134 H    -0.01104   -0.00314    0.04772
135 H     0.00790   -0.00786   -0.00869
136 H     0.00121   -0.00656    0.01274
137 H    -0.00722   -0.01119   -0.00750
138 H     0.00570   -0.00570   -0.00403
139 O    -0.02838    0.01965   -0.00236
140 O     0.00026   -0.00132    0.02918
141 O    -0.01812   -0.00335   -0.02868
142 O    -0.00669   -0.01406    0.03139
143 O     0.02405   -0.02197    0.03949
144 O     0.01344   -0.00228   -0.04766
145 O     0.10194    0.01484    0.00563
146 O    -0.03964    0.00555    0.02684

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161388    1.468322   14.188164    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443993    3.690610   14.187901    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730429    1.471573   14.193232    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016234    3.692640   14.193556    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294000    4.422050   16.307122    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014289    2.198981   16.305830    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722837    4.425011   16.279173    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438315    2.194910   16.301781    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728621    5.923413   14.195966    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016209    8.143963   14.195394    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295083    5.917102   14.192931    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582936    8.150667   14.183589    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581469    6.653587   16.254740    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294177    8.875733   16.301398    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010709    6.650318   16.304709    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299158    1.467312   14.191340    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584862    3.699415   14.192893    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154807    4.423272   16.279517    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585928    2.196419   16.274129    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161246    5.921459   14.188924    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443312    8.142297   14.189472    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722957    8.877294   16.278308    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437181    6.647380   16.304974    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153023    8.875071   16.280797    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332436    1.738798   19.679675    ( 0.0000,  0.0000,  0.0000)
  49 H      7.406810    2.652360   18.553447    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139693    2.392318   20.096782    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056196    4.584189   19.680197    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203964    4.539611   18.581469    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779988    4.005790   19.694629    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379136    4.882862   18.536155    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695861    1.462707   20.065763    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639655    3.181006   20.085745    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357870    6.178552   19.668400    ( 0.0000,  0.0000,  0.0000)
  58 H      7.547857    6.957976   18.582604    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800362    6.899565   20.005612    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061634    9.085649   19.662333    ( 0.0000,  0.0000,  0.0000)
  61 H      4.222238    8.971632   18.582634    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803612    8.463904   19.709786    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369005    9.340283   18.536458    ( 0.0000,  0.0000,  0.0000)
  64 H      4.878840    5.977740   20.270602    ( 0.0000,  0.0000,  0.0000)
  65 H      4.820266    7.555709   20.292104    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514147    2.576770   19.558365    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059825    4.492595   19.582173    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331595    0.406225   19.550981    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140951    2.328776   20.456213    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737700    6.984365   19.567140    ( 0.0000,  0.0000,  0.0000)
  71 O      4.071602    9.026984   19.580699    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324662    4.848903   19.551071    ( 0.0000,  0.0000,  0.0000)
  73 O      5.345030    6.778425   20.645231    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875122    1.472150   14.182128    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156429    3.693439   14.191979    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445515    1.473087   14.193757    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733276    3.689735   14.193235    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010417    4.419614   16.317687    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728502    2.199123   16.315519    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444751    4.426716   16.268355    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153819    2.194795   16.298397    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447332    5.924723   14.192200    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731636    8.145024   14.197206    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.011913    5.915954   14.198290    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293280    8.147006   14.190851    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296441    6.650392   16.287412    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008215    8.872227   16.323949    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728598    6.652985   16.315765    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011323    1.462987   14.198824    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294681    3.694372   14.189797    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867176    4.424931   16.290830    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296840    2.196664   16.287063    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876338    5.919473   14.190273    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159841    8.146884   14.183428    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440297    8.879639   16.281936    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157395    6.655827   16.286300    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867710    8.877510   16.264397    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087712    1.735930   19.666530    ( 0.0000,  0.0000,  0.0000)
 123 H     15.039293    2.621325   18.565887    ( 0.0000,  0.0000,  0.0000)
 124 H     13.730929    2.390944   20.110889    ( 0.0000,  0.0000,  0.0000)
 125 H     10.650090    4.582804   19.704543    ( 0.0000,  0.0000,  0.0000)
 126 H     11.837436    4.485154   18.548957    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635119    3.960424   19.840312    ( 0.0000,  0.0000,  0.0000)
 128 H     12.323982    1.471333   20.053572    ( 0.0000,  0.0000,  0.0000)
 129 H     12.238539    3.219593   20.038827    ( 0.0000,  0.0000,  0.0000)
 130 H      8.723356    5.561357   19.835243    ( 0.0000,  0.0000,  0.0000)
 131 H     15.077217    7.078402   18.551155    ( 0.0000,  0.0000,  0.0000)
 132 H     13.849276    6.803746   20.071382    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728855    9.006126   19.645045    ( 0.0000,  0.0000,  0.0000)
 134 H     11.901387    8.914295   18.552090    ( 0.0000,  0.0000,  0.0000)
 135 H      8.553151    8.422538   19.669573    ( 0.0000,  0.0000,  0.0000)
 136 H      9.121127    9.360760   18.532190    ( 0.0000,  0.0000,  0.0000)
 137 H     12.396616    5.867462   20.065202    ( 0.0000,  0.0000,  0.0000)
 138 H     12.334604    7.572875   20.086795    ( 0.0000,  0.0000,  0.0000)
 139 O     15.169723    2.576703   19.572966    ( 0.0000,  0.0000,  0.0000)
 140 O     11.718340    4.486558   19.556574    ( 0.0000,  0.0000,  0.0000)
 141 O      9.102369    0.385390   19.541633    ( 0.0000,  0.0000,  0.0000)
 142 O     12.729951    2.342501   20.440994    ( 0.0000,  0.0000,  0.0000)
 143 O     15.194203    7.017008   19.562678    ( 0.0000,  0.0000,  0.0000)
 144 O     11.757643    8.929640   19.560091    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248299    4.723505   20.042504    ( 0.0000,  0.0000,  0.0000)
 146 O     12.843769    6.730303   20.445357    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:35:25  -4.17   +inf  -537.179666    3             
iter:   2  00:36:23  -4.82  -3.33  -537.177141    3             
iter:   3  00:37:20  -5.59  -3.43  -537.172200    3             
iter:   4  00:38:18  -5.54  -3.72  -537.171380    3             
iter:   5  00:39:15  -5.87  -3.89  -537.171143    3             
iter:   6  00:40:12  -6.14  -4.00  -537.171086    2             
iter:   7  00:41:10  -6.56  -4.11  -537.170965    2             
iter:   8  00:42:07  -6.31  -4.25  -537.170818    2             
iter:   9  00:43:05  -7.13  -4.47  -537.170772    2             
iter:  10  00:44:02  -7.03  -4.49  -537.170835    2             
iter:  11  00:45:00  -7.53  -4.72  -537.170845    2             

Converged after 11 iterations.

Dipole moment: (92.580183, -26.878131, 0.946877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.330622
Potential:     +923.534107
External:        +0.000000
XC:            -249.686087
Entropy (-ST):   -1.071282
Local:          +21.847398
--------------------------
Free energy:   -537.706487
Extrapolated:  -537.170845

Fermi level: -1.93955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02969    0.35561
  0   592     -2.01432    0.33933
  0   593     -1.91869    0.22402
  0   594     -1.90345    0.20536

  1   591     -2.08479    0.40518
  1   592     -2.02034    0.34582
  1   593     -1.99787    0.32090
  1   594     -1.98253    0.30292


No gap

Forces in eV/Ang:
  0 Cu   -0.00067   -0.00071    0.03624
  1 Cu    0.00183    0.00399    0.04627
  2 Cu    0.00255   -0.00061    0.04540
  3 Cu    0.00181    0.00127    0.04690
  4 Cu    0.00305   -0.00803   -0.05309
  5 Cu    0.00603   -0.01020   -0.04099
  6 Cu   -0.00054   -0.00684   -0.03607
  7 Cu   -0.00662   -0.01304   -0.03520
  8 Cu    0.00088    0.00130   -0.00129
  9 Cu    0.00072   -0.00155    0.00191
 10 Cu    0.00233    0.00431    0.00924
 11 Cu    0.00103   -0.00530    0.00790
 12 Cu   -0.00162   -0.00668    0.00187
 13 Cu   -0.00066    0.00348   -0.00042
 14 Cu    0.00231   -0.00303    0.00318
 15 Cu    0.00537   -0.00142    0.00085
 16 Cu   -0.00103    0.00063    0.04601
 17 Cu   -0.00175    0.00141    0.03577
 18 Cu    0.00323    0.00039    0.03793
 19 Cu    0.00091   -0.00053    0.04063
 20 Cu   -0.01115   -0.01491   -0.04789
 21 Cu   -0.01010   -0.00901   -0.03198
 22 Cu   -0.00394   -0.00201   -0.03756
 23 Cu    0.00031    0.00072   -0.00737
 24 Cu    0.00129    0.00352   -0.00129
 25 Cu   -0.00324   -0.00244   -0.01105
 26 Cu   -0.00294    0.00471   -0.01186
 27 Cu    0.00228   -0.00135    0.01193
 28 Cu   -0.00092    0.00313    0.00878
 29 Cu   -0.00193   -0.00108    0.00809
 30 Cu    0.00160   -0.00018    0.04495
 31 Cu   -0.00057    0.00164    0.03726
 32 Cu   -0.00897   -0.00110   -0.06590
 33 Cu   -0.00647   -0.00627   -0.05783
 34 Cu   -0.00525   -0.00026    0.00557
 35 Cu   -0.00402   -0.00368    0.00146
 36 Cu   -0.00014    0.00197   -0.00002
 37 Cu    0.00026    0.00351    0.00145
 38 Cu    0.00056    0.00155    0.04493
 39 Cu    0.00157    0.00231    0.04723
 40 Cu   -0.00737   -0.00547   -0.05348
 41 Cu    0.00349   -0.00942   -0.04245
 42 Cu    0.00626   -0.00741   -0.04037
 43 Cu   -0.00063   -0.00322   -0.00533
 44 Cu    0.00104    0.00121   -0.00465
 45 Cu   -0.00104    0.00264    0.00179
 46 Cu    0.00254   -0.00059    0.00550
 47 Cu    0.00389   -0.00210    0.00101
 48 H    -0.04585    0.06726   -0.00419
 49 H     0.00645   -0.00391    0.01009
 50 H    -0.01029   -0.01643   -0.00562
 51 H    -0.04427    0.00347    0.00653
 52 H    -0.00664   -0.01492    0.03347
 53 H     0.00486    0.01740   -0.00321
 54 H    -0.00327    0.00085    0.00740
 55 H    -0.00119   -0.02306   -0.01288
 56 H    -0.00246   -0.03406   -0.00275
 57 H     0.02015   -0.03032   -0.00164
 58 H     0.00401   -0.01470   -0.00061
 59 H    -0.03113    0.00026    0.00547
 60 H     0.02419   -0.02077    0.00360
 61 H    -0.00488   -0.01435    0.01101
 62 H    -0.01093   -0.01185   -0.00346
 63 H    -0.00719    0.00660   -0.02887
 64 H    -0.00182   -0.00437    0.01049
 65 H     0.02167   -0.05419    0.02291
 66 O     0.02944   -0.04597   -0.00397
 67 O     0.06252   -0.03195   -0.06276
 68 O     0.01558    0.01826    0.04243
 69 O    -0.00844    0.05804   -0.00043
 70 O     0.03377    0.00479   -0.00284
 71 O    -0.04022    0.00821   -0.02888
 72 O     0.01387   -0.03059   -0.00451
 73 O    -0.00631    0.04433   -0.03052
 74 Cu   -0.00080    0.00088    0.03991
 75 Cu    0.00067    0.00235    0.04757
 76 Cu    0.00164    0.00146    0.04325
 77 Cu    0.00010   -0.00018    0.04439
 78 Cu   -0.00082   -0.00286   -0.03834
 79 Cu    0.01291   -0.00426   -0.05961
 80 Cu   -0.00261   -0.02154   -0.04228
 81 Cu    0.00024   -0.01077   -0.02883
 82 Cu    0.00088   -0.00161    0.00406
 83 Cu    0.00155   -0.00133    0.00847
 84 Cu    0.00127   -0.00157    0.00558
 85 Cu    0.00339    0.00171    0.00564
 86 Cu   -0.00253    0.00390   -0.00257
 87 Cu   -0.00523    0.00018   -0.00230
 88 Cu    0.00024   -0.00305   -0.00436
 89 Cu   -0.00183    0.00173   -0.00191
 90 Cu   -0.00132   -0.00002    0.04786
 91 Cu   -0.00050    0.00193    0.03958
 92 Cu    0.00142    0.00260    0.03870
 93 Cu    0.00027   -0.00071    0.04568
 94 Cu   -0.00671   -0.01789   -0.03557
 95 Cu    0.00104   -0.01088   -0.02773
 96 Cu   -0.00810   -0.00353   -0.04060
 97 Cu    0.00423    0.00359    0.00520
 98 Cu    0.00227   -0.00362    0.00404
 99 Cu   -0.00593   -0.00065    0.00344
100 Cu   -0.00443    0.00131   -0.00112
101 Cu   -0.00263   -0.00256    0.00256
102 Cu   -0.00198   -0.00292   -0.00206
103 Cu   -0.00108   -0.00233   -0.00057
104 Cu   -0.00042   -0.00042    0.04624
105 Cu   -0.00100    0.00313    0.03957
106 Cu   -0.00989   -0.00383   -0.04070
107 Cu   -0.00428    0.00555   -0.05666
108 Cu   -0.00202    0.00124    0.00446
109 Cu   -0.00386    0.00153    0.00313
110 Cu   -0.00140   -0.00353    0.00223
111 Cu   -0.00006    0.00079   -0.00133
112 Cu    0.00105    0.00153    0.04200
113 Cu    0.00202    0.00050    0.04413
114 Cu   -0.00395   -0.01488   -0.05769
115 Cu    0.01149   -0.00671   -0.05096
116 Cu    0.00640   -0.00942   -0.04008
117 Cu    0.00371    0.00219   -0.00386
118 Cu    0.00275   -0.00163   -0.00579
119 Cu   -0.00111    0.00188    0.00260
120 Cu   -0.00101   -0.00013    0.00607
121 Cu   -0.00014    0.00536    0.00729
122 H    -0.01751    0.02903   -0.00701
123 H    -0.00526    0.00559   -0.00021
124 H    -0.03057    0.00773    0.01333
125 H    -0.00360    0.00465    0.00210
126 H    -0.03472   -0.00479    0.03707
127 H    -0.02667   -0.03029    0.00595
128 H    -0.00938    0.02220    0.01064
129 H    -0.00801   -0.00714    0.00645
130 H    -0.02265    0.03199   -0.01452
131 H     0.00238   -0.00469    0.03070
132 H     0.01596    0.00085   -0.01167
133 H     0.06351   -0.01352   -0.01014
134 H     0.00220   -0.00335   -0.01050
135 H     0.03837    0.02542   -0.01062
136 H     0.00726    0.00237   -0.07450
137 H    -0.00351   -0.00462   -0.00510
138 H     0.02224   -0.03112    0.00449
139 O     0.03372   -0.08974    0.01194
140 O    -0.02813    0.00807   -0.02368
141 O    -0.05329   -0.04499    0.08555
142 O    -0.04531    0.01252   -0.04430
143 O    -0.02980    0.04501   -0.04199
144 O    -0.09336    0.00079    0.02602
145 O     0.04898   -0.01606   -0.01613
146 O    -0.04549    0.03093    0.00142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160551    1.468137   14.187807    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443037    3.690244   14.186322    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730308    1.471547   14.190990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016688    3.692618   14.191098    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294016    4.422622   16.304340    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013513    2.197953   16.304406    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722211    4.425333   16.275689    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437662    2.194169   16.300651    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728526    5.923558   14.194617    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017252    8.143789   14.193276    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295769    5.916673   14.190229    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583816    8.151268   14.181386    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581253    6.653963   16.250825    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293552    8.874708   16.299652    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010370    6.650851   16.301368    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299652    1.467842   14.189456    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585595    3.699793   14.191292    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154611    4.422651   16.278578    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585387    2.195477   16.272882    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160524    5.921296   14.188649    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442608    8.142056   14.188291    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722417    8.876723   16.275323    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436896    6.647835   16.303012    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152493    8.875014   16.279999    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330741    1.744092   19.680996    ( 0.0000,  0.0000,  0.0000)
  49 H      7.406280    2.648498   18.553944    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140240    2.385629   20.093876    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056932    4.589997   19.677273    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200093    4.537829   18.569406    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781056    4.008356   19.694142    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378812    4.883567   18.536816    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694842    1.454298   20.057869    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639083    3.176437   20.075606    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358835    6.176779   19.663317    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554382    6.952238   18.569730    ( 0.0000,  0.0000,  0.0000)
  59 H      6.804073    6.898902   19.997121    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061760    9.075696   19.661510    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214545    8.963009   18.570822    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802779    8.462704   19.706681    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368934    9.342615   18.537472    ( 0.0000,  0.0000,  0.0000)
  64 H      4.882973    5.975466   20.257697    ( 0.0000,  0.0000,  0.0000)
  65 H      4.813092    7.545992   20.280361    ( 0.0000,  0.0000,  0.0000)
  66 O      7.515266    2.571853   19.556651    ( 0.0000,  0.0000,  0.0000)
  67 O      4.065216    4.485476   19.571162    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332192    0.406807   19.549522    ( 0.0000,  0.0000,  0.0000)
  69 O      5.134970    2.326287   20.446582    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739837    6.981345   19.557210    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065760    9.012922   19.576075    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327894    4.848868   19.547922    ( 0.0000,  0.0000,  0.0000)
  73 O      5.336117    6.774496   20.646582    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875526    1.472978   14.180389    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156477    3.692995   14.190424    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444745    1.473466   14.193136    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732008    3.689556   14.193232    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010124    4.419478   16.316188    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728587    2.199192   16.315709    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443401    4.427456   16.268515    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153472    2.194350   16.298460    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446122    5.924138   14.191952    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730036    8.144597   14.196191    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010549    5.915764   14.198732    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292004    8.146807   14.189620    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296127    6.650676   16.286480    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007566    8.872609   16.323048    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728198    6.653664   16.315571    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010607    1.462684   14.197758    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293836    3.693931   14.189473    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867013    4.424784   16.288419    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296119    2.195790   16.287255    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877364    5.918727   14.188028    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158948    8.146475   14.183224    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440195    8.879649   16.281901    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156365    6.655205   16.286144    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866914    8.876452   16.262980    ( 0.0000,  0.0000,  0.0000)
 122 H      8.086616    1.730503   19.666150    ( 0.0000,  0.0000,  0.0000)
 123 H     15.038322    2.621136   18.568587    ( 0.0000,  0.0000,  0.0000)
 124 H     13.711926    2.394368   20.115131    ( 0.0000,  0.0000,  0.0000)
 125 H     10.632263    4.582541   19.715466    ( 0.0000,  0.0000,  0.0000)
 126 H     11.811626    4.480568   18.556549    ( 0.0000,  0.0000,  0.0000)
 127 H      8.631757    3.952562   19.851027    ( 0.0000,  0.0000,  0.0000)
 128 H     12.311243    1.472355   20.052278    ( 0.0000,  0.0000,  0.0000)
 129 H     12.222741    3.224720   20.038202    ( 0.0000,  0.0000,  0.0000)
 130 H      8.713098    5.559300   19.844893    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075035    7.075444   18.548458    ( 0.0000,  0.0000,  0.0000)
 132 H     13.855526    6.801919   20.067563    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728723    8.998409   19.642371    ( 0.0000,  0.0000,  0.0000)
 134 H     11.901419    8.911174   18.553718    ( 0.0000,  0.0000,  0.0000)
 135 H      8.547057    8.413498   19.658998    ( 0.0000,  0.0000,  0.0000)
 136 H      9.121785    9.356756   18.526786    ( 0.0000,  0.0000,  0.0000)
 137 H     12.396221    5.867787   20.068512    ( 0.0000,  0.0000,  0.0000)
 138 H     12.338175    7.572076   20.087007    ( 0.0000,  0.0000,  0.0000)
 139 O     15.169980    2.576289   19.575305    ( 0.0000,  0.0000,  0.0000)
 140 O     11.706998    4.484151   19.562899    ( 0.0000,  0.0000,  0.0000)
 141 O      9.098913    0.377841   19.541964    ( 0.0000,  0.0000,  0.0000)
 142 O     12.711566    2.347312   20.443511    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193725    7.017167   19.559095    ( 0.0000,  0.0000,  0.0000)
 144 O     11.753543    8.928790   19.558260    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249732    4.720436   20.047237    ( 0.0000,  0.0000,  0.0000)
 146 O     12.841220    6.728382   20.446215    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:46:35  -3.41   +inf  -537.204756    3             
iter:   2  00:47:32  -4.22  -3.02  -537.187993    3             
iter:   3  00:48:30  -4.93  -3.12  -537.172144    3             
iter:   4  00:49:27  -4.91  -3.35  -537.168709    3             
iter:   5  00:50:24  -5.23  -3.54  -537.167076    2             
iter:   6  00:51:22  -5.51  -3.68  -537.166710    3             
iter:   7  00:52:19  -5.98  -3.80  -537.166280    2             
iter:   8  00:53:16  -5.61  -3.95  -537.166075    2             
iter:   9  00:54:13  -6.13  -4.08  -537.165827    2             
iter:  10  00:55:11  -6.64  -4.35  -537.165834    2             
iter:  11  00:56:08  -6.86  -4.39  -537.165976    2             
iter:  12  00:57:05  -7.19  -4.42  -537.165898    2             
iter:  13  00:58:02  -7.25  -4.62  -537.165898    2             
iter:  14  00:59:00  -7.86  -4.73  -537.165891    2             

Converged after 14 iterations.

Dipole moment: (92.704951, -25.872909, 0.942121) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.096662
Potential:     +923.293296
External:        +0.000000
XC:            -249.694968
Entropy (-ST):   -1.071120
Local:          +21.868003
--------------------------
Free energy:   -537.701451
Extrapolated:  -537.165891

Fermi level: -1.94151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.03170    0.35567
  0   592     -2.01621    0.33926
  0   593     -1.91995    0.22316
  0   594     -1.90629    0.20643

  1   591     -2.08676    0.40519
  1   592     -2.02229    0.34582
  1   593     -2.00046    0.32162
  1   594     -1.98402    0.30235


No gap

Forces in eV/Ang:
  0 Cu   -0.00127   -0.00044    0.03349
  1 Cu    0.00131    0.00404    0.04373
  2 Cu    0.00216   -0.00037    0.04225
  3 Cu    0.00113    0.00126    0.04387
  4 Cu    0.00191   -0.00780   -0.05902
  5 Cu    0.00410   -0.01012   -0.04473
  6 Cu    0.00027   -0.00678   -0.04265
  7 Cu   -0.00667   -0.01269   -0.04114
  8 Cu    0.00197    0.00024    0.00078
  9 Cu    0.00324   -0.00094    0.00718
 10 Cu    0.00136    0.00364    0.01843
 11 Cu   -0.00280   -0.00570    0.01842
 12 Cu   -0.00328   -0.01185    0.00679
 13 Cu    0.00301    0.00872    0.00070
 14 Cu    0.00491   -0.00730    0.00654
 15 Cu    0.00723    0.00173    0.00098
 16 Cu   -0.00104    0.00037    0.04300
 17 Cu   -0.00161    0.00115    0.03328
 18 Cu    0.00248    0.00011    0.03486
 19 Cu    0.00042   -0.00048    0.03810
 20 Cu   -0.01051   -0.01463   -0.05597
 21 Cu   -0.01148   -0.00892   -0.03907
 22 Cu   -0.00305   -0.00273   -0.04564
 23 Cu   -0.00034    0.00084   -0.00596
 24 Cu   -0.00386    0.00537    0.00489
 25 Cu   -0.00583    0.00110   -0.00191
 26 Cu   -0.00749    0.00258   -0.00422
 27 Cu    0.00133   -0.00566    0.01961
 28 Cu   -0.00013    0.00781    0.01135
 29 Cu   -0.00020   -0.00471    0.01451
 30 Cu    0.00130    0.00008    0.04247
 31 Cu   -0.00028    0.00192    0.03427
 32 Cu   -0.00856   -0.00011   -0.07289
 33 Cu   -0.00837   -0.00713   -0.06093
 34 Cu   -0.00757   -0.00341    0.01468
 35 Cu   -0.00653   -0.00658    0.00791
 36 Cu   -0.00356    0.00215    0.00017
 37 Cu   -0.00075    0.00748    0.00542
 38 Cu    0.00004    0.00125    0.04217
 39 Cu    0.00082    0.00234    0.04439
 40 Cu   -0.00851   -0.00614   -0.05679
 41 Cu    0.00245   -0.00881   -0.04684
 42 Cu    0.00485   -0.00700   -0.04330
 43 Cu   -0.00070   -0.00356   -0.00603
 44 Cu    0.00217    0.00269   -0.00194
 45 Cu    0.00228    0.00461    0.00902
 46 Cu    0.00293   -0.00388    0.00996
 47 Cu    0.00195   -0.00269   -0.00013
 48 H     0.04052   -0.06914    0.01862
 49 H     0.00836   -0.00226   -0.05848
 50 H    -0.10399    0.00433    0.01529
 51 H     0.18719   -0.04300   -0.01878
 52 H     0.00527   -0.02654    0.03668
 53 H    -0.00401   -0.01806   -0.00037
 54 H     0.01061   -0.00068   -0.12906
 55 H    -0.00341    0.05007    0.01258
 56 H    -0.06245    0.03821   -0.06130
 57 H    -0.00827    0.01699    0.01102
 58 H    -0.00520   -0.02174    0.06623
 59 H    -0.05572    0.00331   -0.00405
 60 H    -0.16127   -0.00712    0.00987
 61 H    -0.04401   -0.00843    0.22685
 62 H     0.03340    0.06635   -0.01626
 63 H    -0.00209    0.01044   -0.09618
 64 H    -0.02907   -0.09097    0.01045
 65 H     0.01645    0.00232    0.03656
 66 O    -0.00158   -0.00084    0.09123
 67 O    -0.22342    0.03459   -0.00684
 68 O    -0.04218   -0.07801    0.12061
 69 O     0.17560   -0.14100    0.03294
 70 O     0.00063   -0.02800    0.00381
 71 O     0.22703   -0.02160   -0.24750
 72 O    -0.00213    0.01334    0.13320
 73 O     0.10951    0.06704   -0.05336
 74 Cu   -0.00028    0.00119    0.03728
 75 Cu    0.00122    0.00261    0.04438
 76 Cu    0.00195    0.00190    0.04075
 77 Cu    0.00047    0.00013    0.04138
 78 Cu    0.00032   -0.00309   -0.04220
 79 Cu    0.01376   -0.00547   -0.06284
 80 Cu   -0.00345   -0.02091   -0.04384
 81 Cu   -0.00021   -0.01103   -0.03174
 82 Cu   -0.00122   -0.00613    0.01496
 83 Cu    0.00180   -0.00019    0.01724
 84 Cu    0.00480   -0.00647    0.01122
 85 Cu    0.00802    0.00211    0.00847
 86 Cu   -0.00391    0.00353    0.00333
 87 Cu   -0.00977    0.00228   -0.00061
 88 Cu    0.00331   -0.00967   -0.00111
 89 Cu   -0.00004    0.00567    0.00273
 90 Cu   -0.00098   -0.00040    0.04521
 91 Cu   -0.00043    0.00177    0.03686
 92 Cu    0.00189    0.00223    0.03592
 93 Cu    0.00088   -0.00105    0.04319
 94 Cu   -0.00781   -0.01937   -0.03755
 95 Cu    0.00096   -0.01091   -0.02819
 96 Cu   -0.00956   -0.00340   -0.04028
 97 Cu    0.00974    0.00579    0.00844
 98 Cu    0.00642   -0.00146    0.00887
 99 Cu   -0.00297   -0.00076    0.00019
100 Cu   -0.00150    0.00128    0.00514
101 Cu   -0.00521   -0.00555    0.00338
102 Cu   -0.00327   -0.00409    0.00048
103 Cu   -0.00351   -0.00510    0.00181
104 Cu    0.00008   -0.00007    0.04353
105 Cu   -0.00105    0.00321    0.03635
106 Cu   -0.00986   -0.00369   -0.04434
107 Cu   -0.00398    0.00591   -0.06345
108 Cu   -0.00234    0.00237    0.01146
109 Cu   -0.00370    0.00213    0.00470
110 Cu   -0.00090   -0.00510    0.01121
111 Cu   -0.00121    0.00522   -0.00185
112 Cu    0.00148    0.00119    0.03916
113 Cu    0.00248    0.00009    0.04177
114 Cu   -0.00252   -0.01498   -0.06380
115 Cu    0.01050   -0.00798   -0.05301
116 Cu    0.00846   -0.01028   -0.04642
117 Cu   -0.00190    0.00623    0.00466
118 Cu    0.00713    0.00046   -0.00410
119 Cu   -0.00330    0.00169    0.00533
120 Cu    0.00269    0.00125    0.01029
121 Cu    0.00233    0.01203    0.01985
122 H     0.00832   -0.00660   -0.01782
123 H    -0.00428    0.00583    0.00767
124 H    -0.06404    0.00582    0.04238
125 H     0.05474    0.00433    0.01379
126 H     0.01457   -0.00177   -0.04007
127 H     0.10637    0.09628    0.03085
128 H     0.00310    0.07981    0.04016
129 H    -0.04891    0.06025   -0.01926
130 H     0.11286   -0.09743   -0.00169
131 H    -0.00680    0.01219   -0.01583
132 H    -0.12163   -0.01058    0.04736
133 H    -0.06518    0.00092   -0.00291
134 H     0.00501    0.00133   -0.09782
135 H     0.06716    0.05931    0.01557
136 H     0.00679    0.00077    0.12601
137 H    -0.05971   -0.05602   -0.04386
138 H    -0.02380   -0.03406   -0.00318
139 O    -0.09297    0.08474   -0.01856
140 O    -0.12350    0.00823    0.01518
141 O    -0.07699   -0.03687   -0.15560
142 O     0.03682   -0.13509   -0.08459
143 O    -0.01569   -0.04367    0.02594
144 O     0.06208   -0.00469    0.10377
145 O    -0.24908   -0.01343   -0.08087
146 O     0.23543    0.09624   -0.02368

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161158    1.468271   14.188066    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443730    3.690510   14.187467    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730395    1.471566   14.192616    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016359    3.692634   14.192880    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294005    4.422208   16.306358    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014075    2.198698   16.305438    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722665    4.425099   16.278215    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438136    2.194707   16.301470    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728595    5.923453   14.195595    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016496    8.143915   14.194812    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295272    5.916984   14.192189    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583178    8.150832   14.182984    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581410    6.653691   16.253664    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294006    8.875451   16.300918    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010616    6.650464   16.303791    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299294    1.467458   14.190823    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585063    3.699519   14.192453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154753    4.423102   16.279259    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585779    2.196160   16.273786    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161047    5.921414   14.188848    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443119    8.142231   14.189148    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722809    8.877137   16.277488    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437102    6.647505   16.304435    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152877    8.875055   16.280578    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331970    1.740253   19.680038    ( 0.0000,  0.0000,  0.0000)
  49 H      7.406664    2.651298   18.553584    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139844    2.390480   20.095983    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056398    4.585786   19.679393    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202900    4.539121   18.578153    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780281    4.006495   19.694495    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379047    4.883056   18.536337    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695581    1.460395   20.063593    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639498    3.179750   20.082958    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358135    6.178064   19.667003    ( 0.0000,  0.0000,  0.0000)
  58 H      7.549651    6.956399   18.579066    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801382    6.899383   20.003278    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061669    9.082913   19.662107    ( 0.0000,  0.0000,  0.0000)
  61 H      4.220124    8.969262   18.579387    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803383    8.463574   19.708933    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368985    9.340924   18.536737    ( 0.0000,  0.0000,  0.0000)
  64 H      4.879976    5.977115   20.267055    ( 0.0000,  0.0000,  0.0000)
  65 H      4.818294    7.553038   20.288876    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514455    2.575419   19.557894    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061307    4.490639   19.579147    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331759    0.406385   19.550580    ( 0.0000,  0.0000,  0.0000)
  69 O      5.139307    2.328092   20.453566    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738288    6.983535   19.564411    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069997    9.023119   19.579428    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325550    4.848894   19.550205    ( 0.0000,  0.0000,  0.0000)
  73 O      5.342580    6.777345   20.645602    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875233    1.472378   14.181650    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156442    3.693317   14.191552    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445303    1.473191   14.193586    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732928    3.689686   14.193234    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010336    4.419577   16.317275    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728525    2.199142   16.315572    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444380    4.426919   16.268399    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153724    2.194673   16.298414    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446999    5.924562   14.192132    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731196    8.144907   14.196927    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.011538    5.915902   14.198411    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292929    8.146951   14.190513    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296355    6.650470   16.287156    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008036    8.872332   16.323701    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728488    6.653171   16.315711    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011127    1.462904   14.198531    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294448    3.694251   14.189708    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867131    4.424891   16.290167    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296642    2.196424   16.287116    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876620    5.919268   14.189656    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159596    8.146772   14.183372    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440269    8.879641   16.281927    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157112    6.655656   16.286257    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867491    8.877219   16.264008    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087411    1.734438   19.666426    ( 0.0000,  0.0000,  0.0000)
 123 H     15.039026    2.621273   18.566629    ( 0.0000,  0.0000,  0.0000)
 124 H     13.725706    2.391885   20.112055    ( 0.0000,  0.0000,  0.0000)
 125 H     10.645190    4.582732   19.707545    ( 0.0000,  0.0000,  0.0000)
 126 H     11.830342    4.483893   18.551044    ( 0.0000,  0.0000,  0.0000)
 127 H      8.634195    3.958263   19.843257    ( 0.0000,  0.0000,  0.0000)
 128 H     12.320480    1.471614   20.053216    ( 0.0000,  0.0000,  0.0000)
 129 H     12.234197    3.221003   20.038655    ( 0.0000,  0.0000,  0.0000)
 130 H      8.720536    5.560792   19.837895    ( 0.0000,  0.0000,  0.0000)
 131 H     15.076617    7.077589   18.550414    ( 0.0000,  0.0000,  0.0000)
 132 H     13.850994    6.803244   20.070332    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728819    9.004005   19.644310    ( 0.0000,  0.0000,  0.0000)
 134 H     11.901396    8.913437   18.552538    ( 0.0000,  0.0000,  0.0000)
 135 H      8.551476    8.420053   19.666666    ( 0.0000,  0.0000,  0.0000)
 136 H      9.121308    9.359659   18.530705    ( 0.0000,  0.0000,  0.0000)
 137 H     12.396507    5.867552   20.066112    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335585    7.572656   20.086853    ( 0.0000,  0.0000,  0.0000)
 139 O     15.169793    2.576589   19.573609    ( 0.0000,  0.0000,  0.0000)
 140 O     11.715222    4.485896   19.558313    ( 0.0000,  0.0000,  0.0000)
 141 O      9.101419    0.383315   19.541724    ( 0.0000,  0.0000,  0.0000)
 142 O     12.724897    2.343823   20.441686    ( 0.0000,  0.0000,  0.0000)
 143 O     15.194072    7.017052   19.561693    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756516    8.929407   19.559588    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248693    4.722662   20.043805    ( 0.0000,  0.0000,  0.0000)
 146 O     12.843068    6.729775   20.445593    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:00:35  -3.69   +inf  -537.193150    3             
iter:   2  01:01:33  -4.48  -3.15  -537.182305    3             
iter:   3  01:02:30  -5.22  -3.25  -537.175236    3             
iter:   4  01:03:28  -5.21  -3.51  -537.173474    3             
iter:   5  01:04:25  -5.51  -3.67  -537.172186    2             
iter:   6  01:05:22  -5.81  -3.82  -537.171815    2             
iter:   7  01:06:20  -6.31  -3.95  -537.171788    2             
iter:   8  01:07:17  -5.96  -4.10  -537.172068    2             
iter:   9  01:08:15  -6.56  -4.25  -537.171864    2             
iter:  10  01:09:12  -6.76  -4.44  -537.171776    2             
iter:  11  01:10:09  -7.37  -4.59  -537.171755    2             
iter:  12  01:11:07  -7.24  -4.64  -537.171678    2             
iter:  13  01:12:04  -7.16  -4.55  -537.171712    2             
iter:  14  01:13:02  -8.32  -4.89  -537.171721    2             

Converged after 14 iterations.

Dipole moment: (92.615059, -26.616251, 0.947349) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.227023
Potential:     +923.413302
External:        +0.000000
XC:            -249.697213
Entropy (-ST):   -1.071300
Local:          +21.874862
--------------------------
Free energy:   -537.707372
Extrapolated:  -537.171721

Fermi level: -1.93945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02952    0.35555
  0   592     -2.01424    0.33936
  0   593     -1.91847    0.22387
  0   594     -1.90358    0.20563

  1   591     -2.08471    0.40520
  1   592     -2.02017    0.34576
  1   593     -1.99788    0.32102
  1   594     -1.98238    0.30286


No gap

Forces in eV/Ang:
  0 Cu   -0.00061   -0.00091    0.03541
  1 Cu    0.00202    0.00387    0.04518
  2 Cu    0.00273   -0.00062    0.04457
  3 Cu    0.00173    0.00110    0.04587
  4 Cu    0.00291   -0.00813   -0.05473
  5 Cu    0.00579   -0.01055   -0.04210
  6 Cu   -0.00033   -0.00706   -0.03812
  7 Cu   -0.00658   -0.01326   -0.03702
  8 Cu    0.00138    0.00099   -0.00027
  9 Cu    0.00157   -0.00119    0.00442
 10 Cu    0.00209    0.00420    0.01191
 11 Cu   -0.00004   -0.00524    0.01138
 12 Cu   -0.00227   -0.00810   -0.00107
 13 Cu   -0.00119    0.00503   -0.00253
 14 Cu    0.00266   -0.00499    0.00228
 15 Cu    0.00579    0.00042   -0.00171
 16 Cu   -0.00079    0.00074    0.04474
 17 Cu   -0.00183    0.00138    0.03490
 18 Cu    0.00325    0.00057    0.03694
 19 Cu    0.00097   -0.00035    0.03981
 20 Cu   -0.01099   -0.01462   -0.05086
 21 Cu   -0.01039   -0.00865   -0.03442
 22 Cu   -0.00368   -0.00184   -0.04047
 23 Cu    0.00011    0.00056   -0.00574
 24 Cu   -0.00022    0.00396    0.00025
 25 Cu   -0.00411   -0.00159   -0.00785
 26 Cu   -0.00385    0.00426   -0.01012
 27 Cu    0.00182   -0.00450    0.01154
 28 Cu   -0.00278    0.00520    0.00584
 29 Cu   -0.00204   -0.00287    0.00522
 30 Cu    0.00160   -0.00033    0.04407
 31 Cu   -0.00051    0.00172    0.03591
 32 Cu   -0.00900   -0.00112   -0.06818
 33 Cu   -0.00715   -0.00635   -0.05862
 34 Cu   -0.00580   -0.00093    0.00774
 35 Cu   -0.00507   -0.00466    0.00340
 36 Cu   -0.00178    0.00118   -0.00208
 37 Cu    0.00021    0.00582   -0.00168
 38 Cu    0.00054    0.00156    0.04438
 39 Cu    0.00167    0.00244    0.04660
 40 Cu   -0.00771   -0.00582   -0.05440
 41 Cu    0.00333   -0.00902   -0.04413
 42 Cu    0.00579   -0.00699   -0.04135
 43 Cu   -0.00057   -0.00317   -0.00476
 44 Cu    0.00128    0.00134   -0.00357
 45 Cu    0.00086    0.00427    0.00248
 46 Cu    0.00203   -0.00276    0.00248
 47 Cu    0.00151   -0.00166   -0.00089
 48 H    -0.02293    0.03072    0.00065
 49 H     0.00694   -0.00288   -0.00838
 50 H    -0.03622   -0.00999   -0.00021
 51 H     0.01831   -0.01053    0.00088
 52 H    -0.00261   -0.01691    0.03718
 53 H     0.00173    0.00694   -0.00280
 54 H     0.00055    0.00063   -0.02957
 55 H     0.00037    0.00148   -0.00349
 56 H    -0.01875   -0.01391   -0.01650
 57 H     0.01242   -0.01752    0.00324
 58 H    -0.00073   -0.01547    0.02099
 59 H    -0.03912    0.00064    0.00510
 60 H    -0.02513   -0.01580    0.00504
 61 H    -0.01386   -0.01140    0.07325
 62 H     0.00144    0.00925   -0.00711
 63 H    -0.00601    0.00573   -0.04720
 64 H    -0.01062   -0.02641    0.01480
 65 H     0.02247   -0.03544    0.02912
 66 O     0.01636   -0.03742    0.02315
 67 O    -0.02512   -0.01745   -0.03622
 68 O    -0.00372   -0.01137    0.05717
 69 O     0.04582   -0.00047    0.00101
 70 O     0.02455   -0.00756    0.01375
 71 O     0.02540   -0.01592   -0.07787
 72 O     0.00748   -0.01809    0.03210
 73 O     0.02490    0.04248   -0.04569
 74 Cu   -0.00100    0.00089    0.03919
 75 Cu    0.00067    0.00250    0.04663
 76 Cu    0.00139    0.00142    0.04243
 77 Cu   -0.00026   -0.00003    0.04309
 78 Cu   -0.00040   -0.00260   -0.03916
 79 Cu    0.01295   -0.00499   -0.06047
 80 Cu   -0.00279   -0.02095   -0.04259
 81 Cu    0.00003   -0.01125   -0.02936
 82 Cu    0.00032   -0.00323    0.00681
 83 Cu    0.00155   -0.00122    0.01003
 84 Cu    0.00207   -0.00357    0.00718
 85 Cu    0.00465    0.00180    0.00538
 86 Cu   -0.00270    0.00282    0.00121
 87 Cu   -0.00409    0.00080   -0.00100
 88 Cu    0.00203   -0.00506   -0.00407
 89 Cu   -0.00039    0.00326   -0.00330
 90 Cu   -0.00117   -0.00006    0.04771
 91 Cu   -0.00026    0.00187    0.03933
 92 Cu    0.00119    0.00260    0.03801
 93 Cu    0.00031   -0.00087    0.04556
 94 Cu   -0.00715   -0.01874   -0.03575
 95 Cu    0.00107   -0.01056   -0.02751
 96 Cu   -0.00880   -0.00325   -0.04036
 97 Cu    0.00566    0.00476    0.00496
 98 Cu    0.00287   -0.00302    0.00528
 99 Cu   -0.00505   -0.00042    0.00167
100 Cu   -0.00360    0.00091    0.00095
101 Cu   -0.00489   -0.00389    0.00126
102 Cu   -0.00267   -0.00247   -0.00073
103 Cu    0.00010   -0.00364   -0.00060
104 Cu   -0.00016   -0.00033    0.04561
105 Cu   -0.00082    0.00312    0.03874
106 Cu   -0.00984   -0.00404   -0.04168
107 Cu   -0.00441    0.00556   -0.05884
108 Cu   -0.00244    0.00132    0.00655
109 Cu   -0.00367    0.00189    0.00354
110 Cu   -0.00159   -0.00429    0.00235
111 Cu   -0.00250    0.00257   -0.00143
112 Cu    0.00086    0.00155    0.04078
113 Cu    0.00169    0.00035    0.04359
114 Cu   -0.00358   -0.01496   -0.05983
115 Cu    0.01120   -0.00735   -0.05112
116 Cu    0.00711   -0.00920   -0.04194
117 Cu    0.00218    0.00364   -0.00195
118 Cu    0.00419   -0.00092   -0.00552
119 Cu    0.00060    0.00266   -0.00049
120 Cu    0.00120   -0.00110    0.00389
121 Cu    0.00125    0.00807    0.00777
122 H    -0.01082    0.02109   -0.01043
123 H    -0.00404    0.00614    0.00104
124 H    -0.03657    0.00595    0.02168
125 H     0.01709    0.00348    0.00261
126 H    -0.01295   -0.00340    0.01431
127 H     0.01092    0.00597    0.01171
128 H    -0.00159    0.03797    0.01909
129 H    -0.01639    0.01067   -0.00078
130 H     0.01747   -0.00176   -0.01228
131 H     0.00078    0.00086    0.01819
132 H    -0.02317   -0.00202    0.00556
133 H     0.02991   -0.00761   -0.00864
134 H     0.00299   -0.00164   -0.03445
135 H     0.04798    0.03625   -0.00088
136 H     0.00702    0.00333   -0.01863
137 H    -0.01792   -0.01626   -0.01514
138 H     0.00849   -0.03262    0.00195
139 O     0.00283   -0.04032    0.00211
140 O    -0.04881   -0.00591   -0.01459
141 O    -0.05847   -0.03762    0.01180
142 O    -0.01225   -0.02895   -0.04866
143 O    -0.03144    0.01556   -0.01520
144 O    -0.04662   -0.00550    0.04316
145 O    -0.02135   -0.02037   -0.01619
146 O     0.02493    0.04365   -0.00056

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161279    1.468729   14.187950    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443802    3.690644   14.187433    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730847    1.472338   14.193279    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016783    3.692383   14.193347    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294059    4.422042   16.305813    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014048    2.199326   16.305324    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722893    4.425372   16.277606    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438730    2.195027   16.301139    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728952    5.923887   14.194773    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017178    8.144381   14.194434    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295243    5.916868   14.190415    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583191    8.151831   14.181276    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581720    6.653859   16.253543    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293601    8.876181   16.301473    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010495    6.650964   16.304023    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298978    1.467777   14.190934    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584942    3.699544   14.192350    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154707    4.423604   16.278835    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585850    2.196843   16.273324    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161069    5.921485   14.188344    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443326    8.142580   14.188439    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722943    8.877850   16.276847    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437598    6.648001   16.304334    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153116    8.875542   16.280459    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331024    1.742771   19.680823    ( 0.0000,  0.0000,  0.0000)
  49 H      7.407880    2.650479   18.552761    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138518    2.387557   20.093218    ( 0.0000,  0.0000,  0.0000)
  51 H      3.060026    4.590077   19.679072    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203827    4.543530   18.576414    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781475    4.007556   19.694409    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380065    4.883062   18.535357    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696076    1.459397   20.061505    ( 0.0000,  0.0000,  0.0000)
  56 H      4.638743    3.178018   20.077874    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358207    6.177089   19.664851    ( 0.0000,  0.0000,  0.0000)
  58 H      7.558240    6.948117   18.577509    ( 0.0000,  0.0000,  0.0000)
  59 H      6.803971    6.899946   19.999613    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060653    9.075360   19.662455    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218413    8.961608   18.579067    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804028    8.464132   19.707442    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369620    9.342719   18.536900    ( 0.0000,  0.0000,  0.0000)
  64 H      4.884712    5.976316   20.265056    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822821    7.550385   20.286573    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514244    2.571454   19.559566    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060395    4.489943   19.576535    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332859    0.404511   19.552590    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138895    2.327149   20.448523    ( 0.0000,  0.0000,  0.0000)
  70 O      7.744233    6.980104   19.563583    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069973    9.014812   19.576251    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328672    4.847543   19.550610    ( 0.0000,  0.0000,  0.0000)
  73 O      5.349532    6.776840   20.641987    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875474    1.472610   14.181588    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156425    3.693347   14.192101    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445212    1.473351   14.194013    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732965    3.690203   14.193688    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009934    4.420386   16.317121    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728233    2.199870   16.316043    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444120    4.427163   16.267938    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153803    2.195436   16.298618    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446949    5.925242   14.192762    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730880    8.144718   14.197078    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010502    5.916248   14.198825    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292344    8.147445   14.190098    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295798    6.650761   16.286874    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007460    8.872890   16.323424    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728352    6.653612   16.316067    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010726    1.463333   14.198741    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293962    3.694790   14.189966    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867133    4.424761   16.290531    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296142    2.196976   16.286986    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877333    5.919538   14.189018    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159502    8.146731   14.182827    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440577    8.880507   16.282196    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157157    6.655840   16.287207    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867638    8.878280   16.264704    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087072    1.731665   19.665012    ( 0.0000,  0.0000,  0.0000)
 123 H     15.037167    2.621418   18.569194    ( 0.0000,  0.0000,  0.0000)
 124 H     13.712830    2.393016   20.117318    ( 0.0000,  0.0000,  0.0000)
 125 H     10.637935    4.580648   19.715375    ( 0.0000,  0.0000,  0.0000)
 126 H     11.815804    4.481363   18.554415    ( 0.0000,  0.0000,  0.0000)
 127 H      8.631823    3.951374   19.855598    ( 0.0000,  0.0000,  0.0000)
 128 H     12.312323    1.473231   20.052803    ( 0.0000,  0.0000,  0.0000)
 129 H     12.224386    3.224751   20.035998    ( 0.0000,  0.0000,  0.0000)
 130 H      8.720987    5.556536   19.849860    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075798    7.077188   18.549829    ( 0.0000,  0.0000,  0.0000)
 132 H     13.853592    6.803502   20.068500    ( 0.0000,  0.0000,  0.0000)
 133 H     10.729069    9.000601   19.641660    ( 0.0000,  0.0000,  0.0000)
 134 H     11.902805    8.911395   18.551948    ( 0.0000,  0.0000,  0.0000)
 135 H      8.554693    8.416034   19.662071    ( 0.0000,  0.0000,  0.0000)
 136 H      9.124437    9.359470   18.529371    ( 0.0000,  0.0000,  0.0000)
 137 H     12.395888    5.867665   20.066706    ( 0.0000,  0.0000,  0.0000)
 138 H     12.337484    7.571232   20.085912    ( 0.0000,  0.0000,  0.0000)
 139 O     15.168122    2.575911   19.574500    ( 0.0000,  0.0000,  0.0000)
 140 O     11.706864    4.483002   19.561802    ( 0.0000,  0.0000,  0.0000)
 141 O      9.098392    0.381973   19.539302    ( 0.0000,  0.0000,  0.0000)
 142 O     12.712351    2.345731   20.440433    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193090    7.015222   19.561017    ( 0.0000,  0.0000,  0.0000)
 144 O     11.755059    8.928041   19.559705    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248483    4.716137   20.053016    ( 0.0000,  0.0000,  0.0000)
 146 O     12.845001    6.730549   20.447351    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:14:37  -3.96   +inf  -537.180902    3             
iter:   2  01:15:34  -5.00  -3.38  -537.177686    3             
iter:   3  01:16:32  -5.66  -3.48  -537.176172    3             
iter:   4  01:17:29  -5.00  -3.60  -537.174418    3             
iter:   5  01:18:26  -5.97  -3.75  -537.173656    2             
iter:   6  01:19:23  -5.72  -3.85  -537.173313    3             
iter:   7  01:20:21  -6.31  -4.07  -537.173441    2             
iter:   8  01:21:18  -6.27  -4.21  -537.173398    2             
iter:   9  01:22:15  -6.89  -4.41  -537.173469    2             
iter:  10  01:23:13  -7.36  -4.38  -537.173366    2             
iter:  11  01:24:10  -7.37  -4.58  -537.173329    2             
iter:  12  01:25:07  -7.17  -4.64  -537.173284    2             
iter:  13  01:26:04  -8.36  -4.83  -537.173285    2             

Converged after 13 iterations.

Dipole moment: (92.668034, -26.061956, 0.949968) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.515889
Potential:     +922.864056
External:        +0.000000
XC:            -249.861905
Entropy (-ST):   -1.071304
Local:          +21.876105
--------------------------
Free energy:   -537.708937
Extrapolated:  -537.173285

Fermi level: -1.93831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02840    0.35556
  0   592     -2.01318    0.33945
  0   593     -1.91734    0.22388
  0   594     -1.90242    0.20561

  1   591     -2.08352    0.40516
  1   592     -2.01895    0.34566
  1   593     -1.99691    0.32122
  1   594     -1.98135    0.30298


No gap

Forces in eV/Ang:
  0 Cu   -0.00163   -0.00103    0.03583
  1 Cu    0.00138    0.00405    0.04646
  2 Cu    0.00176   -0.00065    0.04332
  3 Cu    0.00054    0.00111    0.04538
  4 Cu    0.00377   -0.00802   -0.05250
  5 Cu    0.00702   -0.00925   -0.04103
  6 Cu   -0.00053   -0.00669   -0.03621
  7 Cu   -0.00708   -0.01246   -0.03505
  8 Cu    0.00048    0.00002    0.00112
  9 Cu    0.00185   -0.00022    0.00289
 10 Cu   -0.00012    0.00040    0.00556
 11 Cu   -0.00236   -0.00166    0.00495
 12 Cu   -0.00364   -0.00389    0.00166
 13 Cu    0.00051    0.00363    0.00088
 14 Cu    0.00203   -0.00275    0.00391
 15 Cu    0.00146    0.00082    0.00180
 16 Cu   -0.00077    0.00103    0.04631
 17 Cu   -0.00146    0.00118    0.03642
 18 Cu    0.00233    0.00071    0.03730
 19 Cu    0.00053   -0.00045    0.04105
 20 Cu   -0.01159   -0.01455   -0.05347
 21 Cu   -0.01083   -0.01047   -0.03550
 22 Cu   -0.00246   -0.00264   -0.04118
 23 Cu   -0.00019   -0.00030   -0.00268
 24 Cu   -0.00334    0.00264    0.00244
 25 Cu   -0.00133    0.00129    0.00219
 26 Cu   -0.00332   -0.00084    0.00266
 27 Cu   -0.00113   -0.00103    0.00338
 28 Cu    0.00028    0.00310    0.00207
 29 Cu   -0.00084   -0.00374    0.00327
 30 Cu    0.00154   -0.00054    0.04562
 31 Cu   -0.00004    0.00192    0.03729
 32 Cu   -0.00934    0.00117   -0.06881
 33 Cu   -0.00726   -0.00594   -0.05847
 34 Cu   -0.00296   -0.00160    0.00593
 35 Cu   -0.00188   -0.00244    0.00106
 36 Cu   -0.00129    0.00121    0.00217
 37 Cu   -0.00166    0.00329    0.00403
 38 Cu   -0.00022    0.00150    0.04307
 39 Cu    0.00062    0.00249    0.04607
 40 Cu   -0.00788   -0.00525   -0.05602
 41 Cu    0.00438   -0.00838   -0.04485
 42 Cu    0.00640   -0.00741   -0.04239
 43 Cu   -0.00135   -0.00030   -0.00190
 44 Cu    0.00097    0.00180    0.00014
 45 Cu   -0.00015    0.00123   -0.00035
 46 Cu    0.00085   -0.00259    0.00347
 47 Cu    0.00031   -0.00165    0.00197
 48 H    -0.00179   -0.01130    0.00979
 49 H     0.01760   -0.00537    0.07504
 50 H     0.01042   -0.00469   -0.01484
 51 H    -0.11204   -0.01002    0.00442
 52 H    -0.01019   -0.01963    0.02438
 53 H    -0.01250   -0.02482    0.00376
 54 H     0.00283   -0.00466    0.01398
 55 H    -0.01018   -0.01780   -0.01601
 56 H    -0.02548   -0.00215   -0.02347
 57 H     0.01641   -0.02677    0.01082
 58 H     0.00919   -0.01780    0.03104
 59 H    -0.00277   -0.00348   -0.00505
 60 H     0.01800   -0.01945   -0.00822
 61 H    -0.00345   -0.01861   -0.02826
 62 H    -0.03679   -0.05390    0.01026
 63 H    -0.00599    0.00333    0.01818
 64 H     0.01206   -0.01557    0.02766
 65 H     0.00736    0.00304    0.01695
 66 O    -0.01717    0.03700   -0.08005
 67 O     0.14030   -0.02982   -0.02214
 68 O     0.04065    0.06539   -0.03360
 69 O     0.00514   -0.00508    0.06277
 70 O    -0.03812   -0.00168    0.01695
 71 O    -0.02468    0.01506    0.05279
 72 O    -0.00503    0.03551   -0.02503
 73 O    -0.01818   -0.01586   -0.01454
 74 Cu   -0.00003    0.00079    0.03867
 75 Cu    0.00149    0.00250    0.04519
 76 Cu    0.00213    0.00128    0.04335
 77 Cu    0.00072    0.00010    0.04322
 78 Cu   -0.00079   -0.00213   -0.03705
 79 Cu    0.01315   -0.00439   -0.06027
 80 Cu   -0.00324   -0.02086   -0.04253
 81 Cu   -0.00023   -0.01117   -0.02881
 82 Cu   -0.00122   -0.00253    0.00653
 83 Cu    0.00113    0.00077    0.00557
 84 Cu    0.00264   -0.00286    0.00483
 85 Cu    0.00190    0.00014    0.00372
 86 Cu   -0.00287    0.00060    0.00256
 87 Cu   -0.00497    0.00158    0.00033
 88 Cu    0.00291   -0.00456    0.00224
 89 Cu    0.00137    0.00226    0.00069
 90 Cu   -0.00104   -0.00024    0.04579
 91 Cu   -0.00059    0.00206    0.03763
 92 Cu    0.00205    0.00268    0.03750
 93 Cu    0.00086   -0.00087    0.04425
 94 Cu   -0.00788   -0.01888   -0.03683
 95 Cu   -0.00015   -0.01028   -0.02686
 96 Cu   -0.00991   -0.00292   -0.04046
 97 Cu    0.00404    0.00080    0.00254
 98 Cu    0.00301    0.00025    0.00441
 99 Cu   -0.00007   -0.00039   -0.00007
100 Cu    0.00009   -0.00034    0.00437
101 Cu   -0.00113   -0.00196    0.00100
102 Cu   -0.00028   -0.00257    0.00144
103 Cu   -0.00257   -0.00276    0.00155
104 Cu    0.00018   -0.00031    0.04401
105 Cu   -0.00126    0.00295    0.03699
106 Cu   -0.01006   -0.00319   -0.04253
107 Cu   -0.00417    0.00637   -0.05695
108 Cu   -0.00157    0.00071    0.00644
109 Cu   -0.00166    0.00038    0.00274
110 Cu    0.00059   -0.00104    0.00229
111 Cu    0.00070    0.00148   -0.00196
112 Cu    0.00155    0.00174    0.04172
113 Cu    0.00258    0.00020    0.04392
114 Cu   -0.00330   -0.01571   -0.06212
115 Cu    0.01129   -0.00800   -0.05184
116 Cu    0.00798   -0.00990   -0.04057
117 Cu   -0.00274    0.00217    0.00286
118 Cu    0.00377    0.00069    0.00056
119 Cu   -0.00290    0.00006    0.00459
120 Cu    0.00138    0.00099    0.00221
121 Cu    0.00089    0.00332    0.00088
122 H     0.01219   -0.02808   -0.00005
123 H    -0.01241    0.00550   -0.03792
124 H    -0.02883    0.00180    0.01312
125 H    -0.02917   -0.00175    0.01725
126 H    -0.00556   -0.00151   -0.00405
127 H     0.02722    0.03169    0.00800
128 H    -0.02653   -0.00131   -0.00267
129 H    -0.04497    0.03876   -0.01189
130 H     0.02508   -0.03382   -0.01585
131 H    -0.00064    0.00108    0.01363
132 H    -0.03169   -0.01047    0.01588
133 H    -0.02038   -0.00250    0.00089
134 H    -0.00417    0.00119   -0.00126
135 H     0.01345    0.00979   -0.00033
136 H    -0.00298    0.00299   -0.04470
137 H     0.01689    0.03718    0.01772
138 H    -0.00125   -0.01425    0.00922
139 O    -0.03322    0.01780    0.05022
140 O     0.00661    0.03617   -0.01858
141 O    -0.01189   -0.00692    0.04366
142 O     0.02011   -0.01435   -0.00097
143 O    -0.02285    0.02673   -0.01922
144 O     0.01760   -0.00385   -0.00638
145 O    -0.07796   -0.01221   -0.06944
146 O     0.00540   -0.04648   -0.05912

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161495    1.469256   14.188055    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444056    3.690673   14.187939    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731456    1.473335   14.195128    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017139    3.691702   14.194881    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293725    4.421113   16.305372    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013960    2.200331   16.305804    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723371    4.425167   16.277437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439719    2.195313   16.301208    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729498    5.924328   14.193697    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017843    8.145107   14.194535    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295060    5.916667   14.188524    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582818    8.153005   14.179464    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582005    6.653663   16.254178    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292942    8.877307   16.303045    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010243    6.651038   16.304936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298137    1.467838   14.192042    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584478    3.699146   14.192557    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154427    4.424141   16.278720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585700    2.197885   16.273165    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160985    5.921381   14.187596    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443749    8.143070   14.187660    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723164    8.878737   16.276319    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438365    6.648115   16.304646    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153449    8.875796   16.280689    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330302    1.744135   19.682388    ( 0.0000,  0.0000,  0.0000)
  49 H      7.410365    2.648926   18.555581    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136785    2.383473   20.088394    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057337    4.593499   19.678716    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204026    4.545639   18.576659    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781891    4.006812   19.694655    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381470    4.882769   18.535292    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696173    1.456915   20.058181    ( 0.0000,  0.0000,  0.0000)
  56 H      4.635280    3.175140   20.069688    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358053    6.176058   19.662996    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566769    6.937558   18.577301    ( 0.0000,  0.0000,  0.0000)
  59 H      6.804439    6.900502   19.995298    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059656    9.064254   19.662239    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215526    8.950701   18.578604    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802584    8.461715   19.706101    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369560    9.345488   18.538976    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888820    5.972873   20.264503    ( 0.0000,  0.0000,  0.0000)
  65 H      4.827237    7.547138   20.284681    ( 0.0000,  0.0000,  0.0000)
  66 O      7.512754    2.567835   19.557822    ( 0.0000,  0.0000,  0.0000)
  67 O      4.066899    4.485534   19.571550    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336711    0.405678   19.551933    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140141    2.325070   20.446584    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748392    6.976187   19.566466    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068318    9.004853   19.574450    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332343    4.848849   19.548934    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355953    6.775526   20.635539    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875644    1.472462   14.182387    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156444    3.693286   14.193566    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445292    1.473073   14.195263    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733191    3.690793   14.194806    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008978    4.421260   16.317650    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727323    2.200742   16.317070    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443953    4.426732   16.267610    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153942    2.196456   16.299123    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447136    5.926174   14.194125    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730670    8.144265   14.197884    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008946    5.916542   14.199542    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291490    8.147950   14.190047    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294792    6.650586   16.286741    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006523    8.873133   16.323408    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727850    6.653568   16.317012    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009973    1.463848   14.199788    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293060    3.695460   14.190738    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867031    4.424171   16.291225    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295357    2.197646   16.286848    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.878019    5.920055   14.188687    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159645    8.146542   14.182327    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440703    8.881444   16.283234    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157260    6.655896   16.289038    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867841    8.879897   16.266338    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087051    1.727206   19.662928    ( 0.0000,  0.0000,  0.0000)
 123 H     15.034213    2.622070   18.570195    ( 0.0000,  0.0000,  0.0000)
 124 H     13.696282    2.394470   20.124303    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628349    4.578539   19.724734    ( 0.0000,  0.0000,  0.0000)
 126 H     11.798283    4.478173   18.558531    ( 0.0000,  0.0000,  0.0000)
 127 H      8.628483    3.945056   19.869330    ( 0.0000,  0.0000,  0.0000)
 128 H     12.300488    1.474832   20.052005    ( 0.0000,  0.0000,  0.0000)
 129 H     12.209035    3.232949   20.031249    ( 0.0000,  0.0000,  0.0000)
 130 H      8.721654    5.551391   19.860094    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074548    7.077058   18.550252    ( 0.0000,  0.0000,  0.0000)
 132 H     13.853348    6.803205   20.067698    ( 0.0000,  0.0000,  0.0000)
 133 H     10.727090    8.996541   19.638531    ( 0.0000,  0.0000,  0.0000)
 134 H     11.903661    8.909149   18.551556    ( 0.0000,  0.0000,  0.0000)
 135 H      8.560367    8.412679   19.657019    ( 0.0000,  0.0000,  0.0000)
 136 H      9.127739    9.359224   18.525879    ( 0.0000,  0.0000,  0.0000)
 137 H     12.394924    5.868966   20.067381    ( 0.0000,  0.0000,  0.0000)
 138 H     12.338620    7.568351   20.084749    ( 0.0000,  0.0000,  0.0000)
 139 O     15.162406    2.577339   19.577800    ( 0.0000,  0.0000,  0.0000)
 140 O     11.696040    4.481587   19.564124    ( 0.0000,  0.0000,  0.0000)
 141 O      9.091897    0.379697   19.537470    ( 0.0000,  0.0000,  0.0000)
 142 O     12.700918    2.345659   20.439879    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191356    7.012014   19.559542    ( 0.0000,  0.0000,  0.0000)
 144 O     11.755384    8.925914   19.558887    ( 0.0000,  0.0000,  0.0000)
 145 O      9.244748    4.708583   20.055526    ( 0.0000,  0.0000,  0.0000)
 146 O     12.850652    6.729529   20.446272    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:40  -3.67   +inf  -537.192581    3             
iter:   2  01:28:37  -4.58  -3.16  -537.181885    3             
iter:   3  01:29:35  -5.18  -3.26  -537.177157    3             
iter:   4  01:30:32  -4.97  -3.39  -537.172835    3             
iter:   5  01:31:30  -5.27  -3.61  -537.171072    2             
iter:   6  01:32:27  -5.54  -3.70  -537.170373    3             
iter:   7  01:33:24  -5.95  -3.82  -537.170300    2             
iter:   8  01:34:22  -5.81  -3.99  -537.170483    2             
iter:   9  01:35:19  -6.22  -4.17  -537.170264    2             
iter:  10  01:36:17  -6.65  -4.35  -537.170182    2             
iter:  11  01:37:14  -6.61  -4.47  -537.170047    2             
iter:  12  01:38:11  -7.31  -4.61  -537.170073    2             
iter:  13  01:39:09  -7.62  -4.74  -537.170076    2             

Converged after 13 iterations.

Dipole moment: (92.667400, -25.163201, 0.962607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.323680
Potential:     +922.741725
External:        +0.000000
XC:            -249.920001
Entropy (-ST):   -1.071337
Local:          +21.867547
--------------------------
Free energy:   -537.705745
Extrapolated:  -537.170076

Fermi level: -1.93367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02372    0.35552
  0   592     -2.00863    0.33954
  0   593     -1.91292    0.22415
  0   594     -1.89757    0.20536

  1   591     -2.07878    0.40509
  1   592     -2.01420    0.34555
  1   593     -1.99208    0.32100
  1   594     -1.97697    0.30329


No gap

Forces in eV/Ang:
  0 Cu   -0.00107   -0.00089    0.03518
  1 Cu    0.00167    0.00384    0.04500
  2 Cu    0.00224   -0.00068    0.04414
  3 Cu    0.00118    0.00096    0.04550
  4 Cu    0.00366   -0.00815   -0.05005
  5 Cu    0.00774   -0.00748   -0.03942
  6 Cu   -0.00159   -0.00710   -0.03573
  7 Cu   -0.00835   -0.01130   -0.03395
  8 Cu   -0.00302   -0.00082    0.00236
  9 Cu   -0.00218    0.00285   -0.00028
 10 Cu   -0.00602   -0.00478   -0.00766
 11 Cu   -0.00568    0.00526   -0.00706
 12 Cu    0.00039    0.00806    0.00205
 13 Cu    0.00156   -0.00023    0.00201
 14 Cu   -0.00501    0.00310   -0.00253
 15 Cu   -0.00972    0.00194    0.00019
 16 Cu   -0.00065    0.00079    0.04423
 17 Cu   -0.00156    0.00143    0.03420
 18 Cu    0.00272    0.00054    0.03648
 19 Cu    0.00082   -0.00024    0.03939
 20 Cu   -0.01305   -0.01383   -0.05851
 21 Cu   -0.01217   -0.01329   -0.03859
 22 Cu   -0.00077   -0.00362   -0.04371
 23 Cu   -0.00326   -0.00192    0.00441
 24 Cu   -0.00614   -0.00207    0.00379
 25 Cu    0.00229    0.00541    0.01677
 26 Cu    0.00074   -0.00769    0.02143
 27 Cu   -0.00413    0.00277   -0.00586
 28 Cu    0.00603   -0.00357   -0.00811
 29 Cu    0.00286   -0.00357   -0.00487
 30 Cu    0.00163   -0.00034    0.04356
 31 Cu   -0.00003    0.00176    0.03522
 32 Cu   -0.00956    0.00442   -0.07028
 33 Cu   -0.00832   -0.00462   -0.05571
 34 Cu    0.00369   -0.00239   -0.00000
 35 Cu    0.00362    0.00184   -0.00259
 36 Cu   -0.00086    0.00068   -0.00095
 37 Cu   -0.00062   -0.00188   -0.00002
 38 Cu    0.00015    0.00154    0.04398
 39 Cu    0.00108    0.00251    0.04613
 40 Cu   -0.00894   -0.00464   -0.05586
 41 Cu    0.00448   -0.00767   -0.04707
 42 Cu    0.00549   -0.00805   -0.04358
 43 Cu   -0.00250    0.00361    0.00297
 44 Cu   -0.00323    0.00039    0.00476
 45 Cu   -0.00365   -0.00462   -0.00049
 46 Cu   -0.00538   -0.00219   -0.00191
 47 Cu   -0.00355   -0.00273   -0.00448
 48 H    -0.06391    0.07085    0.00878
 49 H    -0.00133    0.01441   -0.07989
 50 H     0.04893    0.00728   -0.02122
 51 H     0.21609   -0.05809   -0.03229
 52 H     0.03147   -0.01679   -0.17714
 53 H     0.04789    0.06033   -0.01290
 54 H     0.00868   -0.00034   -0.05416
 55 H     0.02069    0.01498    0.01926
 56 H     0.03282   -0.03371    0.00634
 57 H     0.03007   -0.04092    0.00861
 58 H     0.03355   -0.01220    0.11909
 59 H    -0.00159   -0.01563    0.01445
 60 H    -0.00326   -0.00771   -0.01059
 61 H     0.00406   -0.02215   -0.07370
 62 H     0.06843    0.11626   -0.01894
 63 H     0.00421    0.00999   -0.07455
 64 H     0.03041    0.00763    0.02765
 65 H    -0.04176    0.06389   -0.01751
 66 O     0.04075   -0.00227    0.09338
 67 O    -0.29053    0.01993    0.24265
 68 O    -0.11291   -0.13296    0.09686
 69 O    -0.14048   -0.02530    0.00280
 70 O    -0.04614   -0.01343   -0.10214
 71 O     0.00911    0.00341    0.10144
 72 O    -0.07111   -0.08525    0.06708
 73 O    -0.02022   -0.10520    0.04728
 74 Cu   -0.00062    0.00090    0.03839
 75 Cu    0.00096    0.00243    0.04574
 76 Cu    0.00184    0.00159    0.04151
 77 Cu    0.00020   -0.00003    0.04222
 78 Cu   -0.00009   -0.00241   -0.03277
 79 Cu    0.01397   -0.00324   -0.05924
 80 Cu   -0.00340   -0.02078   -0.03950
 81 Cu    0.00008   -0.01128   -0.02541
 82 Cu   -0.00147   -0.00204    0.00156
 83 Cu    0.00066    0.00174   -0.00714
 84 Cu    0.00261   -0.00127   -0.00338
 85 Cu   -0.00080   -0.00363   -0.00554
 86 Cu    0.00389   -0.00125    0.00220
 87 Cu    0.00102   -0.00105   -0.00383
 88 Cu    0.00180    0.00194    0.00731
 89 Cu   -0.00113   -0.00189    0.00135
 90 Cu   -0.00121   -0.00026    0.04687
 91 Cu   -0.00043    0.00202    0.03893
 92 Cu    0.00153    0.00250    0.03743
 93 Cu    0.00044   -0.00082    0.04485
 94 Cu   -0.00804   -0.01917   -0.03527
 95 Cu   -0.00044   -0.01029   -0.02468
 96 Cu   -0.01156   -0.00270   -0.03856
 97 Cu    0.00026   -0.00403   -0.00642
 98 Cu    0.00277    0.00587   -0.00082
 99 Cu    0.01006   -0.00014   -0.00622
100 Cu    0.00593   -0.00181    0.00479
101 Cu    0.00604    0.00111   -0.00078
102 Cu    0.00601   -0.00263    0.00201
103 Cu   -0.00163    0.00071    0.00382
104 Cu   -0.00007   -0.00031    0.04508
105 Cu   -0.00119    0.00295    0.03812
106 Cu   -0.01078   -0.00235   -0.03974
107 Cu   -0.00283    0.00617   -0.05543
108 Cu    0.00174   -0.00087    0.00087
109 Cu    0.00328   -0.00124   -0.00164
110 Cu   -0.00118    0.00717    0.00023
111 Cu    0.00655   -0.00025   -0.00054
112 Cu    0.00133    0.00143    0.03991
113 Cu    0.00219    0.00041    0.04278
114 Cu   -0.00245   -0.01562   -0.06568
115 Cu    0.01284   -0.00845   -0.05180
116 Cu    0.01016   -0.01059   -0.03850
117 Cu   -0.00780    0.00094    0.00785
118 Cu    0.00104    0.00353    0.00822
119 Cu   -0.00580   -0.00565   -0.00053
120 Cu   -0.00217    0.00342   -0.00312
121 Cu   -0.00170   -0.00619   -0.01136
122 H    -0.02215   -0.00269   -0.00055
123 H    -0.01421    0.00661    0.03440
124 H     0.08216   -0.01401   -0.03887
125 H    -0.08649   -0.01133    0.01347
126 H     0.00993    0.00099   -0.10048
127 H    -0.06475   -0.05301   -0.03856
128 H     0.00014   -0.02913   -0.01252
129 H     0.01475   -0.03209    0.03628
130 H    -0.03706    0.00927   -0.04063
131 H    -0.00431   -0.00166   -0.04466
132 H     0.07426   -0.02155   -0.03224
133 H     0.04860   -0.00398    0.00488
134 H     0.00285    0.00201   -0.02098
135 H    -0.10410   -0.12491    0.02012
136 H    -0.02373   -0.00870    0.01716
137 H     0.06448    0.04768    0.03241
138 H     0.02311   -0.00021    0.02350
139 O     0.07474   -0.05619   -0.03701
140 O     0.05634    0.00898    0.07952
141 O     0.14604    0.15092   -0.04031
142 O    -0.18715    0.14119    0.00536
143 O     0.00757    0.08176    0.03420
144 O    -0.09275   -0.01489    0.01797
145 O     0.07553    0.04886    0.01767
146 O    -0.23312   -0.06529   -0.02844

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161349    1.468901   14.187984    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443885    3.690654   14.187598    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731045    1.472663   14.193881    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016899    3.692162   14.193847    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293950    4.421740   16.305669    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014019    2.199653   16.305480    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723049    4.425305   16.277551    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439052    2.195120   16.301162    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729129    5.924030   14.194423    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017394    8.144617   14.194467    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295183    5.916803   14.189799    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583070    8.152213   14.180686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581813    6.653795   16.253750    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293386    8.876548   16.301985    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010413    6.650988   16.304320    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298704    1.467797   14.191295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584791    3.699415   14.192417    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154616    4.423779   16.278798    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585801    2.197182   16.273272    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161042    5.921451   14.188100    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443464    8.142739   14.188185    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723015    8.878139   16.276675    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437848    6.648038   16.304436    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153225    8.875625   16.280534    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330789    1.743215   19.681333    ( 0.0000,  0.0000,  0.0000)
  49 H      7.408689    2.649974   18.553679    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137954    2.386227   20.091648    ( 0.0000,  0.0000,  0.0000)
  51 H      3.059150    4.591191   19.678956    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203892    4.544217   18.576494    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781610    4.007314   19.694489    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380523    4.882966   18.535336    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696108    1.458589   20.060423    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637616    3.177081   20.075209    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358157    6.176753   19.664247    ( 0.0000,  0.0000,  0.0000)
  58 H      7.561017    6.944679   18.577442    ( 0.0000,  0.0000,  0.0000)
  59 H      6.804123    6.900127   19.998208    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060329    9.071744   19.662385    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217473    8.958057   18.578916    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803558    8.463345   19.707005    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369601    9.343621   18.537576    ( 0.0000,  0.0000,  0.0000)
  64 H      4.886050    5.975195   20.264876    ( 0.0000,  0.0000,  0.0000)
  65 H      4.824258    7.549328   20.285957    ( 0.0000,  0.0000,  0.0000)
  66 O      7.513759    2.570276   19.558998    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062512    4.488508   19.574912    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334113    0.404891   19.552376    ( 0.0000,  0.0000,  0.0000)
  69 O      5.139301    2.326472   20.447892    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745587    6.978829   19.564522    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069434    9.011570   19.575665    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329867    4.847968   19.550064    ( 0.0000,  0.0000,  0.0000)
  73 O      5.351622    6.776412   20.639888    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875529    1.472562   14.181848    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156432    3.693327   14.192578    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445238    1.473261   14.194420    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733039    3.690395   14.194052    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009623    4.420670   16.317293    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727937    2.200154   16.316378    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444066    4.427023   16.267831    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153848    2.195768   16.298782    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447010    5.925545   14.193206    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730812    8.144570   14.197340    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009995    5.916344   14.199058    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292066    8.147609   14.190081    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295470    6.650704   16.286831    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007155    8.872969   16.323419    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728188    6.653598   16.316375    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010481    1.463501   14.199082    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293668    3.695008   14.190217    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867099    4.424569   16.290757    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295887    2.197194   16.286941    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877556    5.919707   14.188910    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159549    8.146670   14.182664    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440618    8.880812   16.282534    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157191    6.655858   16.287803    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867704    8.878806   16.265236    ( 0.0000,  0.0000,  0.0000)
 122 H      8.087065    1.730213   19.664334    ( 0.0000,  0.0000,  0.0000)
 123 H     15.036205    2.621630   18.569520    ( 0.0000,  0.0000,  0.0000)
 124 H     13.707442    2.393490   20.119592    ( 0.0000,  0.0000,  0.0000)
 125 H     10.634814    4.579961   19.718422    ( 0.0000,  0.0000,  0.0000)
 126 H     11.810100    4.480324   18.555755    ( 0.0000,  0.0000,  0.0000)
 127 H      8.630735    3.949317   19.860069    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308470    1.473752   20.052543    ( 0.0000,  0.0000,  0.0000)
 129 H     12.219388    3.227420   20.034452    ( 0.0000,  0.0000,  0.0000)
 130 H      8.721204    5.554861   19.853192    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075391    7.077146   18.549967    ( 0.0000,  0.0000,  0.0000)
 132 H     13.853512    6.803405   20.068239    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728425    8.999279   19.640641    ( 0.0000,  0.0000,  0.0000)
 134 H     11.903084    8.910663   18.551821    ( 0.0000,  0.0000,  0.0000)
 135 H      8.556540    8.414941   19.660426    ( 0.0000,  0.0000,  0.0000)
 136 H      9.125512    9.359390   18.528234    ( 0.0000,  0.0000,  0.0000)
 137 H     12.395574    5.868088   20.066926    ( 0.0000,  0.0000,  0.0000)
 138 H     12.337854    7.570294   20.085534    ( 0.0000,  0.0000,  0.0000)
 139 O     15.166261    2.576376   19.575575    ( 0.0000,  0.0000,  0.0000)
 140 O     11.703340    4.482542   19.562558    ( 0.0000,  0.0000,  0.0000)
 141 O      9.096277    0.381232   19.538706    ( 0.0000,  0.0000,  0.0000)
 142 O     12.708629    2.345708   20.440253    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192526    7.014178   19.560537    ( 0.0000,  0.0000,  0.0000)
 144 O     11.755165    8.927348   19.559438    ( 0.0000,  0.0000,  0.0000)
 145 O      9.247267    4.713678   20.053833    ( 0.0000,  0.0000,  0.0000)
 146 O     12.846841    6.730217   20.447000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:40:44  -4.03   +inf  -537.181990    3             
iter:   2  01:41:42  -5.30  -3.44  -537.177905    3             
iter:   3  01:42:39  -5.18  -3.58  -537.176394    3             
iter:   4  01:43:36  -5.29  -3.64  -537.175829    2             
iter:   5  01:44:34  -5.72  -3.69  -537.174982    3             
iter:   6  01:45:31  -5.80  -3.88  -537.174528    2             
iter:   7  01:46:28  -6.13  -4.06  -537.174529    2             
iter:   8  01:47:26  -6.43  -4.21  -537.174446    2             
iter:   9  01:48:23  -6.70  -4.34  -537.174314    2             
iter:  10  01:49:20  -6.93  -4.43  -537.174349    2             
iter:  11  01:50:17  -7.36  -4.53  -537.174309    2             
iter:  12  01:51:15  -7.29  -4.65  -537.174348    2             
iter:  13  01:52:12  -8.09  -4.81  -537.174333    2             

Converged after 13 iterations.

Dipole moment: (92.668301, -25.779084, 0.952546) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.540980
Potential:     +922.904189
External:        +0.000000
XC:            -249.869441
Entropy (-ST):   -1.071248
Local:          +21.867522
--------------------------
Free energy:   -537.709957
Extrapolated:  -537.174333

Fermi level: -1.93726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02739    0.35562
  0   592     -2.01213    0.33946
  0   593     -1.91627    0.22386
  0   594     -1.90133    0.20557

  1   591     -2.08242    0.40513
  1   592     -2.01790    0.34568
  1   593     -1.99584    0.32121
  1   594     -1.98027    0.30296


No gap

Forces in eV/Ang:
  0 Cu   -0.00157   -0.00113    0.03579
  1 Cu    0.00141    0.00394    0.04589
  2 Cu    0.00218   -0.00033    0.04403
  3 Cu    0.00039    0.00108    0.04559
  4 Cu    0.00275   -0.00799   -0.05202
  5 Cu    0.00639   -0.00882   -0.04048
  6 Cu   -0.00068   -0.00654   -0.03682
  7 Cu   -0.00762   -0.01269   -0.03508
  8 Cu   -0.00069   -0.00088   -0.00069
  9 Cu    0.00054    0.00136    0.00111
 10 Cu   -0.00203   -0.00167    0.00240
 11 Cu   -0.00336    0.00072    0.00345
 12 Cu   -0.00028   -0.00050    0.00422
 13 Cu    0.00253    0.00266    0.00314
 14 Cu    0.00131   -0.00131    0.00268
 15 Cu   -0.00051    0.00116    0.00260
 16 Cu   -0.00056    0.00129    0.04563
 17 Cu   -0.00152    0.00133    0.03630
 18 Cu    0.00228    0.00077    0.03706
 19 Cu    0.00080   -0.00039    0.04067
 20 Cu   -0.01175   -0.01448   -0.05558
 21 Cu   -0.01138   -0.01069   -0.03690
 22 Cu   -0.00184   -0.00223   -0.04285
 23 Cu   -0.00156   -0.00033    0.00046
 24 Cu   -0.00480    0.00094    0.00383
 25 Cu   -0.00080    0.00258    0.00787
 26 Cu   -0.00204   -0.00282    0.00904
 27 Cu   -0.00168   -0.00102    0.00535
 28 Cu    0.00325    0.00167    0.00090
 29 Cu    0.00244   -0.00362    0.00111
 30 Cu    0.00184   -0.00086    0.04517
 31 Cu    0.00018    0.00175    0.03683
 32 Cu   -0.00898    0.00138   -0.06987
 33 Cu   -0.00803   -0.00552   -0.05752
 34 Cu   -0.00085   -0.00180    0.00662
 35 Cu   -0.00046   -0.00139    0.00293
 36 Cu   -0.00104    0.00162    0.00131
 37 Cu   -0.00097    0.00247    0.00806
 38 Cu    0.00010    0.00124    0.04380
 39 Cu    0.00091    0.00249    0.04631
 40 Cu   -0.00814   -0.00488   -0.05524
 41 Cu    0.00396   -0.00841   -0.04560
 42 Cu    0.00545   -0.00736   -0.04261
 43 Cu   -0.00184    0.00161   -0.00092
 44 Cu   -0.00062    0.00086    0.00147
 45 Cu    0.00007   -0.00038    0.00049
 46 Cu   -0.00113   -0.00262   -0.00033
 47 Cu   -0.00093   -0.00248   -0.00198
 48 H    -0.02177    0.01560    0.00878
 49 H     0.01039    0.00104    0.02569
 50 H     0.02336    0.00022   -0.01612
 51 H    -0.00339   -0.02675   -0.00750
 52 H     0.00403   -0.02054   -0.03900
 53 H     0.00718    0.00342   -0.00123
 54 H     0.00450   -0.00261   -0.00756
 55 H     0.00307   -0.00411   -0.00278
 56 H    -0.00447   -0.01059   -0.01235
 57 H     0.02036   -0.03109    0.01101
 58 H     0.01412   -0.01130    0.05983
 59 H    -0.00434   -0.00900    0.00477
 60 H     0.01164   -0.01256   -0.00958
 61 H     0.00014   -0.01661   -0.04166
 62 H    -0.00166    0.00240    0.00145
 63 H    -0.00183    0.00404   -0.01179
 64 H     0.01639   -0.00686    0.02685
 65 H    -0.01073    0.02509    0.00541
 66 O    -0.00066    0.02330   -0.03474
 67 O     0.00164   -0.00955    0.05799
 68 O    -0.00585    0.00537    0.00666
 69 O    -0.04155   -0.02047    0.02934
 70 O    -0.03122   -0.01781   -0.02811
 71 O    -0.01762   -0.01884    0.06358
 72 O    -0.02325   -0.00678    0.00697
 73 O    -0.00981   -0.04064   -0.00679
 74 Cu   -0.00079    0.00107    0.03950
 75 Cu    0.00148    0.00241    0.04609
 76 Cu    0.00175    0.00122    0.04343
 77 Cu    0.00017   -0.00011    0.04347
 78 Cu   -0.00026   -0.00265   -0.03585
 79 Cu    0.01325   -0.00450   -0.06011
 80 Cu   -0.00265   -0.02108   -0.04105
 81 Cu    0.00022   -0.01116   -0.02719
 82 Cu   -0.00127   -0.00245    0.00722
 83 Cu    0.00123    0.00097    0.00384
 84 Cu    0.00271   -0.00266    0.00320
 85 Cu    0.00114   -0.00052    0.00139
 86 Cu   -0.00197    0.00087    0.00239
 87 Cu   -0.00446    0.00081    0.00060
 88 Cu    0.00091   -0.00186    0.00765
 89 Cu   -0.00098    0.00154    0.00416
 90 Cu   -0.00052   -0.00071    0.04683
 91 Cu    0.00014    0.00205    0.03870
 92 Cu    0.00147    0.00236    0.03811
 93 Cu    0.00065   -0.00078    0.04525
 94 Cu   -0.00736   -0.01866   -0.03533
 95 Cu    0.00033   -0.01038   -0.02557
 96 Cu   -0.00997   -0.00302   -0.03918
 97 Cu    0.00342   -0.00046    0.00138
 98 Cu    0.00339    0.00165    0.00325
 99 Cu    0.00325    0.00032   -0.00160
100 Cu    0.00182   -0.00130    0.00377
101 Cu    0.00024   -0.00118   -0.00052
102 Cu    0.00042   -0.00319    0.00152
103 Cu   -0.00333   -0.00212    0.00211
104 Cu    0.00054    0.00019    0.04512
105 Cu   -0.00081    0.00302    0.03804
106 Cu   -0.00998   -0.00273   -0.04104
107 Cu   -0.00348    0.00628   -0.05731
108 Cu   -0.00055   -0.00040    0.00306
109 Cu   -0.00023    0.00058   -0.00081
110 Cu   -0.00095    0.00100    0.00517
111 Cu    0.00166    0.00111   -0.00072
112 Cu    0.00110    0.00180    0.04156
113 Cu    0.00157    0.00041    0.04436
114 Cu   -0.00320   -0.01550   -0.06381
115 Cu    0.01141   -0.00786   -0.05128
116 Cu    0.00833   -0.00964   -0.04033
117 Cu   -0.00395    0.00185    0.00510
118 Cu    0.00333    0.00159    0.00343
119 Cu   -0.00432   -0.00190    0.00438
120 Cu   -0.00014    0.00102    0.00383
121 Cu   -0.00060    0.00094    0.00186
122 H     0.00141   -0.01748    0.00048
123 H    -0.01164    0.00587   -0.01468
124 H     0.01038   -0.00493   -0.00538
125 H    -0.04385   -0.00588    0.01267
126 H     0.00626   -0.00057   -0.03623
127 H    -0.00162    0.00703   -0.01252
128 H    -0.01174   -0.01077   -0.00506
129 H    -0.02240    0.01379    0.00482
130 H     0.00339   -0.01587   -0.02769
131 H    -0.00218   -0.00031   -0.00486
132 H     0.00216   -0.01413    0.00034
133 H     0.00205   -0.00167    0.00348
134 H    -0.00286    0.00208   -0.00708
135 H    -0.02585   -0.03094    0.00835
136 H    -0.01156   -0.00116   -0.02344
137 H     0.03291    0.04126    0.02318
138 H     0.00556   -0.00781    0.01398
139 O     0.00937   -0.00612    0.01980
140 O     0.01658    0.00570    0.00503
141 O     0.04091    0.03446    0.00943
142 O    -0.02633    0.02567    0.00213
143 O    -0.01662    0.04171   -0.00469
144 O    -0.01741   -0.01186   -0.00308
145 O    -0.02975    0.01123   -0.00662
146 O    -0.07032   -0.05040   -0.05248

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161229    1.468848   14.188062    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443936    3.690599   14.188106    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731026    1.472815   14.195072    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016699    3.691828   14.195119    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293688    4.421065   16.305740    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014021    2.200094   16.306205    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723438    4.424753   16.277793    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439482    2.195065   16.301570    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729157    5.924058   14.194047    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017217    8.144985   14.194985    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295151    5.916889   14.190027    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582700    8.152309   14.180999    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581782    6.653211   16.254948    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293275    8.876920   16.303024    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010541    6.650388   16.304323    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298207    1.467492   14.192777    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584419    3.698905   14.192696    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154297    4.423850   16.279025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585432    2.197779   16.274124    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160637    5.921300   14.187717    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443476    8.142879   14.188104    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723222    8.878268   16.276691    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438064    6.647475   16.304332    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153221    8.875167   16.280512    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328065    1.745362   19.683054    ( 0.0000,  0.0000,  0.0000)
  49 H      7.410248    2.649059   18.554732    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138268    2.384186   20.088325    ( 0.0000,  0.0000,  0.0000)
  51 H      3.059005    4.588576   19.677670    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203164    4.539214   18.573462    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782381    4.007811   19.694369    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381046    4.882692   18.534260    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696258    1.455915   20.058143    ( 0.0000,  0.0000,  0.0000)
  56 H      4.634638    3.174141   20.069726    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358766    6.175604   19.664492    ( 0.0000,  0.0000,  0.0000)
  58 H      7.562116    6.940645   18.579986    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801508    6.898760   19.997163    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059369    9.065876   19.661608    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214693    8.953068   18.578119    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803762    8.464245   19.706144    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368453    9.345335   18.536392    ( 0.0000,  0.0000,  0.0000)
  64 H      4.886073    5.971118   20.266753    ( 0.0000,  0.0000,  0.0000)
  65 H      4.821999    7.547668   20.286184    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514720    2.568115   19.558168    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062991    4.483152   19.575753    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333605    0.404126   19.552760    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137537    2.323009   20.449628    ( 0.0000,  0.0000,  0.0000)
  70 O      7.744390    6.975880   19.565677    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067913    9.004358   19.576388    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328534    4.847592   19.550024    ( 0.0000,  0.0000,  0.0000)
  73 O      5.349800    6.774380   20.637295    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875493    1.472115   14.183277    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156732    3.693242   14.193559    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445467    1.472622   14.195533    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733111    3.690504   14.195016    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008835    4.420872   16.317970    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727009    2.200420   16.317022    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443828    4.426381   16.268995    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153641    2.196251   16.299547    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447298    5.925729   14.194235    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730944    8.144295   14.198138    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009453    5.916291   14.199342    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291648    8.147450   14.190520    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294930    6.650093   16.286853    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006687    8.872482   16.323649    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727478    6.652964   16.317020    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009953    1.463517   14.199985    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293037    3.695106   14.190616    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866728    4.424191   16.290283    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295557    2.197324   16.287060    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877464    5.920209   14.189116    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159937    8.146494   14.183028    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440065    8.880730   16.283606    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156861    6.655487   16.289341    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867497    8.879320   16.266600    ( 0.0000,  0.0000,  0.0000)
 122 H      8.086019    1.729092   19.663289    ( 0.0000,  0.0000,  0.0000)
 123 H     15.034399    2.622556   18.569420    ( 0.0000,  0.0000,  0.0000)
 124 H     13.701760    2.394101   20.121327    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628262    4.579252   19.722348    ( 0.0000,  0.0000,  0.0000)
 126 H     11.803871    4.479130   18.554868    ( 0.0000,  0.0000,  0.0000)
 127 H      8.627817    3.947918   19.861488    ( 0.0000,  0.0000,  0.0000)
 128 H     12.302359    1.474130   20.052041    ( 0.0000,  0.0000,  0.0000)
 129 H     12.210440    3.233291   20.033051    ( 0.0000,  0.0000,  0.0000)
 130 H      8.718232    5.554635   19.849912    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074370    7.076884   18.550118    ( 0.0000,  0.0000,  0.0000)
 132 H     13.851808    6.801273   20.068386    ( 0.0000,  0.0000,  0.0000)
 133 H     10.727955    8.997150   19.640046    ( 0.0000,  0.0000,  0.0000)
 134 H     11.902120    8.910168   18.550984    ( 0.0000,  0.0000,  0.0000)
 135 H      8.557027    8.412278   19.659313    ( 0.0000,  0.0000,  0.0000)
 136 H      9.124588    9.358345   18.524944    ( 0.0000,  0.0000,  0.0000)
 137 H     12.396093    5.869991   20.067804    ( 0.0000,  0.0000,  0.0000)
 138 H     12.337760    7.567718   20.086196    ( 0.0000,  0.0000,  0.0000)
 139 O     15.163762    2.576871   19.577169    ( 0.0000,  0.0000,  0.0000)
 140 O     11.698700    4.481816   19.562741    ( 0.0000,  0.0000,  0.0000)
 141 O      9.094957    0.381429   19.537545    ( 0.0000,  0.0000,  0.0000)
 142 O     12.703496    2.346585   20.440825    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191046    7.014505   19.559437    ( 0.0000,  0.0000,  0.0000)
 144 O     11.753030    8.925208   19.559197    ( 0.0000,  0.0000,  0.0000)
 145 O      9.246134    4.712773   20.050948    ( 0.0000,  0.0000,  0.0000)
 146 O     12.845381    6.727276   20.442500    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:53:47  -4.11   +inf  -537.189298    3             
iter:   2  01:54:45  -4.78  -3.28  -537.182293    3             
iter:   3  01:55:43  -5.43  -3.38  -537.178267    3             
iter:   4  01:56:40  -5.26  -3.63  -537.176559    3             
iter:   5  01:57:37  -5.57  -3.82  -537.175371    3             
iter:   6  01:58:35  -6.18  -3.99  -537.175212    2             
iter:   7  01:59:32  -6.50  -4.08  -537.175178    2             
iter:   8  02:00:30  -6.33  -4.23  -537.175285    2             
iter:   9  02:01:27  -6.68  -4.35  -537.175177    2             
iter:  10  02:02:24  -7.22  -4.53  -537.175117    2             
iter:  11  02:03:22  -7.87  -4.66  -537.175135    2             

Converged after 11 iterations.

Dipole moment: (92.663879, -25.032858, 0.947731) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.726483
Potential:     +923.042554
External:        +0.000000
XC:            -249.807167
Entropy (-ST):   -1.071291
Local:          +21.851606
--------------------------
Free energy:   -537.710781
Extrapolated:  -537.175135

Fermi level: -1.93906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02922    0.35565
  0   592     -2.01390    0.33942
  0   593     -1.91827    0.22411
  0   594     -1.90290    0.20529

  1   591     -2.08419    0.40510
  1   592     -2.01977    0.34575
  1   593     -1.99729    0.32080
  1   594     -1.98221    0.30312


No gap

Forces in eV/Ang:
  0 Cu   -0.00173   -0.00086    0.03571
  1 Cu    0.00118    0.00413    0.04613
  2 Cu    0.00235   -0.00016    0.04380
  3 Cu    0.00047    0.00129    0.04548
  4 Cu    0.00362   -0.00834   -0.04832
  5 Cu    0.00744   -0.00756   -0.03828
  6 Cu   -0.00140   -0.00759   -0.03209
  7 Cu   -0.00741   -0.01121   -0.03105
  8 Cu   -0.00197    0.00052    0.00328
  9 Cu   -0.00278    0.00179    0.00012
 10 Cu   -0.00411   -0.00228   -0.00547
 11 Cu   -0.00245    0.00341   -0.00766
 12 Cu    0.00451    0.00627    0.00784
 13 Cu    0.00334   -0.00208    0.00595
 14 Cu   -0.00376    0.00597    0.00802
 15 Cu   -0.00906   -0.00025    0.00115
 16 Cu   -0.00080    0.00095    0.04581
 17 Cu   -0.00169    0.00111    0.03654
 18 Cu    0.00212    0.00051    0.03700
 19 Cu    0.00051   -0.00051    0.04052
 20 Cu   -0.01201   -0.01422   -0.05284
 21 Cu   -0.01051   -0.01262   -0.03445
 22 Cu   -0.00145   -0.00319   -0.03953
 23 Cu   -0.00217   -0.00087    0.00403
 24 Cu   -0.00304   -0.00294    0.00359
 25 Cu    0.00085    0.00251    0.00923
 26 Cu    0.00125   -0.00433    0.01370
 27 Cu   -0.00032    0.00297   -0.00108
 28 Cu    0.00578   -0.00448   -0.00104
 29 Cu    0.00256   -0.00074    0.00097
 30 Cu    0.00155   -0.00053    0.04556
 31 Cu    0.00001    0.00200    0.03736
 32 Cu   -0.00886    0.00333   -0.06398
 33 Cu   -0.00817   -0.00516   -0.05476
 34 Cu    0.00313   -0.00132   -0.00225
 35 Cu    0.00298    0.00165   -0.00137
 36 Cu   -0.00161    0.00217    0.00089
 37 Cu    0.00264   -0.00070    0.00283
 38 Cu    0.00023    0.00111    0.04362
 39 Cu    0.00089    0.00243    0.04598
 40 Cu   -0.00873   -0.00422   -0.05440
 41 Cu    0.00472   -0.00769   -0.04483
 42 Cu    0.00555   -0.00860   -0.04218
 43 Cu    0.00053    0.00203    0.00442
 44 Cu   -0.00199   -0.00068    0.00508
 45 Cu   -0.00238   -0.00462    0.00232
 46 Cu   -0.00456   -0.00066   -0.00035
 47 Cu   -0.00286   -0.00227    0.00021
 48 H    -0.00692   -0.01241    0.01253
 49 H     0.00433    0.00665   -0.03737
 50 H    -0.05112   -0.01026    0.02607
 51 H     0.01778   -0.03637    0.00375
 52 H    -0.00430   -0.02928    0.07476
 53 H    -0.03298   -0.05091    0.00677
 54 H    -0.00134   -0.00566    0.02737
 55 H     0.00513   -0.00194    0.01895
 56 H     0.01947   -0.05657    0.02943
 57 H    -0.02255    0.02902   -0.00449
 58 H     0.00497   -0.01562   -0.00560
 59 H    -0.00646   -0.01135    0.01153
 60 H    -0.01361   -0.01193    0.00351
 61 H     0.00012   -0.02413    0.00095
 62 H    -0.03802   -0.05172    0.00870
 63 H    -0.00647    0.00226    0.04743
 64 H    -0.00586   -0.01925    0.00798
 65 H    -0.03234    0.02397   -0.01256
 66 O    -0.06021    0.09881    0.03983
 67 O    -0.02300    0.01826   -0.08531
 68 O     0.03392    0.07058   -0.06594
 69 O     0.01986    0.04145   -0.07756
 70 O    -0.01344    0.01197    0.03504
 71 O     0.01334    0.00914   -0.00721
 72 O     0.03006    0.06332   -0.04148
 73 O     0.05167   -0.03866    0.04930
 74 Cu   -0.00057    0.00122    0.04036
 75 Cu    0.00160    0.00255    0.04676
 76 Cu    0.00167    0.00160    0.04412
 77 Cu    0.00018    0.00010    0.04437
 78 Cu   -0.00068   -0.00315   -0.02985
 79 Cu    0.01290   -0.00291   -0.05455
 80 Cu   -0.00380   -0.02162   -0.03796
 81 Cu   -0.00026   -0.01066   -0.02327
 82 Cu   -0.00079   -0.00116   -0.00069
 83 Cu   -0.00110    0.00096   -0.00424
 84 Cu   -0.00032    0.00069   -0.00289
 85 Cu   -0.00149   -0.00300   -0.00421
 86 Cu    0.00195    0.00176    0.00468
 87 Cu    0.00075   -0.00357    0.00206
 88 Cu   -0.00056    0.00566    0.00701
 89 Cu   -0.00340   -0.00173    0.00369
 90 Cu   -0.00039   -0.00082    0.04720
 91 Cu    0.00024    0.00196    0.03873
 92 Cu    0.00162    0.00216    0.03906
 93 Cu    0.00086   -0.00094    0.04606
 94 Cu   -0.00790   -0.01835   -0.03375
 95 Cu   -0.00120   -0.01138   -0.02276
 96 Cu   -0.01099   -0.00382   -0.03858
 97 Cu   -0.00261   -0.00296   -0.00273
 98 Cu    0.00107    0.00375    0.00112
 99 Cu    0.00644   -0.00017   -0.00179
100 Cu    0.00487    0.00032    0.00438
101 Cu    0.00203    0.00145   -0.00048
102 Cu    0.00149   -0.00388    0.00451
103 Cu   -0.00173    0.00196    0.00526
104 Cu    0.00072    0.00025    0.04555
105 Cu   -0.00061    0.00321    0.03809
106 Cu   -0.01115   -0.00231   -0.03801
107 Cu   -0.00244    0.00527   -0.05115
108 Cu    0.00266   -0.00039    0.00088
109 Cu    0.00394   -0.00155    0.00047
110 Cu   -0.00050    0.00602    0.00906
111 Cu    0.00389   -0.00129    0.00297
112 Cu    0.00112    0.00151    0.04217
113 Cu    0.00174    0.00018    0.04507
114 Cu   -0.00299   -0.01488   -0.06049
115 Cu    0.01158   -0.00827   -0.04820
116 Cu    0.00896   -0.01067   -0.03510
117 Cu   -0.00367   -0.00046    0.00689
118 Cu   -0.00171    0.00183    0.00636
119 Cu   -0.00238   -0.00637    0.00442
120 Cu   -0.00115    0.00230    0.00153
121 Cu   -0.00092   -0.00597   -0.00173
122 H     0.04030   -0.08192    0.00976
123 H    -0.00827    0.00105    0.04580
124 H    -0.00553   -0.00410   -0.00796
125 H    -0.03664   -0.00947   -0.00711
126 H    -0.00961   -0.00602   -0.00329
127 H     0.01802    0.01512   -0.00636
128 H     0.01272    0.02856    0.01398
129 H     0.01693   -0.02646    0.02056
130 H     0.03059   -0.05034   -0.01277
131 H    -0.00531    0.00052   -0.04134
132 H     0.04311   -0.01278   -0.02738
133 H    -0.04380    0.00260    0.00176
134 H    -0.00915    0.00160    0.01727
135 H    -0.00603    0.01461    0.00153
136 H    -0.01299   -0.00641    0.04027
137 H    -0.04161   -0.09683   -0.04792
138 H    -0.02751    0.03332   -0.01576
139 O    -0.01082    0.02595   -0.05879
140 O     0.00796   -0.01174   -0.00526
141 O     0.01412   -0.02160   -0.05213
142 O    -0.11683    0.06268   -0.06141
143 O     0.04197   -0.03380    0.05998
144 O     0.04608   -0.00157   -0.02365
145 O    -0.08049    0.03537   -0.01826
146 O     0.01295    0.06818    0.11197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161274    1.468868   14.188033    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443917    3.690619   14.187917    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731033    1.472758   14.194629    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016774    3.691952   14.194645    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293786    4.421316   16.305714    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014020    2.199930   16.305935    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723293    4.424958   16.277703    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439322    2.195085   16.301418    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729147    5.924048   14.194187    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017283    8.144848   14.194792    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295163    5.916857   14.189942    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582838    8.152273   14.180882    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581794    6.653429   16.254502    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293316    8.876781   16.302637    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010493    6.650612   16.304322    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298392    1.467605   14.192225    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584557    3.699095   14.192592    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154415    4.423823   16.278940    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585569    2.197557   16.273807    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160788    5.921356   14.187860    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443471    8.142827   14.188134    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723145    8.878220   16.276685    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437983    6.647685   16.304370    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153222    8.875338   16.280520    ( 0.0000,  0.0000,  0.0000)
  48 H      0.329080    1.744563   19.682413    ( 0.0000,  0.0000,  0.0000)
  49 H      7.409667    2.649399   18.554340    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138151    2.384946   20.089562    ( 0.0000,  0.0000,  0.0000)
  51 H      3.059059    4.589550   19.678149    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203435    4.541077   18.574591    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782094    4.007626   19.694414    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380851    4.882794   18.534661    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696202    1.456911   20.058992    ( 0.0000,  0.0000,  0.0000)
  56 H      4.635747    3.175236   20.071768    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358539    6.176032   19.664401    ( 0.0000,  0.0000,  0.0000)
  58 H      7.561706    6.942148   18.579038    ( 0.0000,  0.0000,  0.0000)
  59 H      6.802482    6.899269   19.997552    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059726    9.068061   19.661897    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215728    8.954926   18.578416    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803686    8.463910   19.706465    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368880    9.344696   18.536833    ( 0.0000,  0.0000,  0.0000)
  64 H      4.886064    5.972636   20.266054    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822840    7.548286   20.286100    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514362    2.568919   19.558477    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062813    4.485147   19.575440    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333794    0.404411   19.552617    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138194    2.324299   20.448981    ( 0.0000,  0.0000,  0.0000)
  70 O      7.744835    6.976978   19.565247    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068480    9.007044   19.576119    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329031    4.847732   19.550039    ( 0.0000,  0.0000,  0.0000)
  73 O      5.350479    6.775137   20.638260    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875507    1.472282   14.182745    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156620    3.693274   14.193193    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445382    1.472860   14.195118    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733084    3.690464   14.194657    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009129    4.420797   16.317718    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727355    2.200321   16.316782    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443916    4.426620   16.268562    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153718    2.196071   16.299262    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447190    5.925661   14.193852    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730895    8.144397   14.197841    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009655    5.916311   14.199236    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291804    8.147510   14.190357    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295131    6.650320   16.286845    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006861    8.872663   16.323564    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727743    6.653200   16.316780    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010150    1.463511   14.199649    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293272    3.695070   14.190467    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866866    4.424332   16.290459    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295680    2.197276   16.287016    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877498    5.920022   14.189040    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159792    8.146559   14.182892    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440271    8.880761   16.283207    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156984    6.655625   16.288769    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867574    8.879129   16.266092    ( 0.0000,  0.0000,  0.0000)
 122 H      8.086409    1.729509   19.663678    ( 0.0000,  0.0000,  0.0000)
 123 H     15.035072    2.622212   18.569457    ( 0.0000,  0.0000,  0.0000)
 124 H     13.703876    2.393873   20.120681    ( 0.0000,  0.0000,  0.0000)
 125 H     10.630702    4.579516   19.720886    ( 0.0000,  0.0000,  0.0000)
 126 H     11.806191    4.479575   18.555198    ( 0.0000,  0.0000,  0.0000)
 127 H      8.628903    3.948439   19.860959    ( 0.0000,  0.0000,  0.0000)
 128 H     12.304635    1.473990   20.052228    ( 0.0000,  0.0000,  0.0000)
 129 H     12.213772    3.231105   20.033573    ( 0.0000,  0.0000,  0.0000)
 130 H      8.719339    5.554719   19.851133    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074751    7.076981   18.550062    ( 0.0000,  0.0000,  0.0000)
 132 H     13.852443    6.802067   20.068331    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728130    8.997943   19.640267    ( 0.0000,  0.0000,  0.0000)
 134 H     11.902479    8.910352   18.551296    ( 0.0000,  0.0000,  0.0000)
 135 H      8.556846    8.413270   19.659728    ( 0.0000,  0.0000,  0.0000)
 136 H      9.124932    9.358734   18.526169    ( 0.0000,  0.0000,  0.0000)
 137 H     12.395900    5.869282   20.067477    ( 0.0000,  0.0000,  0.0000)
 138 H     12.337795    7.568677   20.085949    ( 0.0000,  0.0000,  0.0000)
 139 O     15.164693    2.576687   19.576575    ( 0.0000,  0.0000,  0.0000)
 140 O     11.700428    4.482086   19.562673    ( 0.0000,  0.0000,  0.0000)
 141 O      9.095449    0.381356   19.537977    ( 0.0000,  0.0000,  0.0000)
 142 O     12.705407    2.346258   20.440612    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191597    7.014383   19.559846    ( 0.0000,  0.0000,  0.0000)
 144 O     11.753825    8.926005   19.559287    ( 0.0000,  0.0000,  0.0000)
 145 O      9.246556    4.713110   20.052022    ( 0.0000,  0.0000,  0.0000)
 146 O     12.845925    6.728371   20.444175    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:04:58  -4.76   +inf  -537.186094    3             
iter:   2  02:05:55  -4.67  -3.32  -537.184335    3             
iter:   3  02:06:52  -5.57  -3.41  -537.175929    2             
iter:   4  02:07:49  -6.09  -4.05  -537.175620    3             
iter:   5  02:08:47  -6.44  -4.27  -537.175630    2             
iter:   6  02:09:44  -6.99  -4.34  -537.175599    2             
iter:   7  02:10:41  -7.32  -4.45  -537.175554    2             
iter:   8  02:11:39  -7.09  -4.61  -537.175521    2             
iter:   9  02:12:36  -7.81  -4.80  -537.175490    2             

Converged after 9 iterations.

Dipole moment: (92.667854, -25.314234, 0.952273) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.852272
Potential:     +923.152066
External:        +0.000000
XC:            -249.815691
Entropy (-ST):   -1.071396
Local:          +21.876105
--------------------------
Free energy:   -537.711188
Extrapolated:  -537.175490

Fermi level: -1.93817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02822    0.35553
  0   592     -2.01306    0.33947
  0   593     -1.91743    0.22417
  0   594     -1.90216    0.20547

  1   591     -2.08334    0.40513
  1   592     -2.01877    0.34563
  1   593     -1.99648    0.32089
  1   594     -1.98140    0.30321


No gap

Forces in eV/Ang:
  0 Cu   -0.00098   -0.00058    0.03386
  1 Cu    0.00142    0.00376    0.04465
  2 Cu    0.00250   -0.00080    0.04238
  3 Cu    0.00187    0.00087    0.04445
  4 Cu    0.00410   -0.00856   -0.05197
  5 Cu    0.00798   -0.00780   -0.04099
  6 Cu   -0.00162   -0.00755   -0.03607
  7 Cu   -0.00776   -0.01082   -0.03492
  8 Cu   -0.00170    0.00031    0.00203
  9 Cu   -0.00168    0.00136    0.00037
 10 Cu   -0.00341   -0.00157   -0.00303
 11 Cu   -0.00290    0.00231   -0.00426
 12 Cu   -0.00161    0.00483    0.00214
 13 Cu   -0.00056    0.00066    0.00268
 14 Cu   -0.00352    0.00126    0.00459
 15 Cu   -0.00620    0.00127    0.00377
 16 Cu   -0.00136    0.00016    0.04363
 17 Cu   -0.00199    0.00131    0.03299
 18 Cu    0.00293    0.00010    0.03549
 19 Cu    0.00029   -0.00021    0.03788
 20 Cu   -0.01268   -0.01384   -0.05523
 21 Cu   -0.01129   -0.01295   -0.03713
 22 Cu   -0.00173   -0.00405   -0.04181
 23 Cu   -0.00178   -0.00113    0.00198
 24 Cu   -0.00313   -0.00126    0.00287
 25 Cu    0.00087    0.00263    0.00861
 26 Cu   -0.00002   -0.00409    0.01242
 27 Cu   -0.00334    0.00255   -0.00216
 28 Cu    0.00357   -0.00308   -0.00286
 29 Cu    0.00140   -0.00206    0.00073
 30 Cu    0.00078    0.00022    0.04262
 31 Cu   -0.00094    0.00177    0.03521
 32 Cu   -0.00978    0.00388   -0.06772
 33 Cu   -0.00743   -0.00523   -0.05718
 34 Cu    0.00164   -0.00162   -0.00012
 35 Cu    0.00183    0.00064   -0.00169
 36 Cu    0.00073   -0.00040    0.00263
 37 Cu   -0.00056   -0.00147    0.00100
 38 Cu    0.00038    0.00167    0.04229
 39 Cu    0.00118    0.00267    0.04425
 40 Cu   -0.00862   -0.00466   -0.05642
 41 Cu    0.00432   -0.00763   -0.04700
 42 Cu    0.00590   -0.00833   -0.04383
 43 Cu   -0.00053    0.00132    0.00133
 44 Cu   -0.00168    0.00022    0.00245
 45 Cu   -0.00260   -0.00309    0.00262
 46 Cu   -0.00199   -0.00216    0.00128
 47 Cu   -0.00051    0.00007    0.00054
 48 H    -0.01019   -0.00289    0.00969
 49 H     0.00669    0.00470   -0.01562
 50 H    -0.02605   -0.00631    0.01341
 51 H     0.01023   -0.03064    0.00197
 52 H    -0.00047   -0.02055    0.03339
 53 H    -0.01842   -0.03058    0.00357
 54 H     0.00009   -0.00505    0.01406
 55 H     0.00570    0.00113    0.01385
 56 H     0.01050   -0.03686    0.01773
 57 H    -0.00797    0.00662    0.00159
 58 H     0.00774   -0.01184    0.01673
 59 H    -0.00382   -0.01039    0.00844
 60 H    -0.00339   -0.00996   -0.00018
 61 H     0.00225   -0.02000   -0.01541
 62 H    -0.02422   -0.03116    0.00620
 63 H    -0.00398    0.00049    0.02540
 64 H     0.00193   -0.00982    0.01310
 65 H    -0.02383    0.02544   -0.00744
 66 O    -0.03145    0.06335    0.00961
 67 O    -0.02018   -0.00318   -0.02305
 68 O     0.01507    0.03929   -0.03323
 69 O    -0.00662    0.01545   -0.03354
 70 O    -0.02342   -0.00677    0.00418
 71 O    -0.00155   -0.01608    0.02339
 72 O     0.00680    0.03050   -0.02050
 73 O     0.02381   -0.04123    0.02892
 74 Cu   -0.00004    0.00081    0.03744
 75 Cu    0.00105    0.00244    0.04509
 76 Cu    0.00168    0.00184    0.04064
 77 Cu    0.00038    0.00010    0.04218
 78 Cu   -0.00053   -0.00255   -0.03380
 79 Cu    0.01364   -0.00279   -0.05806
 80 Cu   -0.00417   -0.02098   -0.04059
 81 Cu   -0.00040   -0.01100   -0.02653
 82 Cu   -0.00074   -0.00168    0.00145
 83 Cu   -0.00030    0.00048   -0.00310
 84 Cu    0.00079   -0.00044   -0.00160
 85 Cu   -0.00050   -0.00287   -0.00366
 86 Cu    0.00407   -0.00310    0.00031
 87 Cu    0.00083   -0.00173   -0.00422
 88 Cu    0.00064   -0.00116   -0.00063
 89 Cu   -0.00086   -0.00197   -0.00235
 90 Cu   -0.00130    0.00015    0.04551
 91 Cu   -0.00058    0.00217    0.03686
 92 Cu    0.00193    0.00267    0.03697
 93 Cu    0.00085   -0.00082    0.04349
 94 Cu   -0.00810   -0.01895   -0.03664
 95 Cu   -0.00074   -0.01092   -0.02606
 96 Cu   -0.01113   -0.00303   -0.04048
 97 Cu   -0.00065   -0.00217   -0.00372
 98 Cu    0.00182    0.00355   -0.00022
 99 Cu    0.00526   -0.00048   -0.00437
100 Cu    0.00365    0.00015    0.00289
101 Cu    0.00560   -0.00005   -0.00111
102 Cu    0.00442    0.00045    0.00022
103 Cu   -0.00130    0.00022    0.00058
104 Cu    0.00001   -0.00068    0.04353
105 Cu   -0.00099    0.00287    0.03668
106 Cu   -0.01082   -0.00285   -0.04067
107 Cu   -0.00305    0.00585   -0.05491
108 Cu    0.00107   -0.00001    0.00155
109 Cu    0.00213   -0.00103   -0.00006
110 Cu   -0.00182    0.00484    0.00058
111 Cu    0.00483   -0.00003   -0.00044
112 Cu    0.00131    0.00122    0.03970
113 Cu    0.00280    0.00026    0.04181
114 Cu   -0.00268   -0.01517   -0.06258
115 Cu    0.01254   -0.00835   -0.05139
116 Cu    0.00954   -0.01102   -0.03850
117 Cu   -0.00446    0.00066    0.00568
118 Cu   -0.00021    0.00203    0.00452
119 Cu   -0.00485   -0.00156   -0.00215
120 Cu   -0.00396    0.00338   -0.00434
121 Cu   -0.00242   -0.00361   -0.00799
122 H     0.02799   -0.05716    0.00608
123 H    -0.00638    0.00196    0.02230
124 H     0.00372   -0.00540   -0.00666
125 H    -0.03559   -0.00619   -0.00062
126 H     0.00110   -0.00122   -0.01467
127 H     0.01406    0.01137   -0.00969
128 H     0.00919    0.01395    0.00931
129 H     0.00822   -0.01461    0.01692
130 H     0.02313   -0.03608   -0.01469
131 H    -0.00452    0.00061   -0.02681
132 H     0.03267   -0.01208   -0.01966
133 H    -0.02657    0.00055    0.00344
134 H    -0.00579   -0.00052    0.00815
135 H    -0.01273    0.00021    0.00547
136 H    -0.01098   -0.00255    0.01841
137 H    -0.01423   -0.04476   -0.02203
138 H    -0.01719    0.01969   -0.00674
139 O     0.00014    0.01153   -0.02317
140 O     0.01168   -0.00506    0.00907
141 O     0.02544    0.00575   -0.02073
142 O    -0.08517    0.04887   -0.02653
143 O     0.01595   -0.00205    0.03537
144 O     0.01626   -0.00920   -0.01064
145 O    -0.05674    0.02305   -0.02065
146 O    -0.02597    0.01633    0.03513

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160713    1.468677   14.188223    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443568    3.690536   14.188389    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730496    1.472699   14.195594    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016125    3.691658   14.195594    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293195    4.420849   16.305031    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013688    2.200451   16.306585    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723382    4.424100   16.277698    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439170    2.194919   16.302018    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728833    5.923943   14.193542    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016721    8.145242   14.195366    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295248    5.917207   14.190675    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582422    8.151990   14.182104    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581349    6.652797   16.255116    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293404    8.876810   16.303070    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010706    6.649429   16.303217    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297865    1.467069   14.194082    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584303    3.698442   14.192541    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153959    4.423626   16.279233    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584865    2.198137   16.274648    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159905    5.921133   14.187302    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443103    8.142963   14.188014    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723041    8.877944   16.276359    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437896    6.646534   16.303674    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153024    8.874466   16.280142    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323593    1.748176   19.686251    ( 0.0000,  0.0000,  0.0000)
  49 H      7.412631    2.647792   18.553985    ( 0.0000,  0.0000,  0.0000)
  50 H      6.134124    2.380671   20.087387    ( 0.0000,  0.0000,  0.0000)
  51 H      3.059127    4.581272   19.675997    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200454    4.527789   18.573327    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781259    4.006531   19.694423    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380820    4.882087   18.534005    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696372    1.451419   20.055993    ( 0.0000,  0.0000,  0.0000)
  56 H      4.631658    3.166406   20.064725    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359199    6.174868   19.664882    ( 0.0000,  0.0000,  0.0000)
  58 H      7.562920    6.936288   18.581117    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798746    6.895329   19.996809    ( 0.0000,  0.0000,  0.0000)
  60 H      3.057383    9.059933   19.660637    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210086    8.947488   18.576581    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801731    8.463095   19.705472    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365695    9.347373   18.536495    ( 0.0000,  0.0000,  0.0000)
  64 H      4.885320    5.963665   20.270329    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814824    7.545154   20.287487    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514970    2.570209   19.558724    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062153    4.474380   19.570797    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333091    0.406389   19.550615    ( 0.0000,  0.0000,  0.0000)
  69 O      5.136206    2.320517   20.447856    ( 0.0000,  0.0000,  0.0000)
  70 O      7.741914    6.971967   19.567188    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065773    8.994582   19.576249    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326689    4.849109   19.548640    ( 0.0000,  0.0000,  0.0000)
  73 O      5.346530    6.770356   20.639562    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875447    1.471545   14.184673    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.157160    3.693102   14.193960    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445795    1.471838   14.196470    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733055    3.690179   14.195596    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008465    4.420590   16.318294    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726199    2.200393   16.316989    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443540    4.425625   16.269998    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153250    2.196388   16.299677    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447563    5.925551   14.194658    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731129    8.144236   14.198820    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009276    5.916016   14.199189    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291311    8.147100   14.191080    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294922    6.649272   16.286512    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006680    8.871841   16.323652    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726624    6.652241   16.317384    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009427    1.463351   14.200941    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292415    3.694891   14.190915    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866107    4.424263   16.288864    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295664    2.197157   16.287085    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877054    5.920713   14.189327    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160387    8.146453   14.183708    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438967    8.880343   16.284247    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155942    6.655238   16.289896    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866865    8.879239   16.266646    ( 0.0000,  0.0000,  0.0000)
 122 H      8.086886    1.724003   19.662902    ( 0.0000,  0.0000,  0.0000)
 123 H     15.032181    2.623830   18.571761    ( 0.0000,  0.0000,  0.0000)
 124 H     13.694483    2.395145   20.122313    ( 0.0000,  0.0000,  0.0000)
 125 H     10.616827    4.579385   19.725961    ( 0.0000,  0.0000,  0.0000)
 126 H     11.796434    4.477739   18.553970    ( 0.0000,  0.0000,  0.0000)
 127 H      8.627717    3.947611   19.860094    ( 0.0000,  0.0000,  0.0000)
 128 H     12.295840    1.476848   20.052937    ( 0.0000,  0.0000,  0.0000)
 129 H     12.199913    3.239473   20.034012    ( 0.0000,  0.0000,  0.0000)
 130 H      8.715701    5.552859   19.841244    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072593    7.076173   18.547248    ( 0.0000,  0.0000,  0.0000)
 132 H     13.852039    6.796765   20.066948    ( 0.0000,  0.0000,  0.0000)
 133 H     10.725587    8.993971   19.640167    ( 0.0000,  0.0000,  0.0000)
 134 H     11.899614    8.909678   18.551379    ( 0.0000,  0.0000,  0.0000)
 135 H      8.555286    8.409773   19.658017    ( 0.0000,  0.0000,  0.0000)
 136 H      9.121309    9.355896   18.522695    ( 0.0000,  0.0000,  0.0000)
 137 H     12.394245    5.866383   20.066478    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336060    7.565481   20.087117    ( 0.0000,  0.0000,  0.0000)
 139 O     15.161229    2.578216   19.576297    ( 0.0000,  0.0000,  0.0000)
 140 O     11.691921    4.481111   19.562643    ( 0.0000,  0.0000,  0.0000)
 141 O      9.093836    0.379340   19.534727    ( 0.0000,  0.0000,  0.0000)
 142 O     12.689707    2.352038   20.438808    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190540    7.015450   19.561505    ( 0.0000,  0.0000,  0.0000)
 144 O     11.749851    8.921925   19.558270    ( 0.0000,  0.0000,  0.0000)
 145 O      9.242826    4.714104   20.045212    ( 0.0000,  0.0000,  0.0000)
 146 O     12.840162    6.726528   20.440559    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:14:11  -3.74   +inf  -537.216084    3             
iter:   2  02:15:09  -4.17  -3.01  -537.201227    3             
iter:   3  02:16:06  -5.00  -3.12  -537.180550    2             
iter:   4  02:17:04  -4.93  -3.50  -537.177614    3             
iter:   5  02:18:01  -5.53  -3.69  -537.176353    3             
iter:   6  02:18:58  -5.84  -3.80  -537.176100    3             
iter:   7  02:19:56  -5.99  -3.96  -537.176132    2             
iter:   8  02:20:53  -6.39  -4.16  -537.176129    2             
iter:   9  02:21:50  -6.77  -4.28  -537.176095    2             
iter:  10  02:22:48  -6.86  -4.26  -537.175942    2             
iter:  11  02:23:45  -7.27  -4.48  -537.175945    2             
iter:  12  02:24:42  -7.31  -4.55  -537.175888    2             
iter:  13  02:25:40  -7.11  -4.62  -537.175900    2             
iter:  14  02:26:37  -7.63  -4.72  -537.175927    2             

Converged after 14 iterations.

Dipole moment: (92.549586, -23.897156, 0.955534) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.151835
Potential:     +923.394841
External:        +0.000000
XC:            -249.740696
Entropy (-ST):   -1.071328
Local:          +21.857427
--------------------------
Free energy:   -537.711591
Extrapolated:  -537.175927

Fermi level: -1.93654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02681    0.35575
  0   592     -2.01112    0.33914
  0   593     -1.91586    0.22425
  0   594     -1.90034    0.20525

  1   591     -2.08160    0.40505
  1   592     -2.01738    0.34589
  1   593     -1.99440    0.32038
  1   594     -1.97981    0.30326


No gap

Forces in eV/Ang:
  0 Cu   -0.00123   -0.00079    0.03580
  1 Cu    0.00176    0.00403    0.04561
  2 Cu    0.00223   -0.00014    0.04440
  3 Cu    0.00077    0.00111    0.04585
  4 Cu    0.00278   -0.00818   -0.04781
  5 Cu    0.00681   -0.00758   -0.03834
  6 Cu   -0.00209   -0.00813   -0.03206
  7 Cu   -0.00764   -0.01124   -0.03002
  8 Cu   -0.00085    0.00070    0.00057
  9 Cu   -0.00366    0.00159   -0.00353
 10 Cu   -0.00303   -0.00101   -0.00836
 11 Cu    0.00004    0.00335   -0.01188
 12 Cu    0.00221    0.00378    0.00885
 13 Cu   -0.00039   -0.00421    0.00721
 14 Cu   -0.00744    0.00380    0.00322
 15 Cu   -0.00645   -0.00012    0.00440
 16 Cu   -0.00013    0.00092    0.04508
 17 Cu   -0.00128    0.00112    0.03587
 18 Cu    0.00260    0.00043    0.03704
 19 Cu    0.00122   -0.00041    0.04033
 20 Cu   -0.01182   -0.01428   -0.05192
 21 Cu   -0.00988   -0.01233   -0.03432
 22 Cu   -0.00188   -0.00241   -0.04034
 23 Cu   -0.00213   -0.00109    0.00340
 24 Cu   -0.00180   -0.00448   -0.00118
 25 Cu   -0.00147   -0.00119    0.00038
 26 Cu    0.00143   -0.00260    0.00378
 27 Cu   -0.00108    0.00417    0.00134
 28 Cu    0.00011   -0.00253   -0.00151
 29 Cu   -0.00260    0.00406    0.00280
 30 Cu    0.00209   -0.00052    0.04474
 31 Cu    0.00041    0.00199    0.03600
 32 Cu   -0.00888    0.00283   -0.06170
 33 Cu   -0.00889   -0.00499   -0.05420
 34 Cu    0.00261    0.00094   -0.00861
 35 Cu    0.00190    0.00246   -0.00389
 36 Cu    0.00027   -0.00044    0.00097
 37 Cu    0.00186   -0.00373    0.00245
 38 Cu    0.00008    0.00113    0.04429
 39 Cu    0.00106    0.00242    0.04665
 40 Cu   -0.00926   -0.00410   -0.05440
 41 Cu    0.00433   -0.00751   -0.04533
 42 Cu    0.00480   -0.00862   -0.04304
 43 Cu    0.00272    0.00157    0.00335
 44 Cu   -0.00213   -0.00245    0.00237
 45 Cu   -0.00265   -0.00355    0.00480
 46 Cu   -0.00299    0.00175   -0.00007
 47 Cu   -0.00083   -0.00039   -0.00005
 48 H     0.02946   -0.05963   -0.00182
 49 H    -0.00056    0.01644   -0.01191
 50 H     0.01125    0.01178    0.00823
 51 H     0.00782   -0.02599   -0.00079
 52 H     0.02079   -0.00991   -0.10245
 53 H    -0.00067    0.01832   -0.00892
 54 H    -0.00371   -0.00228   -0.01175
 55 H     0.01879    0.02004    0.04761
 56 H     0.00487    0.00992    0.01886
 57 H    -0.04664    0.06228   -0.00638
 58 H    -0.00671   -0.01085   -0.01610
 59 H    -0.02259   -0.01336    0.02013
 60 H    -0.02263   -0.00783    0.01437
 61 H     0.01059   -0.03130    0.02225
 62 H     0.03013    0.06176   -0.01496
 63 H    -0.00270    0.00650   -0.02546
 64 H     0.01009    0.04143    0.01565
 65 H     0.03196   -0.08964    0.01960
 66 O     0.05568   -0.09760    0.01713
 67 O    -0.04758    0.01641    0.12538
 68 O    -0.04605   -0.06470    0.04937
 69 O    -0.03998   -0.08345   -0.05370
 70 O     0.01341    0.02906    0.01365
 71 O     0.01688    0.00613   -0.03404
 72 O     0.00463   -0.02625    0.02239
 73 O    -0.01463    0.01115   -0.01792
 74 Cu   -0.00104    0.00135    0.03950
 75 Cu    0.00096    0.00247    0.04628
 76 Cu    0.00184    0.00156    0.04301
 77 Cu    0.00003    0.00008    0.04314
 78 Cu    0.00012   -0.00406   -0.02951
 79 Cu    0.01306   -0.00321   -0.05333
 80 Cu   -0.00382   -0.02210   -0.03701
 81 Cu   -0.00005   -0.01114   -0.02208
 82 Cu   -0.00073    0.00166   -0.00911
 83 Cu   -0.00270    0.00011   -0.00817
 84 Cu   -0.00281    0.00390   -0.00836
 85 Cu   -0.00182   -0.00165   -0.00692
 86 Cu    0.00338   -0.00110    0.00127
 87 Cu    0.00442   -0.00473    0.00139
 88 Cu   -0.00024    0.00498    0.00040
 89 Cu   -0.00192   -0.00304    0.00362
 90 Cu   -0.00096   -0.00090    0.04733
 91 Cu   -0.00009    0.00190    0.03927
 92 Cu    0.00111    0.00202    0.03811
 93 Cu    0.00028   -0.00086    0.04574
 94 Cu   -0.00793   -0.01823   -0.03278
 95 Cu   -0.00104   -0.01178   -0.02301
 96 Cu   -0.01145   -0.00444   -0.03941
 97 Cu   -0.00399   -0.00321   -0.00471
 98 Cu    0.00038    0.00157   -0.00281
 99 Cu    0.00545    0.00010   -0.00214
100 Cu    0.00504    0.00096   -0.00207
101 Cu    0.00049    0.00291    0.00492
102 Cu    0.00112   -0.00069    0.00371
103 Cu    0.00268    0.00270    0.00246
104 Cu    0.00011    0.00040    0.04561
105 Cu   -0.00114    0.00307    0.03839
106 Cu   -0.01195   -0.00267   -0.03633
107 Cu   -0.00199    0.00442   -0.05161
108 Cu    0.00492   -0.00091   -0.00521
109 Cu    0.00530   -0.00041   -0.00268
110 Cu    0.00108    0.00350    0.01216
111 Cu    0.00154   -0.00181    0.00147
112 Cu    0.00121    0.00148    0.04119
113 Cu    0.00137    0.00028    0.04424
114 Cu   -0.00320   -0.01416   -0.05986
115 Cu    0.01199   -0.00805   -0.04733
116 Cu    0.00880   -0.00998   -0.03528
117 Cu   -0.00083   -0.00348    0.00052
118 Cu   -0.00391    0.00029   -0.00007
119 Cu    0.00113   -0.00270   -0.00116
120 Cu    0.00105    0.00178   -0.00170
121 Cu   -0.00028   -0.00450   -0.00465
122 H    -0.05530    0.07952   -0.00157
123 H    -0.01686   -0.00309   -0.06125
124 H    -0.15332    0.02168    0.03333
125 H     0.01290   -0.00045   -0.03868
126 H    -0.01568   -0.00477    0.02885
127 H    -0.02572   -0.04279   -0.02426
128 H    -0.02794    0.01916   -0.00351
129 H    -0.01822    0.02537   -0.04050
130 H    -0.01390    0.03297   -0.01772
131 H     0.01008   -0.00426    0.10445
132 H    -0.02999    0.01933    0.00237
133 H    -0.05036    0.00404   -0.00724
134 H    -0.00854   -0.00503   -0.01195
135 H     0.00661    0.03996    0.00178
136 H    -0.00578   -0.00322    0.01355
137 H    -0.07059   -0.06678   -0.04620
138 H    -0.08131    0.09541   -0.06840
139 O    -0.05273    0.06357    0.08176
140 O    -0.04935    0.00275    0.00146
141 O    -0.02725   -0.03998   -0.00392
142 O     0.16650   -0.03476   -0.02077
143 O     0.02822   -0.06760   -0.09196
144 O     0.06116    0.02701    0.02360
145 O     0.03423   -0.00372    0.03345
146 O     0.19990   -0.07000    0.11171

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160974    1.468766   14.188135    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443730    3.690574   14.188170    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730746    1.472727   14.195145    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016426    3.691795   14.195153    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293470    4.421066   16.305348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013842    2.200209   16.306283    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723341    4.424499   16.277700    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439241    2.194996   16.301739    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728979    5.923992   14.193842    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016982    8.145059   14.195099    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295208    5.917044   14.190334    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582615    8.152122   14.181536    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581556    6.653091   16.254831    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293363    8.876796   16.302869    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010607    6.649979   16.303731    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298110    1.467318   14.193219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584421    3.698746   14.192565    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154171    4.423718   16.279097    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585192    2.197867   16.274257    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160316    5.921237   14.187561    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443274    8.142900   14.188070    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723089    8.878072   16.276510    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437937    6.647069   16.303998    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153116    8.874871   16.280318    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326143    1.746497   19.684467    ( 0.0000,  0.0000,  0.0000)
  49 H      7.411253    2.648539   18.554150    ( 0.0000,  0.0000,  0.0000)
  50 H      6.135995    2.382658   20.088398    ( 0.0000,  0.0000,  0.0000)
  51 H      3.059095    4.585120   19.676997    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201840    4.533965   18.573915    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781647    4.007040   19.694419    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380835    4.882416   18.534310    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696293    1.453971   20.057387    ( 0.0000,  0.0000,  0.0000)
  56 H      4.633559    3.170510   20.067999    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358892    6.175409   19.664658    ( 0.0000,  0.0000,  0.0000)
  58 H      7.562356    6.939012   18.580151    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800483    6.897160   19.997155    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058472    9.063711   19.661223    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212709    8.950945   18.577434    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802640    8.463474   19.705933    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367176    9.346129   18.536652    ( 0.0000,  0.0000,  0.0000)
  64 H      4.885666    5.967835   20.268342    ( 0.0000,  0.0000,  0.0000)
  65 H      4.818550    7.546609   20.286842    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514687    2.569609   19.558609    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062460    4.479384   19.572955    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333418    0.405470   19.551546    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137130    2.322275   20.448379    ( 0.0000,  0.0000,  0.0000)
  70 O      7.743272    6.974296   19.566286    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067031    9.000375   19.576188    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327777    4.848469   19.549290    ( 0.0000,  0.0000,  0.0000)
  73 O      5.348366    6.772578   20.638957    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875475    1.471887   14.183777    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156909    3.693182   14.193603    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445603    1.472313   14.195842    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733069    3.690312   14.195160    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008773    4.420686   16.318026    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726736    2.200359   16.316893    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443715    4.426088   16.269330    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153468    2.196241   16.299484    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447390    5.925602   14.194283    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731020    8.144311   14.198365    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009452    5.916153   14.199211    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291540    8.147290   14.190744    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295019    6.649759   16.286667    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006764    8.872223   16.323611    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727144    6.652687   16.317103    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009763    1.463425   14.200341    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292813    3.694974   14.190707    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866460    4.424295   16.289606    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295672    2.197212   16.287053    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877260    5.920391   14.189194    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160111    8.146502   14.183329    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439573    8.880537   16.283764    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156426    6.655418   16.289372    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867194    8.879188   16.266388    ( 0.0000,  0.0000,  0.0000)
 122 H      8.086664    1.726563   19.663263    ( 0.0000,  0.0000,  0.0000)
 123 H     15.033524    2.623078   18.570690    ( 0.0000,  0.0000,  0.0000)
 124 H     13.698849    2.394554   20.121554    ( 0.0000,  0.0000,  0.0000)
 125 H     10.623276    4.579446   19.723602    ( 0.0000,  0.0000,  0.0000)
 126 H     11.800969    4.478592   18.554541    ( 0.0000,  0.0000,  0.0000)
 127 H      8.628268    3.947996   19.860496    ( 0.0000,  0.0000,  0.0000)
 128 H     12.299928    1.475519   20.052608    ( 0.0000,  0.0000,  0.0000)
 129 H     12.206354    3.235583   20.033808    ( 0.0000,  0.0000,  0.0000)
 130 H      8.717392    5.553724   19.845841    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073596    7.076549   18.548556    ( 0.0000,  0.0000,  0.0000)
 132 H     13.852227    6.799230   20.067591    ( 0.0000,  0.0000,  0.0000)
 133 H     10.726769    8.995817   19.640214    ( 0.0000,  0.0000,  0.0000)
 134 H     11.900946    8.909991   18.551340    ( 0.0000,  0.0000,  0.0000)
 135 H      8.556011    8.411398   19.658812    ( 0.0000,  0.0000,  0.0000)
 136 H      9.122993    9.357215   18.524309    ( 0.0000,  0.0000,  0.0000)
 137 H     12.395014    5.867731   20.066942    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336866    7.566967   20.086574    ( 0.0000,  0.0000,  0.0000)
 139 O     15.162839    2.577505   19.576426    ( 0.0000,  0.0000,  0.0000)
 140 O     11.695875    4.481564   19.562657    ( 0.0000,  0.0000,  0.0000)
 141 O      9.094585    0.380277   19.536238    ( 0.0000,  0.0000,  0.0000)
 142 O     12.697004    2.349351   20.439646    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191031    7.014954   19.560734    ( 0.0000,  0.0000,  0.0000)
 144 O     11.751698    8.923822   19.558742    ( 0.0000,  0.0000,  0.0000)
 145 O      9.244560    4.713642   20.048377    ( 0.0000,  0.0000,  0.0000)
 146 O     12.842841    6.727385   20.442240    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:28:13  -4.45   +inf  -537.181051    2             
iter:   2  02:29:10  -5.37  -3.56  -537.179788    3             
iter:   3  02:30:07  -5.98  -3.65  -537.178115    2             
iter:   4  02:31:05  -5.35  -3.84  -537.177606    2             
iter:   5  02:32:02  -6.17  -4.01  -537.177244    3             
iter:   6  02:32:59  -6.29  -4.17  -537.177149    2             
iter:   7  02:33:56  -6.38  -4.31  -537.177163    2             
iter:   8  02:34:54  -7.01  -4.40  -537.177123    2             
iter:   9  02:35:51  -6.89  -4.53  -537.177131    2             
iter:  10  02:36:48  -7.48  -4.62  -537.177074    1             

Converged after 10 iterations.

Dipole moment: (92.604651, -24.567070, 0.953769) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.030253
Potential:     +923.282903
External:        +0.000000
XC:            -249.774834
Entropy (-ST):   -1.071341
Local:          +21.880781
--------------------------
Free energy:   -537.712744
Extrapolated:  -537.177074

Fermi level: -1.93745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02765    0.35568
  0   592     -2.01215    0.33927
  0   593     -1.91670    0.22416
  0   594     -1.90138    0.20540

  1   591     -2.08254    0.40507
  1   592     -2.01821    0.34580
  1   593     -1.99556    0.32067
  1   594     -1.98066    0.30319


No gap

Forces in eV/Ang:
  0 Cu   -0.00114   -0.00093    0.03465
  1 Cu    0.00147    0.00406    0.04550
  2 Cu    0.00211   -0.00061    0.04319
  3 Cu    0.00115    0.00119    0.04547
  4 Cu    0.00325   -0.00790   -0.04969
  5 Cu    0.00730   -0.00695   -0.03998
  6 Cu   -0.00219   -0.00764   -0.03377
  7 Cu   -0.00785   -0.01042   -0.03271
  8 Cu   -0.00150    0.00086    0.00066
  9 Cu   -0.00284    0.00160   -0.00317
 10 Cu   -0.00322   -0.00114   -0.00650
 11 Cu   -0.00144    0.00288   -0.00951
 12 Cu    0.00260    0.00450    0.00496
 13 Cu    0.00230   -0.00428    0.00509
 14 Cu   -0.00540    0.00370    0.00536
 15 Cu   -0.00737   -0.00167    0.00233
 16 Cu   -0.00103    0.00090    0.04430
 17 Cu   -0.00178    0.00125    0.03370
 18 Cu    0.00271    0.00053    0.03653
 19 Cu    0.00072   -0.00047    0.03862
 20 Cu   -0.01243   -0.01429   -0.05402
 21 Cu   -0.01104   -0.01328   -0.03589
 22 Cu   -0.00190   -0.00365   -0.04098
 23 Cu   -0.00207   -0.00150    0.00234
 24 Cu   -0.00248   -0.00294    0.00134
 25 Cu   -0.00019    0.00041    0.00494
 26 Cu    0.00063   -0.00332    0.00945
 27 Cu   -0.00253    0.00439    0.00056
 28 Cu    0.00253   -0.00286   -0.00053
 29 Cu    0.00014    0.00394    0.00129
 30 Cu    0.00143   -0.00049    0.04339
 31 Cu   -0.00034    0.00180    0.03577
 32 Cu   -0.00942    0.00387   -0.06467
 33 Cu   -0.00793   -0.00489   -0.05574
 34 Cu    0.00234   -0.00008   -0.00408
 35 Cu    0.00239    0.00154   -0.00239
 36 Cu   -0.00256    0.00236    0.00181
 37 Cu    0.00150   -0.00433    0.00186
 38 Cu    0.00024    0.00155    0.04333
 39 Cu    0.00111    0.00237    0.04502
 40 Cu   -0.00901   -0.00461   -0.05628
 41 Cu    0.00429   -0.00804   -0.04676
 42 Cu    0.00557   -0.00914   -0.04372
 43 Cu    0.00117    0.00108    0.00222
 44 Cu   -0.00190   -0.00134    0.00250
 45 Cu   -0.00193   -0.00573    0.00502
 46 Cu   -0.00436    0.00179    0.00174
 47 Cu   -0.00216   -0.00256    0.00240
 48 H     0.01384   -0.03445    0.00029
 49 H     0.00085    0.01302   -0.01253
 50 H    -0.00367    0.00655    0.01024
 51 H     0.00816   -0.02562    0.00052
 52 H     0.01165   -0.00973   -0.03775
 53 H    -0.00789   -0.00415   -0.00339
 54 H    -0.00141   -0.00368    0.00077
 55 H     0.01316    0.01435    0.03313
 56 H     0.00877   -0.00727    0.01948
 57 H    -0.02934    0.03737   -0.00256
 58 H     0.00054   -0.00965   -0.00140
 59 H    -0.01175   -0.01176    0.01501
 60 H    -0.01234   -0.00555    0.00834
 61 H     0.00940   -0.02333    0.00533
 62 H     0.00568    0.01907   -0.00472
 63 H    -0.00168    0.00286   -0.00132
 64 H     0.00777    0.02200    0.01340
 65 H     0.00931   -0.03420    0.00627
 66 O     0.01331   -0.01741    0.01335
 67 O    -0.03942   -0.01036    0.04823
 68 O    -0.01872   -0.01400    0.00801
 69 O    -0.02266   -0.03715   -0.05144
 70 O    -0.00206    0.00519    0.00528
 71 O     0.00534   -0.01811   -0.00555
 72 O     0.00535    0.00226    0.00120
 73 O     0.00417   -0.01620    0.01405
 74 Cu   -0.00031    0.00079    0.03828
 75 Cu    0.00126    0.00238    0.04575
 76 Cu    0.00180    0.00141    0.04146
 77 Cu    0.00038    0.00003    0.04280
 78 Cu   -0.00016   -0.00303   -0.03153
 79 Cu    0.01351   -0.00276   -0.05570
 80 Cu   -0.00381   -0.02151   -0.03914
 81 Cu   -0.00012   -0.01093   -0.02478
 82 Cu   -0.00102    0.00056   -0.00318
 83 Cu   -0.00198    0.00059   -0.00526
 84 Cu   -0.00134    0.00203   -0.00493
 85 Cu   -0.00159   -0.00201   -0.00527
 86 Cu    0.00280   -0.00002    0.00435
 87 Cu    0.00217   -0.00283    0.00165
 88 Cu    0.00058    0.00240    0.00369
 89 Cu   -0.00204   -0.00218    0.00341
 90 Cu   -0.00102   -0.00022    0.04635
 91 Cu   -0.00044    0.00204    0.03761
 92 Cu    0.00174    0.00261    0.03750
 93 Cu    0.00068   -0.00081    0.04429
 94 Cu   -0.00822   -0.01873   -0.03546
 95 Cu   -0.00108   -0.01154   -0.02472
 96 Cu   -0.01115   -0.00422   -0.04047
 97 Cu   -0.00268   -0.00315   -0.00364
 98 Cu    0.00098    0.00219   -0.00112
 99 Cu    0.00510   -0.00039   -0.00279
100 Cu    0.00424    0.00043    0.00104
101 Cu    0.00156    0.00185    0.00392
102 Cu    0.00283   -0.00242    0.00503
103 Cu    0.00189    0.00103    0.00553
104 Cu    0.00010   -0.00036    0.04441
105 Cu   -0.00113    0.00297    0.03777
106 Cu   -0.01144   -0.00229   -0.03915
107 Cu   -0.00253    0.00533   -0.05272
108 Cu    0.00325   -0.00040   -0.00206
109 Cu    0.00394   -0.00080   -0.00204
110 Cu    0.00045    0.00352    0.00948
111 Cu    0.00116   -0.00168    0.00250
112 Cu    0.00128    0.00166    0.04033
113 Cu    0.00224    0.00033    0.04247
114 Cu   -0.00266   -0.01484   -0.06137
115 Cu    0.01240   -0.00846   -0.04955
116 Cu    0.00945   -0.01074   -0.03646
117 Cu   -0.00237   -0.00213    0.00383
118 Cu   -0.00208    0.00082    0.00292
119 Cu   -0.00108   -0.00303    0.00259
120 Cu   -0.00030    0.00210   -0.00041
121 Cu   -0.00268   -0.00311   -0.00234
122 H    -0.01682    0.01932    0.00296
123 H    -0.00996   -0.00231   -0.02292
124 H    -0.07680    0.00898    0.01451
125 H    -0.00391   -0.00403   -0.02300
126 H    -0.00401   -0.00301    0.00914
127 H    -0.00749   -0.01733   -0.01775
128 H    -0.00862    0.01700    0.00227
129 H    -0.00310    0.00368   -0.01522
130 H     0.00364    0.00246   -0.01208
131 H     0.00393   -0.00144    0.04433
132 H     0.00069    0.00763   -0.00758
133 H    -0.03778    0.00377   -0.00304
134 H    -0.00683   -0.00322   -0.00267
135 H    -0.00037    0.02277    0.00394
136 H    -0.00583   -0.00219    0.01693
137 H    -0.04535   -0.05369   -0.03418
138 H    -0.05143    0.05956   -0.04068
139 O    -0.02585    0.03612    0.02896
140 O    -0.01582   -0.00948    0.00699
141 O    -0.00253   -0.01978   -0.01416
142 O     0.04061    0.00358   -0.02072
143 O     0.02249   -0.03646   -0.02858
144 O     0.03808    0.00570    0.00454
145 O    -0.00730    0.00546   -0.00500
146 O     0.08984   -0.02735    0.07538

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160163    1.468790   14.188435    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442971    3.690703   14.188209    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729931    1.472668   14.195442    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015705    3.691708   14.195012    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293217    4.421153   16.304563    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013605    2.200463   16.307417    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722878    4.424042   16.277695    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438327    2.194678   16.302628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728562    5.923883   14.193171    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016460    8.145303   14.195611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295415    5.917446   14.190910    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582392    8.151828   14.183219    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580900    6.653135   16.254939    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293695    8.876668   16.303315    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010872    6.649274   16.302342    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297769    1.466919   14.194750    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584516    3.698294   14.192099    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153434    4.423783   16.279353    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584586    2.198145   16.275098    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159383    5.921207   14.187138    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442732    8.143046   14.187964    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722677    8.877348   16.276227    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437401    6.646253   16.303070    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152694    8.873744   16.279856    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320937    1.748376   19.688969    ( 0.0000,  0.0000,  0.0000)
  49 H      7.415309    2.647327   18.554648    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129503    2.377689   20.087408    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057955    4.574498   19.674402    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198983    4.518273   18.567646    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780478    4.006580   19.694073    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380582    4.881328   18.533398    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697467    1.448492   20.056556    ( 0.0000,  0.0000,  0.0000)
  56 H      4.629623    3.159274   20.060949    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359213    6.174464   19.664598    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567230    6.929767   18.581735    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798898    6.891298   19.996953    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055415    9.053328   19.660372    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206493    8.939509   18.574020    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801059    8.464256   19.704189    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363168    9.350044   18.536059    ( 0.0000,  0.0000,  0.0000)
  64 H      4.887181    5.959347   20.274755    ( 0.0000,  0.0000,  0.0000)
  65 H      4.810934    7.538428   20.289708    ( 0.0000,  0.0000,  0.0000)
  66 O      7.517777    2.568279   19.557546    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061427    4.465344   19.570678    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330869    0.406591   19.551288    ( 0.0000,  0.0000,  0.0000)
  69 O      5.133309    2.314580   20.440742    ( 0.0000,  0.0000,  0.0000)
  70 O      7.742292    6.968430   19.566433    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063059    8.983174   19.575870    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325936    4.848949   19.548720    ( 0.0000,  0.0000,  0.0000)
  73 O      5.343927    6.766337   20.642944    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875404    1.471349   14.185292    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.157318    3.693007   14.193765    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445888    1.471523   14.196951    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732777    3.689864   14.195765    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008302    4.420665   16.318817    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725742    2.200298   16.317419    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443142    4.425594   16.270977    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152753    2.196427   16.300199    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447429    5.925276   14.194814    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731088    8.144309   14.199373    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009194    5.915866   14.199210    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291162    8.146974   14.191440    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294928    6.649005   16.286545    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006811    8.871188   16.324084    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726071    6.652043   16.318463    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009190    1.463253   14.201512    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292091    3.694826   14.191078    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865735    4.424663   16.288721    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295760    2.196838   16.287417    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876840    5.920880   14.189433    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160463    8.146528   14.184507    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438157    8.879940   16.285214    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155229    6.655307   16.290656    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866144    8.879088   16.266591    ( 0.0000,  0.0000,  0.0000)
 122 H      8.085094    1.722453   19.662606    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028507    2.624627   18.569990    ( 0.0000,  0.0000,  0.0000)
 124 H     13.676815    2.397549   20.125754    ( 0.0000,  0.0000,  0.0000)
 125 H     10.604432    4.578928   19.729096    ( 0.0000,  0.0000,  0.0000)
 126 H     11.785335    4.475667   18.554989    ( 0.0000,  0.0000,  0.0000)
 127 H      8.627470    3.943241   19.861086    ( 0.0000,  0.0000,  0.0000)
 128 H     12.286575    1.480859   20.053542    ( 0.0000,  0.0000,  0.0000)
 129 H     12.187232    3.246896   20.032374    ( 0.0000,  0.0000,  0.0000)
 130 H      8.713803    5.551845   19.836530    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071357    7.075064   18.548088    ( 0.0000,  0.0000,  0.0000)
 132 H     13.852986    6.793776   20.064850    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721228    8.990621   19.639361    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897225    8.908446   18.551614    ( 0.0000,  0.0000,  0.0000)
 135 H      8.553681    8.407433   19.655422    ( 0.0000,  0.0000,  0.0000)
 136 H      9.118660    9.353280   18.519771    ( 0.0000,  0.0000,  0.0000)
 137 H     12.390376    5.861070   20.064223    ( 0.0000,  0.0000,  0.0000)
 138 H     12.331959    7.567454   20.084971    ( 0.0000,  0.0000,  0.0000)
 139 O     15.157104    2.581842   19.580986    ( 0.0000,  0.0000,  0.0000)
 140 O     11.681105    4.480239   19.564166    ( 0.0000,  0.0000,  0.0000)
 141 O      9.092080    0.374737   19.533288    ( 0.0000,  0.0000,  0.0000)
 142 O     12.679899    2.356693   20.435257    ( 0.0000,  0.0000,  0.0000)
 143 O     15.189928    7.016262   19.559898    ( 0.0000,  0.0000,  0.0000)
 144 O     11.748191    8.919632   19.557962    ( 0.0000,  0.0000,  0.0000)
 145 O      9.241954    4.713062   20.041842    ( 0.0000,  0.0000,  0.0000)
 146 O     12.840045    6.721225   20.443667    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:38:24  -3.56   +inf  -537.211657    3             
iter:   2  02:39:21  -4.33  -3.08  -537.197768    3             
iter:   3  02:40:19  -5.07  -3.16  -537.185834    3             
iter:   4  02:41:16  -4.83  -3.43  -537.180355    3             
iter:   5  02:42:13  -5.22  -3.59  -537.178377    2             
iter:   6  02:43:11  -5.67  -3.69  -537.177769    3             
iter:   7  02:44:08  -5.96  -3.82  -537.177574    2             
iter:   8  02:45:06  -5.79  -3.96  -537.177618    3             
iter:   9  02:46:03  -6.38  -4.13  -537.177432    2             
iter:  10  02:47:00  -6.50  -4.28  -537.177349    2             
iter:  11  02:47:58  -6.65  -4.42  -537.177268    2             
iter:  12  02:48:55  -7.29  -4.60  -537.177264    2             
iter:  13  02:49:53  -7.51  -4.63  -537.177319    2             

Converged after 13 iterations.

Dipole moment: (92.368945, -22.695028, 0.952831) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.250540
Potential:     +923.460587
External:        +0.000000
XC:            -249.702994
Entropy (-ST):   -1.071344
Local:          +21.851301
--------------------------
Free energy:   -537.712991
Extrapolated:  -537.177319

Fermi level: -1.93730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02756    0.35574
  0   592     -2.01188    0.33913
  0   593     -1.91674    0.22439
  0   594     -1.90101    0.20512

  1   591     -2.08239    0.40507
  1   592     -2.01812    0.34586
  1   593     -1.99490    0.32008
  1   594     -1.98071    0.30342


No gap

Forces in eV/Ang:
  0 Cu   -0.00060   -0.00037    0.03718
  1 Cu    0.00230    0.00417    0.04705
  2 Cu    0.00257   -0.00020    0.04619
  3 Cu    0.00180    0.00120    0.04758
  4 Cu    0.00271   -0.00859   -0.04783
  5 Cu    0.00650   -0.00754   -0.03692
  6 Cu   -0.00202   -0.00926   -0.03128
  7 Cu   -0.00715   -0.01062   -0.02792
  8 Cu    0.00048    0.00000    0.00193
  9 Cu   -0.00314    0.00066    0.00022
 10 Cu   -0.00187   -0.00004   -0.00548
 11 Cu    0.00194    0.00295   -0.00815
 12 Cu    0.00160    0.00227    0.01134
 13 Cu   -0.00297   -0.00381    0.00560
 14 Cu   -0.00678    0.00298    0.00345
 15 Cu   -0.00363    0.00085    0.00125
 16 Cu    0.00005    0.00027    0.04573
 17 Cu   -0.00120    0.00087    0.03600
 18 Cu    0.00336   -0.00000    0.03833
 19 Cu    0.00148   -0.00052    0.04118
 20 Cu   -0.01168   -0.01347   -0.04862
 21 Cu   -0.00913   -0.01229   -0.03373
 22 Cu   -0.00220   -0.00293   -0.03940
 23 Cu   -0.00205   -0.00038    0.00557
 24 Cu   -0.00067   -0.00482   -0.00269
 25 Cu   -0.00303   -0.00303   -0.00238
 26 Cu    0.00084   -0.00119   -0.00389
 27 Cu    0.00242    0.00167    0.00412
 28 Cu   -0.00289   -0.00221    0.00204
 29 Cu   -0.00492    0.00399    0.00535
 30 Cu    0.00202    0.00015    0.04541
 31 Cu    0.00024    0.00231    0.03666
 32 Cu   -0.00943    0.00327   -0.05752
 33 Cu   -0.00908   -0.00513   -0.05271
 34 Cu    0.00209    0.00169   -0.01252
 35 Cu    0.00056    0.00267   -0.00171
 36 Cu    0.00148   -0.00188   -0.00059
 37 Cu    0.00296   -0.00253    0.00241
 38 Cu    0.00034    0.00129    0.04598
 39 Cu    0.00146    0.00244    0.04821
 40 Cu   -0.00962   -0.00391   -0.05239
 41 Cu    0.00430   -0.00687   -0.04388
 42 Cu    0.00441   -0.00845   -0.04240
 43 Cu    0.00470    0.00085    0.00496
 44 Cu   -0.00167   -0.00344    0.00220
 45 Cu   -0.00212   -0.00017    0.00498
 46 Cu   -0.00218    0.00120    0.00075
 47 Cu   -0.00034    0.00209    0.00187
 48 H    -0.04172    0.04327   -0.00573
 49 H    -0.00193    0.01648   -0.07066
 50 H     0.06858   -0.00128   -0.02375
 51 H     0.02350   -0.02726    0.00503
 52 H    -0.00060   -0.01930    0.07550
 53 H    -0.02269   -0.00481   -0.00257
 54 H    -0.00573   -0.00020    0.01533
 55 H    -0.04718   -0.11980   -0.02814
 56 H    -0.05694    0.08730   -0.02210
 57 H    -0.06739    0.09143   -0.01237
 58 H    -0.03498   -0.01204   -0.08785
 59 H    -0.00774   -0.01025    0.00048
 60 H    -0.03231   -0.01339    0.01464
 61 H     0.00090   -0.03703    0.09088
 62 H    -0.00836    0.00953   -0.00305
 63 H    -0.00477    0.00583    0.01978
 64 H    -0.03113   -0.02378   -0.01475
 65 H     0.00811   -0.05621   -0.00009
 66 O    -0.00256   -0.02516    0.08987
 67 O    -0.03581    0.06589   -0.05779
 68 O    -0.00220   -0.00135   -0.00947
 69 O     0.04477   -0.00255    0.12937
 70 O    -0.00286    0.03575    0.11033
 71 O     0.04081    0.01602   -0.10156
 72 O     0.02389   -0.00157   -0.01176
 73 O     0.07984    0.03746    0.00544
 74 Cu   -0.00131    0.00143    0.04005
 75 Cu    0.00014    0.00275    0.04755
 76 Cu    0.00175    0.00208    0.04327
 77 Cu   -0.00029    0.00047    0.04389
 78 Cu   -0.00017   -0.00458   -0.02848
 79 Cu    0.01262   -0.00243   -0.05024
 80 Cu   -0.00441   -0.02224   -0.03490
 81 Cu   -0.00004   -0.01090   -0.01982
 82 Cu   -0.00059    0.00260   -0.01255
 83 Cu   -0.00431    0.00003   -0.00540
 84 Cu   -0.00488    0.00471   -0.00814
 85 Cu   -0.00073   -0.00006   -0.00451
 86 Cu    0.00293   -0.00292   -0.00025
 87 Cu    0.00564   -0.00618    0.00335
 88 Cu   -0.00064    0.00459   -0.00055
 89 Cu   -0.00059   -0.00293    0.00577
 90 Cu   -0.00181   -0.00069    0.04890
 91 Cu   -0.00049    0.00185    0.04090
 92 Cu    0.00068    0.00188    0.03919
 93 Cu   -0.00022   -0.00117    0.04671
 94 Cu   -0.00784   -0.01826   -0.03024
 95 Cu   -0.00130   -0.01236   -0.02164
 96 Cu   -0.01180   -0.00458   -0.03805
 97 Cu   -0.00442   -0.00163   -0.00118
 98 Cu   -0.00009   -0.00045   -0.00119
 99 Cu    0.00385    0.00053    0.00113
100 Cu    0.00469    0.00147   -0.00317
101 Cu   -0.00075    0.00215    0.00326
102 Cu   -0.00174    0.00255    0.00290
103 Cu    0.00337    0.00306   -0.00177
104 Cu   -0.00044    0.00018    0.04715
105 Cu   -0.00137    0.00322    0.03997
106 Cu   -0.01221   -0.00315   -0.03329
107 Cu   -0.00184    0.00349   -0.05073
108 Cu    0.00619   -0.00090   -0.00437
109 Cu    0.00539   -0.00078    0.00017
110 Cu    0.00200    0.00371    0.01348
111 Cu   -0.00168   -0.00054    0.00620
112 Cu    0.00129    0.00105    0.04168
113 Cu    0.00148   -0.00009    0.04446
114 Cu   -0.00361   -0.01324   -0.05622
115 Cu    0.01205   -0.00808   -0.04459
116 Cu    0.00866   -0.01069   -0.03427
117 Cu    0.00089   -0.00410    0.00134
118 Cu   -0.00512   -0.00140   -0.00199
119 Cu    0.00372   -0.00046   -0.00310
120 Cu    0.00064    0.00046   -0.00303
121 Cu    0.00297   -0.00467    0.00037
122 H    -0.00755    0.01922   -0.00130
123 H     0.00610   -0.00565    0.15549
124 H     0.04169    0.03603   -0.02893
125 H    -0.02096    0.00886   -0.04142
126 H    -0.02106   -0.00421    0.04509
127 H    -0.00288   -0.00724   -0.02182
128 H    -0.02717    0.00238   -0.01444
129 H    -0.01911    0.05150   -0.05760
130 H    -0.00750    0.01842   -0.00978
131 H     0.00267    0.00276    0.03405
132 H    -0.09265    0.01047    0.03224
133 H     0.01067   -0.00738   -0.01090
134 H     0.00097   -0.00815   -0.03555
135 H    -0.01705   -0.01079    0.01261
136 H    -0.00654   -0.00822    0.06018
137 H    -0.01809    0.01758    0.00184
138 H     0.03969   -0.09072    0.01833
139 O     0.01315   -0.04660   -0.15531
140 O    -0.00977   -0.01422   -0.02468
141 O     0.00970    0.02285   -0.05709
142 O    -0.03034   -0.05431    0.08579
143 O     0.05963   -0.12087   -0.01153
144 O    -0.01059    0.03348    0.06280
145 O    -0.01817   -0.03069    0.04880
146 O     0.07905    0.06455   -0.07639

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu  H Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160552    1.468778   14.188291    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443335    3.690641   14.188190    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730322    1.472696   14.195300    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016051    3.691749   14.195079    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293338    4.421112   16.304940    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013719    2.200341   16.306873    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723100    4.424261   16.277698    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438765    2.194831   16.302201    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728762    5.923935   14.193493    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016710    8.145186   14.195366    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295316    5.917253   14.190634    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582499    8.151969   14.182412    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581214    6.653114   16.254887    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293536    8.876730   16.303101    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010745    6.649612   16.303008    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297932    1.467110   14.194016    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584470    3.698511   14.192322    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153787    4.423752   16.279230    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584877    2.198012   16.274695    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159830    5.921221   14.187341    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442992    8.142976   14.188015    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722875    8.877695   16.276363    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437658    6.646644   16.303515    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152896    8.874285   16.280077    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323434    1.747475   19.686810    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413364    2.647908   18.554409    ( 0.0000,  0.0000,  0.0000)
  50 H      6.132617    2.380072   20.087883    ( 0.0000,  0.0000,  0.0000)
  51 H      3.058502    4.579592   19.675647    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200353    4.525799   18.570653    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781039    4.006801   19.694239    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380703    4.881850   18.533835    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696904    1.451120   20.056955    ( 0.0000,  0.0000,  0.0000)
  56 H      4.631511    3.164663   20.064330    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359059    6.174917   19.664627    ( 0.0000,  0.0000,  0.0000)
  58 H      7.564892    6.934201   18.580975    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799658    6.894110   19.997050    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056882    9.058308   19.660780    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209474    8.944994   18.575658    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801817    8.463881   19.705026    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365090    9.348166   18.536343    ( 0.0000,  0.0000,  0.0000)
  64 H      4.886455    5.963418   20.271679    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814587    7.542352   20.288333    ( 0.0000,  0.0000,  0.0000)
  66 O      7.516295    2.568917   19.558056    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061922    4.472078   19.571770    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332091    0.406053   19.551411    ( 0.0000,  0.0000,  0.0000)
  69 O      5.135142    2.318270   20.444405    ( 0.0000,  0.0000,  0.0000)
  70 O      7.742762    6.971244   19.566362    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064964    8.991424   19.576023    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326819    4.848719   19.548993    ( 0.0000,  0.0000,  0.0000)
  73 O      5.346056    6.769331   20.641032    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875438    1.471607   14.184565    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.157122    3.693091   14.193687    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445751    1.471902   14.196419    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732917    3.690079   14.195475    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008528    4.420675   16.318438    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726219    2.200327   16.317166    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443417    4.425831   16.270187    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153096    2.196338   16.299856    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447410    5.925432   14.194559    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731056    8.144310   14.198889    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009318    5.916003   14.199210    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291343    8.147125   14.191106    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294972    6.649367   16.286603    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006788    8.871685   16.323857    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726585    6.652352   16.317810    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009465    1.463336   14.200950    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292437    3.694897   14.190900    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866083    4.424486   16.289145    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295718    2.197018   16.287242    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877042    5.920646   14.189318    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160294    8.146516   14.183942    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438836    8.880227   16.284518    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155803    6.655360   16.290040    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866648    8.879136   16.266494    ( 0.0000,  0.0000,  0.0000)
 122 H      8.085847    1.724424   19.662921    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030913    2.623884   18.570326    ( 0.0000,  0.0000,  0.0000)
 124 H     13.687383    2.396112   20.123740    ( 0.0000,  0.0000,  0.0000)
 125 H     10.613470    4.579176   19.726461    ( 0.0000,  0.0000,  0.0000)
 126 H     11.792833    4.477070   18.554774    ( 0.0000,  0.0000,  0.0000)
 127 H      8.627853    3.945521   19.860803    ( 0.0000,  0.0000,  0.0000)
 128 H     12.292979    1.478298   20.053094    ( 0.0000,  0.0000,  0.0000)
 129 H     12.196404    3.241470   20.033062    ( 0.0000,  0.0000,  0.0000)
 130 H      8.715524    5.552746   19.840996    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072431    7.075776   18.548312    ( 0.0000,  0.0000,  0.0000)
 132 H     13.852622    6.796392   20.066164    ( 0.0000,  0.0000,  0.0000)
 133 H     10.723886    8.993113   19.639770    ( 0.0000,  0.0000,  0.0000)
 134 H     11.899009    8.909187   18.551483    ( 0.0000,  0.0000,  0.0000)
 135 H      8.554799    8.409335   19.657048    ( 0.0000,  0.0000,  0.0000)
 136 H      9.120738    9.355167   18.521948    ( 0.0000,  0.0000,  0.0000)
 137 H     12.392600    5.864264   20.065527    ( 0.0000,  0.0000,  0.0000)
 138 H     12.334313    7.567221   20.085740    ( 0.0000,  0.0000,  0.0000)
 139 O     15.159854    2.579762   19.578799    ( 0.0000,  0.0000,  0.0000)
 140 O     11.688189    4.480875   19.563442    ( 0.0000,  0.0000,  0.0000)
 141 O      9.093282    0.377394   19.534703    ( 0.0000,  0.0000,  0.0000)
 142 O     12.688103    2.353172   20.437362    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190457    7.015635   19.560299    ( 0.0000,  0.0000,  0.0000)
 144 O     11.749873    8.921641   19.558336    ( 0.0000,  0.0000,  0.0000)
 145 O      9.243204    4.713340   20.044976    ( 0.0000,  0.0000,  0.0000)
 146 O     12.841386    6.724179   20.442983    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:51:28  -4.16   +inf  -537.193493    3             
iter:   2  02:52:26  -4.60  -3.25  -537.190050    3             
iter:   3  02:53:23  -5.45  -3.32  -537.180579    2             
iter:   4  02:54:20  -5.17  -3.78  -537.179492    3             
iter:   5  02:55:18  -5.92  -3.87  -537.179003    2             
iter:   6  02:56:15  -6.02  -4.00  -537.178771    2             
iter:   7  02:57:12  -6.41  -4.17  -537.178753    2             
iter:   8  02:58:10  -6.55  -4.26  -537.178683    2             
iter:   9  02:59:07  -6.79  -4.42  -537.178604    2             
iter:  10  03:00:04  -7.45  -4.52  -537.178652    2             

Converged after 10 iterations.

Dipole moment: (92.483404, -23.612769, 0.952084) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.256330
Potential:     +923.461524
External:        +0.000000
XC:            -249.727544
Entropy (-ST):   -1.071319
Local:          +21.879358
--------------------------
Free energy:   -537.714311
Extrapolated:  -537.178652

Fermi level: -1.93764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02789    0.35572
  0   592     -2.01228    0.33920
  0   593     -1.91690    0.22417
  0   594     -1.90155    0.20536

  1   591     -2.08274    0.40508
  1   592     -2.01845    0.34585
  1   593     -1.99553    0.32041
  1   594     -1.98086    0.30320


No gap

Forces in eV/Ang:
  0 Cu   -0.00117   -0.00124    0.03618
  1 Cu    0.00190    0.00407    0.04640
  2 Cu    0.00205   -0.00075    0.04517
  3 Cu    0.00086    0.00120    0.04684
  4 Cu    0.00287   -0.00823   -0.04797
  5 Cu    0.00661   -0.00748   -0.03840
  6 Cu   -0.00188   -0.00873   -0.03108
  7 Cu   -0.00733   -0.01064   -0.02929
  8 Cu   -0.00025    0.00045    0.00140
  9 Cu   -0.00245    0.00117   -0.00098
 10 Cu   -0.00173   -0.00085   -0.00505
 11 Cu    0.00087    0.00305   -0.00723
 12 Cu    0.00030    0.00555    0.00540
 13 Cu   -0.00201   -0.00361    0.00600
 14 Cu   -0.00685    0.00423    0.00605
 15 Cu   -0.00792    0.00033    0.00545
 16 Cu   -0.00057    0.00106    0.04474
 17 Cu   -0.00165    0.00128    0.03478
 18 Cu    0.00266    0.00085    0.03741
 19 Cu    0.00089   -0.00042    0.03988
 20 Cu   -0.01197   -0.01360   -0.05079
 21 Cu   -0.01020   -0.01262   -0.03404
 22 Cu   -0.00193   -0.00333   -0.03905
 23 Cu   -0.00113   -0.00104    0.00565
 24 Cu   -0.00127   -0.00385    0.00086
 25 Cu   -0.00145   -0.00140    0.00366
 26 Cu    0.00081   -0.00216    0.00465
 27 Cu   -0.00114    0.00268    0.00193
 28 Cu   -0.00168   -0.00403   -0.00096
 29 Cu   -0.00374    0.00403    0.00411
 30 Cu    0.00187   -0.00064    0.04457
 31 Cu    0.00009    0.00187    0.03645
 32 Cu   -0.00936    0.00352   -0.05976
 33 Cu   -0.00872   -0.00501   -0.05442
 34 Cu    0.00266    0.00101   -0.00688
 35 Cu    0.00180    0.00185   -0.00031
 36 Cu   -0.00136   -0.00204    0.00594
 37 Cu    0.00241   -0.00368    0.00050
 38 Cu    0.00007    0.00178    0.04486
 39 Cu    0.00097    0.00240    0.04667
 40 Cu   -0.00956   -0.00435   -0.05511
 41 Cu    0.00406   -0.00744   -0.04517
 42 Cu    0.00475   -0.00858   -0.04324
 43 Cu    0.00341    0.00081    0.00308
 44 Cu   -0.00073   -0.00232    0.00250
 45 Cu   -0.00206   -0.00504    0.00780
 46 Cu   -0.00065    0.00077    0.00426
 47 Cu   -0.00207    0.00217    0.00606
 48 H    -0.01425    0.00723   -0.00323
 49 H    -0.00328    0.01443   -0.04158
 50 H     0.03760    0.00324   -0.00846
 51 H     0.01711   -0.02429    0.00606
 52 H     0.00757   -0.01019    0.02445
 53 H    -0.01490   -0.00483   -0.00236
 54 H    -0.00323   -0.00130    0.00812
 55 H    -0.01736   -0.05283    0.00108
 56 H    -0.02760    0.05090   -0.00220
 57 H    -0.04807    0.06573   -0.00852
 58 H    -0.02047   -0.00663   -0.04606
 59 H    -0.00885   -0.00965    0.00727
 60 H    -0.02029   -0.00527    0.01326
 61 H     0.00827   -0.02483    0.05200
 62 H    -0.00022    0.01310   -0.00372
 63 H    -0.00071    0.00118    0.00943
 64 H    -0.01309    0.00278   -0.00242
 65 H     0.01045   -0.04040    0.00164
 66 O     0.00746   -0.02503    0.04757
 67 O    -0.04265    0.00758   -0.00220
 68 O    -0.01462   -0.01108   -0.00075
 69 O     0.01032   -0.02509    0.02363
 70 O     0.00231    0.01182    0.05315
 71 O     0.02061   -0.01879   -0.05066
 72 O     0.01155   -0.00129   -0.00579
 73 O     0.03473    0.00692    0.01492
 74 Cu   -0.00067    0.00090    0.03943
 75 Cu    0.00117    0.00258    0.04683
 76 Cu    0.00161    0.00153    0.04261
 77 Cu   -0.00006    0.00018    0.04348
 78 Cu   -0.00036   -0.00375   -0.02905
 79 Cu    0.01276   -0.00276   -0.05187
 80 Cu   -0.00376   -0.02186   -0.03724
 81 Cu    0.00011   -0.01123   -0.02205
 82 Cu   -0.00130    0.00177   -0.00640
 83 Cu   -0.00404    0.00062   -0.00400
 84 Cu   -0.00398    0.00296   -0.00549
 85 Cu   -0.00227   -0.00079   -0.00415
 86 Cu    0.00354   -0.00259    0.00713
 87 Cu    0.00674   -0.00449    0.00673
 88 Cu    0.00104    0.00546    0.00373
 89 Cu   -0.00019   -0.00276    0.00261
 90 Cu   -0.00090   -0.00023    0.04784
 91 Cu   -0.00020    0.00194    0.03962
 92 Cu    0.00147    0.00248    0.03830
 93 Cu    0.00071   -0.00100    0.04582
 94 Cu   -0.00778   -0.01855   -0.03297
 95 Cu   -0.00109   -0.01161   -0.02279
 96 Cu   -0.01140   -0.00415   -0.03991
 97 Cu   -0.00455   -0.00225   -0.00084
 98 Cu   -0.00072    0.00060   -0.00058
 99 Cu    0.00347    0.00021   -0.00123
100 Cu    0.00404    0.00103   -0.00185
101 Cu   -0.00180    0.00106    0.00906
102 Cu   -0.00013    0.00092    0.00901
103 Cu    0.00163    0.00214    0.00409
104 Cu    0.00035   -0.00029    0.04635
105 Cu   -0.00115    0.00307    0.03935
106 Cu   -0.01178   -0.00300   -0.03654
107 Cu   -0.00236    0.00417   -0.05009
108 Cu    0.00422   -0.00096   -0.00302
109 Cu    0.00471   -0.00101   -0.00096
110 Cu    0.00211    0.00460    0.01004
111 Cu   -0.00055   -0.00058    0.00676
112 Cu    0.00121    0.00159    0.04075
113 Cu    0.00182    0.00024    0.04357
114 Cu   -0.00308   -0.01381   -0.05801
115 Cu    0.01229   -0.00831   -0.04612
116 Cu    0.00902   -0.01055   -0.03404
117 Cu   -0.00063   -0.00338    0.00450
118 Cu   -0.00381   -0.00054    0.00226
119 Cu    0.00259   -0.00393    0.00089
120 Cu    0.00283    0.00169   -0.00080
121 Cu    0.00116   -0.00497   -0.00233
122 H    -0.01175    0.02057    0.00132
123 H    -0.00019   -0.00368    0.07141
124 H    -0.00550    0.02173   -0.01008
125 H    -0.00622    0.00023   -0.03487
126 H    -0.00593   -0.00446    0.02725
127 H    -0.00484   -0.01064   -0.02116
128 H    -0.01162    0.00635   -0.00759
129 H    -0.00668    0.02725   -0.03866
130 H    -0.00211    0.01308   -0.00789
131 H     0.00546    0.00149    0.03836
132 H    -0.05124    0.00958    0.01532
133 H    -0.00960    0.00106   -0.00711
134 H    -0.00159   -0.00391   -0.01999
135 H    -0.00777    0.00814    0.01025
136 H    -0.00521   -0.00340    0.04107
137 H    -0.02693   -0.01144   -0.01243
138 H    -0.00109   -0.02117   -0.00804
139 O    -0.00842    0.00006   -0.05703
140 O    -0.00940   -0.02225   -0.00899
141 O     0.00054   -0.00147   -0.03621
142 O     0.01223   -0.02926    0.02877
143 O     0.04024   -0.08055   -0.02332
144 O     0.01422    0.01760    0.03017
145 O    -0.00063   -0.01596    0.01467
146 O     0.08880    0.01710    0.00894

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160188    1.469153   14.188840    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442793    3.691067   14.188366    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729882    1.472802   14.195464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015837    3.691976   14.194637    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293402    4.421883   16.305448    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013546    2.200536   16.308850    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722291    4.424663   16.278733    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437557    2.194931   16.303806    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728706    5.923966   14.193796    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016581    8.145131   14.196125    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295428    5.917455   14.191228    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582482    8.151931   14.183955    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580840    6.653810   16.255514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293768    8.876625   16.304197    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010750    6.649795   16.303455    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297933    1.467066   14.194683    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584743    3.698485   14.192146    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153339    4.423916   16.280065    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584849    2.198121   16.275559    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159706    5.921557   14.187509    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442876    8.143113   14.188294    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722440    8.877088   16.277292    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437445    6.646570   16.303703    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152649    8.874052   16.280444    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318220    1.750349   19.689265    ( 0.0000,  0.0000,  0.0000)
  49 H      7.416652    2.648559   18.554025    ( 0.0000,  0.0000,  0.0000)
  50 H      6.131231    2.377251   20.086394    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057156    4.572124   19.674965    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200121    4.517671   18.569494    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779565    4.006314   19.693967    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380734    4.880845   18.534431    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696157    1.443557   20.057167    ( 0.0000,  0.0000,  0.0000)
  56 H      4.626873    3.162070   20.060167    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357647    6.176126   19.663995    ( 0.0000,  0.0000,  0.0000)
  58 H      7.570677    6.925180   18.581403    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801740    6.889655   19.997901    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055005    9.050106   19.661261    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207488    8.933842   18.575937    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800561    8.464313   19.704101    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362829    9.351257   18.538013    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888369    5.959360   20.277618    ( 0.0000,  0.0000,  0.0000)
  65 H      4.813241    7.535432   20.291206    ( 0.0000,  0.0000,  0.0000)
  66 O      7.517737    2.567563   19.557678    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060869    4.464858   19.571004    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330428    0.407299   19.551556    ( 0.0000,  0.0000,  0.0000)
  69 O      5.133932    2.312577   20.441355    ( 0.0000,  0.0000,  0.0000)
  70 O      7.744205    6.968124   19.568775    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062543    8.978731   19.574883    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327299    4.848057   19.548503    ( 0.0000,  0.0000,  0.0000)
  73 O      5.349699    6.765057   20.644937    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875306    1.471542   14.185017    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156936    3.693094   14.193605    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445598    1.471849   14.196910    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732554    3.689906   14.195691    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008552    4.420801   16.319754    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726219    2.200130   16.318479    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443066    4.426366   16.271357    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152708    2.196425   16.300809    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446957    5.925298   14.195115    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730955    8.144483   14.199771    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009313    5.916084   14.199502    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291506    8.147303   14.191456    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294863    6.649355   16.287535    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006875    8.871342   16.325145    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725991    6.652504   16.319585    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009494    1.463359   14.201629    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292415    3.695066   14.191319    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865905    4.425355   16.290281    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295905    2.196923   16.288234    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876853    5.920745   14.190060    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160078    8.146661   14.185146    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438286    8.879763   16.285867    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155410    6.655813   16.291473    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866242    8.878953   16.266810    ( 0.0000,  0.0000,  0.0000)
 122 H      8.084508    1.722085   19.662646    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026397    2.624509   18.574876    ( 0.0000,  0.0000,  0.0000)
 124 H     13.671535    2.399785   20.126049    ( 0.0000,  0.0000,  0.0000)
 125 H     10.598569    4.577737   19.728572    ( 0.0000,  0.0000,  0.0000)
 126 H     11.780203    4.474609   18.556601    ( 0.0000,  0.0000,  0.0000)
 127 H      8.627342    3.939507   19.863230    ( 0.0000,  0.0000,  0.0000)
 128 H     12.282146    1.482224   20.052719    ( 0.0000,  0.0000,  0.0000)
 129 H     12.182570    3.251428   20.027815    ( 0.0000,  0.0000,  0.0000)
 130 H      8.715538    5.550906   19.839146    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071601    7.075028   18.549622    ( 0.0000,  0.0000,  0.0000)
 132 H     13.850760    6.794142   20.065049    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720357    8.989997   19.638075    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897221    8.907538   18.550008    ( 0.0000,  0.0000,  0.0000)
 135 H      8.553058    8.405129   19.655208    ( 0.0000,  0.0000,  0.0000)
 136 H      9.118439    9.352814   18.520567    ( 0.0000,  0.0000,  0.0000)
 137 H     12.390202    5.861878   20.064462    ( 0.0000,  0.0000,  0.0000)
 138 H     12.333354    7.564354   20.084827    ( 0.0000,  0.0000,  0.0000)
 139 O     15.156605    2.581055   19.578784    ( 0.0000,  0.0000,  0.0000)
 140 O     11.677995    4.478796   19.564738    ( 0.0000,  0.0000,  0.0000)
 141 O      9.093721    0.375215   19.531988    ( 0.0000,  0.0000,  0.0000)
 142 O     12.674180    2.356324   20.436275    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191199    7.013741   19.558574    ( 0.0000,  0.0000,  0.0000)
 144 O     11.747103    8.920373   19.560241    ( 0.0000,  0.0000,  0.0000)
 145 O      9.241338    4.710019   20.043916    ( 0.0000,  0.0000,  0.0000)
 146 O     12.840704    6.719925   20.442677    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:01:40  -3.87   +inf  -537.189985    3             
iter:   2  03:02:37  -5.01  -3.32  -537.184375    3             
iter:   3  03:03:34  -5.27  -3.46  -537.184360    3             
iter:   4  03:04:32  -5.35  -3.50  -537.182064    3             
iter:   5  03:05:29  -5.47  -3.67  -537.180788    2             
iter:   6  03:06:26  -5.97  -3.82  -537.180556    2             
iter:   7  03:07:24  -6.12  -3.90  -537.180490    2             
iter:   8  03:08:21  -5.90  -4.13  -537.180923    2             
iter:   9  03:09:18  -6.07  -4.16  -537.180480    2             
iter:  10  03:10:16  -7.08  -4.40  -537.180556    2             
iter:  11  03:11:13  -7.15  -4.49  -537.180434    2             
iter:  12  03:12:10  -7.21  -4.60  -537.180424    2             
iter:  13  03:13:08  -8.07  -4.78  -537.180424    2             

Converged after 13 iterations.

Dipole moment: (92.258093, -22.208126, 0.958361) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.976124
Potential:     +923.224079
External:        +0.000000
XC:            -249.750605
Entropy (-ST):   -1.071482
Local:          +21.857967
--------------------------
Free energy:   -537.716165
Extrapolated:  -537.180424

Fermi level: -1.93577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02578    0.35548
  0   592     -2.01064    0.33945
  0   593     -1.91560    0.22486
  0   594     -1.89914    0.20472

  1   591     -2.08101    0.40518
  1   592     -2.01631    0.34556
  1   593     -1.99306    0.31971
  1   594     -1.97967    0.30401


No gap

Forces in eV/Ang:
  0 Cu   -0.00108   -0.00055    0.03513
  1 Cu    0.00150    0.00390    0.04586
  2 Cu    0.00231   -0.00041    0.04345
  3 Cu    0.00142    0.00110    0.04552
  4 Cu    0.00244   -0.00863   -0.04841
  5 Cu    0.00628   -0.00695   -0.03752
  6 Cu   -0.00217   -0.00960   -0.03178
  7 Cu   -0.00723   -0.01049   -0.02802
  8 Cu    0.00204   -0.00047   -0.00125
  9 Cu    0.00030   -0.00134    0.00006
 10 Cu   -0.00035    0.00102   -0.00155
 11 Cu    0.00084    0.00081   -0.00135
 12 Cu    0.00023   -0.00098    0.00507
 13 Cu   -0.00248   -0.00210   -0.00614
 14 Cu   -0.00103    0.00034   -0.00438
 15 Cu    0.00184    0.00042   -0.00663
 16 Cu   -0.00083    0.00058    0.04462
 17 Cu   -0.00176    0.00118    0.03467
 18 Cu    0.00276    0.00019    0.03639
 19 Cu    0.00082   -0.00036    0.03928
 20 Cu   -0.01164   -0.01282   -0.04824
 21 Cu   -0.00968   -0.01205   -0.03459
 22 Cu   -0.00216   -0.00277   -0.03900
 23 Cu   -0.00142   -0.00122    0.00312
 24 Cu   -0.00112   -0.00195   -0.00357
 25 Cu   -0.00311   -0.00311   -0.00239
 26 Cu   -0.00060   -0.00088   -0.00878
 27 Cu    0.00238   -0.00150    0.00421
 28 Cu   -0.00448    0.00040   -0.00312
 29 Cu   -0.00416    0.00185    0.00274
 30 Cu    0.00134   -0.00015    0.04421
 31 Cu   -0.00040    0.00189    0.03608
 32 Cu   -0.00984    0.00292   -0.05790
 33 Cu   -0.00894   -0.00535   -0.05362
 34 Cu   -0.00049    0.00238   -0.00904
 35 Cu   -0.00107    0.00219    0.00131
 36 Cu    0.00139   -0.00163   -0.00596
 37 Cu    0.00230   -0.00002   -0.00115
 38 Cu    0.00032    0.00143    0.04347
 39 Cu    0.00109    0.00254    0.04547
 40 Cu   -0.00952   -0.00372   -0.05450
 41 Cu    0.00466   -0.00687   -0.04426
 42 Cu    0.00499   -0.00850   -0.04295
 43 Cu    0.00332   -0.00032    0.00259
 44 Cu   -0.00071   -0.00173    0.00039
 45 Cu    0.00018    0.00322   -0.00335
 46 Cu   -0.00111    0.00097   -0.00133
 47 Cu   -0.00034    0.00196   -0.00222
 48 H     0.01123   -0.03295   -0.00331
 49 H    -0.00049    0.01160   -0.04800
 50 H     0.02197   -0.01229   -0.01307
 51 H     0.01551   -0.02627   -0.00077
 52 H     0.00124   -0.01690    0.02990
 53 H    -0.00046    0.01808   -0.00824
 54 H    -0.00087    0.00103   -0.02570
 55 H     0.00201   -0.03537   -0.00191
 56 H     0.00729   -0.01770    0.01932
 57 H     0.00964   -0.01380   -0.00461
 58 H    -0.01975   -0.00679    0.00167
 59 H    -0.04356   -0.01027    0.01642
 60 H    -0.02628   -0.01457    0.00076
 61 H     0.00476   -0.04027    0.00411
 62 H     0.00641    0.02899   -0.00666
 63 H    -0.00157    0.00866   -0.03318
 64 H     0.00100   -0.01587    0.00521
 65 H     0.03721   -0.05584    0.01786
 66 O    -0.00707   -0.00003    0.06217
 67 O    -0.02479    0.04170    0.00454
 68 O    -0.01865   -0.03369    0.05259
 69 O    -0.03290    0.03379    0.02425
 70 O     0.03761    0.02532   -0.01134
 71 O     0.02942    0.00222    0.01228
 72 O    -0.00065   -0.03571    0.03987
 73 O    -0.02000    0.02596   -0.03431
 74 Cu   -0.00045    0.00100    0.03890
 75 Cu    0.00105    0.00253    0.04620
 76 Cu    0.00169    0.00170    0.04234
 77 Cu    0.00023    0.00014    0.04321
 78 Cu   -0.00002   -0.00439   -0.02906
 79 Cu    0.01300   -0.00309   -0.05056
 80 Cu   -0.00410   -0.02216   -0.03539
 81 Cu    0.00017   -0.01095   -0.01968
 82 Cu   -0.00023    0.00250   -0.00991
 83 Cu   -0.00251    0.00042   -0.00224
 84 Cu   -0.00268    0.00318   -0.00650
 85 Cu    0.00013    0.00034   -0.00342
 86 Cu    0.00010   -0.00245   -0.00502
 87 Cu    0.00239   -0.00341   -0.00451
 88 Cu   -0.00110    0.00122   -0.00537
 89 Cu   -0.00121   -0.00060   -0.00012
 90 Cu   -0.00115   -0.00038    0.04675
 91 Cu   -0.00035    0.00207    0.03817
 92 Cu    0.00158    0.00230    0.03808
 93 Cu    0.00063   -0.00087    0.04501
 94 Cu   -0.00848   -0.01790   -0.03105
 95 Cu   -0.00153   -0.01169   -0.02138
 96 Cu   -0.01182   -0.00452   -0.03864
 97 Cu   -0.00115   -0.00019   -0.00306
 98 Cu    0.00007   -0.00090   -0.00389
 99 Cu    0.00101    0.00043   -0.00048
100 Cu    0.00153    0.00068   -0.00363
101 Cu   -0.00121    0.00113   -0.00492
102 Cu   -0.00185    0.00244   -0.00156
103 Cu    0.00314    0.00102   -0.00624
104 Cu    0.00017   -0.00020    0.04500
105 Cu   -0.00104    0.00297    0.03777
106 Cu   -0.01206   -0.00251   -0.03485
107 Cu   -0.00212    0.00328   -0.05148
108 Cu    0.00308   -0.00059   -0.00512
109 Cu    0.00250   -0.00126   -0.00219
110 Cu    0.00103    0.00008    0.00709
111 Cu   -0.00238   -0.00116   -0.00357
112 Cu    0.00126    0.00139    0.04084
113 Cu    0.00210    0.00023    0.04332
114 Cu   -0.00336   -0.01306   -0.05490
115 Cu    0.01210   -0.00778   -0.04345
116 Cu    0.00898   -0.01024   -0.03387
117 Cu    0.00089   -0.00327   -0.00034
118 Cu   -0.00156   -0.00173   -0.00601
119 Cu    0.00306    0.00161   -0.00524
120 Cu   -0.00015   -0.00192   -0.00560
121 Cu    0.00249   -0.00132   -0.00279
122 H     0.00506    0.00128   -0.00279
123 H    -0.01674   -0.00154   -0.05829
124 H    -0.00819    0.00998   -0.00510
125 H    -0.01753   -0.00065   -0.02107
126 H    -0.00625   -0.00498   -0.00309
127 H    -0.01099    0.00123   -0.02584
128 H    -0.03419   -0.03478   -0.02540
129 H    -0.01614    0.01409   -0.02289
130 H    -0.01313   -0.00055   -0.00818
131 H    -0.00024    0.00100   -0.04615
132 H    -0.04802   -0.00630    0.01659
133 H    -0.00812   -0.00340    0.00038
134 H    -0.01474   -0.00368    0.09042
135 H     0.03618    0.07429    0.00031
136 H    -0.00216    0.00037   -0.00988
137 H    -0.02711   -0.02592   -0.01492
138 H     0.00319   -0.03339    0.00698
139 O    -0.02962    0.04035    0.07531
140 O    -0.02616   -0.02196    0.00638
141 O    -0.06084   -0.07757    0.02782
142 O     0.04687    0.06087    0.03849
143 O    -0.02374    0.01484    0.06980
144 O     0.03764   -0.00124   -0.08831
145 O     0.01186   -0.01615    0.03704
146 O     0.07035    0.06503   -0.01738

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|      OHO H      H       OO  H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158906    1.470214   14.190048    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440681    3.692233   14.188364    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.728096    1.473334   14.195379    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014968    3.692725   14.192408    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293275    4.424068   16.306647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012518    2.201065   16.313490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719132    4.425833   16.280518    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433457    2.195212   16.307641    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727950    5.923927   14.194094    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015623    8.144827   14.197471    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295077    5.917775   14.192002    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582167    8.151679   14.187357    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579553    6.655748   16.257194    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293849    8.876282   16.306037    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009918    6.650360   16.304090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297686    1.467119   14.195455    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585499    3.698519   14.191425    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151723    4.424229   16.281679    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584841    2.198589   16.277828    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159339    5.922445   14.187636    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442008    8.143301   14.188497    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720590    8.875237   16.278657    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436477    6.646120   16.303511    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151577    8.873350   16.280925    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299263    1.759460   19.698580    ( 0.0000,  0.0000,  0.0000)
  49 H      7.428815    2.651022   18.549185    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129287    2.363518   20.078152    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054740    4.542813   19.671503    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198525    4.485982   18.565492    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773600    4.005721   19.692039    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380872    4.877509   18.534387    ( 0.0000,  0.0000,  0.0000)
  55 H      4.693404    1.410446   20.054753    ( 0.0000,  0.0000,  0.0000)
  56 H      4.610564    3.148612   20.043550    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354125    6.177781   19.660475    ( 0.0000,  0.0000,  0.0000)
  58 H      7.590398    6.890260   18.583354    ( 0.0000,  0.0000,  0.0000)
  59 H      6.802070    6.873152   19.998725    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044891    9.015975   19.662332    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198444    8.886269   18.574021    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794827    8.467371   19.699333    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354855    9.363548   18.541297    ( 0.0000,  0.0000,  0.0000)
  64 H      4.897552    5.941421   20.295542    ( 0.0000,  0.0000,  0.0000)
  65 H      4.809995    7.505598   20.298418    ( 0.0000,  0.0000,  0.0000)
  66 O      7.520218    2.563978   19.561660    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055394    4.441941   19.567363    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323861    0.409760   19.555763    ( 0.0000,  0.0000,  0.0000)
  69 O      5.123973    2.295058   20.432842    ( 0.0000,  0.0000,  0.0000)
  70 O      7.749497    6.958022   19.573019    ( 0.0000,  0.0000,  0.0000)
  71 O      4.056474    8.930558   19.571930    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330074    4.843289   19.548780    ( 0.0000,  0.0000,  0.0000)
  73 O      5.361613    6.747393   20.653141    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874820    1.471417   14.185315    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156046    3.693168   14.193338    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444849    1.471800   14.197686    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731469    3.689276   14.195828    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008472    4.420987   16.322977    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726032    2.199066   16.321858    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.441920    4.428063   16.274429    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151181    2.196751   16.303530    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445616    5.924796   14.196421    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730791    8.144872   14.202161    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009315    5.916276   14.199890    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292008    8.147874   14.191963    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294005    6.649154   16.289629    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006614    8.870307   16.328809    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.724033    6.652962   16.324219    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009725    1.463311   14.203346    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292388    3.695377   14.192170    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865380    4.428175   16.295204    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296103    2.196521   16.290581    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876295    5.920693   14.192198    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159386    8.146904   14.187891    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.436508    8.878305   16.289471    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154159    6.657121   16.294895    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865058    8.878269   16.266652    ( 0.0000,  0.0000,  0.0000)
 122 H      8.081539    1.709436   19.661025    ( 0.0000,  0.0000,  0.0000)
 123 H     15.008383    2.627150   18.586072    ( 0.0000,  0.0000,  0.0000)
 124 H     13.611401    2.414561   20.135269    ( 0.0000,  0.0000,  0.0000)
 125 H     10.538034    4.572701   19.737268    ( 0.0000,  0.0000,  0.0000)
 126 H     11.729234    4.463614   18.563047    ( 0.0000,  0.0000,  0.0000)
 127 H      8.622590    3.916332   19.872307    ( 0.0000,  0.0000,  0.0000)
 128 H     12.237334    1.493007   20.048997    ( 0.0000,  0.0000,  0.0000)
 129 H     12.127177    3.289407   20.007497    ( 0.0000,  0.0000,  0.0000)
 130 H      8.712939    5.541449   19.832700    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067820    7.072103   18.548481    ( 0.0000,  0.0000,  0.0000)
 132 H     13.840242    6.784548   20.061769    ( 0.0000,  0.0000,  0.0000)
 133 H     10.706955    8.976093   19.631439    ( 0.0000,  0.0000,  0.0000)
 134 H     11.889703    8.900533   18.553672    ( 0.0000,  0.0000,  0.0000)
 135 H      8.548830    8.395516   19.646688    ( 0.0000,  0.0000,  0.0000)
 136 H      9.110321    9.343877   18.512681    ( 0.0000,  0.0000,  0.0000)
 137 H     12.379685    5.852713   20.060896    ( 0.0000,  0.0000,  0.0000)
 138 H     12.331970    7.549227   20.083177    ( 0.0000,  0.0000,  0.0000)
 139 O     15.142308    2.588498   19.587409    ( 0.0000,  0.0000,  0.0000)
 140 O     11.636378    4.468711   19.572646    ( 0.0000,  0.0000,  0.0000)
 141 O      9.087853    0.359029   19.525418    ( 0.0000,  0.0000,  0.0000)
 142 O     12.622151    2.376173   20.435870    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190603    7.008750   19.558932    ( 0.0000,  0.0000,  0.0000)
 144 O     11.739920    8.914702   19.557955    ( 0.0000,  0.0000,  0.0000)
 145 O      9.232280    4.697115   20.043559    ( 0.0000,  0.0000,  0.0000)
 146 O     12.843576    6.710559   20.437928    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:43  -2.74   +inf  -537.283360    4             
iter:   2  03:15:41  -3.76  -2.76  -537.232180    3             
iter:   3  03:16:38  -4.37  -2.87  -537.202150    3             
iter:   4  03:17:35  -4.11  -2.99  -537.181253    3             
iter:   5  03:18:33  -4.42  -3.18  -537.169826    3             
iter:   6  03:19:30  -4.90  -3.28  -537.167004    3             
iter:   7  03:20:27  -5.03  -3.43  -537.165767    3             
iter:   8  03:21:25  -5.11  -3.66  -537.166331    2             
iter:   9  03:22:22  -5.61  -3.78  -537.165700    2             
iter:  10  03:23:19  -5.64  -3.80  -537.164843    2             
iter:  11  03:24:16  -6.50  -3.99  -537.164689    2             
iter:  12  03:25:14  -5.91  -4.14  -537.164455    3             
iter:  13  03:26:11  -6.42  -4.08  -537.164532    2             
iter:  14  03:27:08  -6.53  -4.30  -537.164626    2             
iter:  15  03:28:06  -6.99  -4.51  -537.164558    2             
iter:  16  03:29:03  -7.28  -4.70  -537.164541    2             
iter:  17  03:30:00  -7.81  -4.80  -537.164521    2             

Converged after 17 iterations.

Dipole moment: (91.394665, -16.255986, 0.949630) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1233.240846
Potential:     +924.193415
External:        +0.000000
XC:            -249.429145
Entropy (-ST):   -1.071741
Local:          +21.847926
--------------------------
Free energy:   -537.700391
Extrapolated:  -537.164521

Fermi level: -1.93979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02930    0.35497
  0   592     -2.01508    0.33990
  0   593     -1.92062    0.22610
  0   594     -1.90227    0.20364

  1   591     -2.08550    0.40554
  1   592     -2.01969    0.34487
  1   593     -1.99576    0.31819
  1   594     -1.98485    0.30539


No gap

Forces in eV/Ang:
  0 Cu   -0.00155   -0.00091    0.03458
  1 Cu    0.00103    0.00371    0.04488
  2 Cu    0.00191   -0.00040    0.04215
  3 Cu    0.00065    0.00113    0.04418
  4 Cu   -0.00070   -0.00888   -0.04837
  5 Cu    0.00393   -0.00690   -0.03543
  6 Cu   -0.00152   -0.01118   -0.03165
  7 Cu   -0.00749   -0.01190   -0.02293
  8 Cu    0.00803   -0.00476   -0.00201
  9 Cu    0.00979   -0.00682    0.00694
 10 Cu    0.00675    0.00263    0.01574
 11 Cu    0.00313   -0.00456    0.02516
 12 Cu   -0.00542   -0.01544    0.00325
 13 Cu   -0.00675    0.00300   -0.02610
 14 Cu    0.01441   -0.01483   -0.01363
 15 Cu    0.02450   -0.00113   -0.01953
 16 Cu   -0.00067    0.00138    0.04339
 17 Cu   -0.00149    0.00134    0.03486
 18 Cu    0.00200    0.00066    0.03499
 19 Cu    0.00065   -0.00029    0.03890
 20 Cu   -0.00996   -0.01099   -0.04088
 21 Cu   -0.00948   -0.00841   -0.03547
 22 Cu   -0.00141    0.00057   -0.03559
 23 Cu    0.00124   -0.00133    0.00275
 24 Cu    0.00174    0.00455   -0.00767
 25 Cu   -0.00240   -0.00541   -0.00443
 26 Cu   -0.00401    0.00088   -0.03222
 27 Cu    0.00334   -0.01344    0.01011
 28 Cu   -0.01677    0.01261   -0.00610
 29 Cu   -0.00597    0.00182    0.00416
 30 Cu    0.00162   -0.00070    0.04421
 31 Cu    0.00015    0.00161    0.03488
 32 Cu   -0.01043   -0.00110   -0.05213
 33 Cu   -0.01032   -0.00587   -0.05333
 34 Cu   -0.00667    0.00544   -0.00033
 35 Cu   -0.00655    0.00319    0.01656
 36 Cu    0.00165   -0.00082   -0.01437
 37 Cu   -0.00454    0.00671    0.00099
 38 Cu    0.00021    0.00150    0.04191
 39 Cu    0.00073    0.00245    0.04448
 40 Cu   -0.00993   -0.00347   -0.05526
 41 Cu    0.00487   -0.00636   -0.04151
 42 Cu    0.00435   -0.00699   -0.04356
 43 Cu   -0.00063   -0.00228    0.00662
 44 Cu    0.00159    0.00100    0.00016
 45 Cu    0.00515    0.01919   -0.01094
 46 Cu   -0.00286    0.00525   -0.00126
 47 Cu    0.00141    0.00494   -0.00137
 48 H     0.05347   -0.08392    0.01190
 49 H    -0.00049   -0.00509    0.19008
 50 H    -0.19212   -0.01643    0.05666
 51 H    -0.13689    0.01790   -0.00128
 52 H    -0.01920    0.00833    0.03608
 53 H     0.00824    0.02198   -0.00183
 54 H     0.00556    0.00570    0.00206
 55 H     0.09327    0.21375    0.06380
 56 H     0.07052   -0.13432    0.07435
 57 H     0.13426   -0.17395    0.02841
 58 H    -0.05143    0.02827    0.04006
 59 H     0.02074    0.00380   -0.02916
 60 H     0.14788   -0.01634   -0.03209
 61 H     0.00883   -0.03812   -0.03981
 62 H    -0.03403   -0.03662    0.01774
 63 H     0.00284    0.00827    0.03102
 64 H     0.00685   -0.10459   -0.01192
 65 H     0.05039    0.03974    0.00750
 66 O     0.04303   -0.09452   -0.18864
 67 O     0.18092    0.08259    0.01157
 68 O     0.05414    0.00890   -0.03783
 69 O     0.05390   -0.09020   -0.14855
 70 O    -0.02325   -0.04270   -0.03605
 71 O    -0.14831    0.15064    0.11853
 72 O    -0.01973   -0.05162    0.01034
 73 O    -0.07941    0.00998   -0.05573
 74 Cu   -0.00043    0.00079    0.03814
 75 Cu    0.00148    0.00248    0.04428
 76 Cu    0.00198    0.00134    0.04227
 77 Cu    0.00042   -0.00014    0.04173
 78 Cu   -0.00012   -0.00570   -0.02746
 79 Cu    0.01323   -0.00637   -0.04590
 80 Cu   -0.00384   -0.02281   -0.03104
 81 Cu    0.00043   -0.01187   -0.01238
 82 Cu    0.00044    0.00485   -0.00704
 83 Cu   -0.00077    0.00080    0.01182
 84 Cu   -0.00049    0.00190    0.00255
 85 Cu    0.00357    0.00588    0.01108
 86 Cu   -0.00705   -0.00338   -0.02195
 87 Cu   -0.00234    0.00300   -0.01837
 88 Cu    0.00141   -0.01140   -0.01144
 89 Cu    0.00447    0.00442   -0.00599
 90 Cu   -0.00076   -0.00056    0.04523
 91 Cu   -0.00010    0.00212    0.03694
 92 Cu    0.00169    0.00237    0.03699
 93 Cu    0.00074   -0.00063    0.04428
 94 Cu   -0.01003   -0.01664   -0.02500
 95 Cu   -0.00246   -0.01013   -0.01655
 96 Cu   -0.01218   -0.00464   -0.03641
 97 Cu    0.00662    0.00464   -0.00131
 98 Cu   -0.00123   -0.00521   -0.00606
 99 Cu   -0.00768   -0.00003    0.00952
100 Cu   -0.00694   -0.00322   -0.00091
101 Cu   -0.00600    0.00064   -0.01481
102 Cu   -0.00372    0.00560   -0.01253
103 Cu    0.01197   -0.00247   -0.02079
104 Cu    0.00054   -0.00010    0.04396
105 Cu   -0.00098    0.00276    0.03602
106 Cu   -0.01274   -0.00227   -0.03175
107 Cu   -0.00173    0.00199   -0.05276
108 Cu   -0.00390   -0.00025   -0.00284
109 Cu   -0.00711    0.00010    0.00194
110 Cu   -0.00218   -0.01275   -0.00294
111 Cu   -0.01276   -0.00148   -0.00924
112 Cu    0.00149    0.00191    0.03987
113 Cu    0.00204    0.00053    0.04307
114 Cu   -0.00407   -0.01201   -0.04450
115 Cu    0.01113   -0.00645   -0.03316
116 Cu    0.00742   -0.00739   -0.02952
117 Cu    0.00210   -0.00250   -0.00709
118 Cu    0.00352   -0.00562   -0.02107
119 Cu    0.00904    0.01383   -0.02262
120 Cu    0.00084   -0.00990   -0.00622
121 Cu    0.00430    0.01152    0.00442
122 H    -0.04873    0.10109    0.00232
123 H    -0.01491    0.00179   -0.08857
124 H     0.09824   -0.00797   -0.00124
125 H    -0.03245   -0.01673    0.03840
126 H     0.03903    0.00145   -0.00319
127 H    -0.00178    0.07994   -0.04029
128 H     0.09855    0.15318    0.07480
129 H    -0.01984    0.02325    0.03312
130 H    -0.07081    0.02093    0.00174
131 H     0.01908   -0.00271    0.02806
132 H     0.19272   -0.00573   -0.06529
133 H     0.14757   -0.00707    0.00117
134 H     0.03090    0.00056   -0.07887
135 H    -0.06228   -0.09610    0.02981
136 H    -0.00102   -0.01223    0.03387
137 H     0.07444    0.06766    0.05493
138 H    -0.01454    0.08878   -0.01179
139 O    -0.08174    0.09136    0.06176
140 O    -0.08635    0.04502   -0.09724
141 O     0.03515    0.14553   -0.03507
142 O     0.04006   -0.14716   -0.08495
143 O    -0.14308    0.21486   -0.05641
144 O    -0.15888    0.00471    0.10750
145 O     0.03235   -0.07947    0.06536
146 O    -0.32678   -0.19781    0.03726

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159910    1.469382   14.189102    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442336    3.691319   14.188365    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729495    1.472917   14.195446    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015649    3.692138   14.194155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293374    4.422355   16.305707    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013324    2.200650   16.309854    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721608    4.424916   16.279120    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436670    2.194992   16.304636    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728543    5.923958   14.193860    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016373    8.145065   14.196416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295352    5.917524   14.191395    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582414    8.151876   14.184691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580561    6.654229   16.255878    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293786    8.876551   16.304595    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010570    6.649917   16.303593    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297880    1.467078   14.194850    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584906    3.698492   14.191990    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152990    4.423984   16.280414    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584848    2.198222   16.276050    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159627    5.921749   14.187537    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442688    8.143153   14.188338    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722040    8.876687   16.277587    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437236    6.646472   16.303661    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152417    8.873900   16.280548    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314119    1.752319   19.691280    ( 0.0000,  0.0000,  0.0000)
  49 H      7.419283    2.649091   18.552978    ( 0.0000,  0.0000,  0.0000)
  50 H      6.130810    2.374280   20.084611    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056633    4.565784   19.674216    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199776    4.510817   18.568629    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778275    4.006186   19.693550    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380764    4.880123   18.534421    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695562    1.436395   20.056645    ( 0.0000,  0.0000,  0.0000)
  56 H      4.623345    3.159159   20.056572    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356885    6.176484   19.663233    ( 0.0000,  0.0000,  0.0000)
  58 H      7.574943    6.917626   18.581825    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801811    6.886086   19.998079    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052817    9.042723   19.661493    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205532    8.923552   18.575523    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799321    8.464975   19.703070    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361104    9.353916   18.538724    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890356    5.955479   20.281495    ( 0.0000,  0.0000,  0.0000)
  65 H      4.812539    7.528979   20.292766    ( 0.0000,  0.0000,  0.0000)
  66 O      7.518273    2.566788   19.558539    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059684    4.459901   19.570216    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329008    0.407831   19.552466    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131778    2.308787   20.439514    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745350    6.965939   19.569693    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061230    8.968311   19.574245    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327899    4.847026   19.548562    ( 0.0000,  0.0000,  0.0000)
  73 O      5.352276    6.761236   20.646711    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875201    1.471515   14.185081    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156744    3.693110   14.193547    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445436    1.471839   14.197078    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732320    3.689769   14.195721    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008535    4.420841   16.320451    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726178    2.199900   16.319210    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442818    4.426733   16.272022    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152378    2.196496   16.301398    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446667    5.925190   14.195398    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730920    8.144567   14.200288    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009313    5.916126   14.199586    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291614    8.147427   14.191566    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294678    6.649311   16.287988    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006819    8.871118   16.325938    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725568    6.652603   16.320587    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009544    1.463349   14.202001    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292409    3.695133   14.191503    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865792    4.425965   16.291346    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295948    2.196836   16.288742    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876732    5.920734   14.190522    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159929    8.146713   14.185740    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437901    8.879448   16.286647    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155139    6.656096   16.292213    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865986    8.878805   16.266776    ( 0.0000,  0.0000,  0.0000)
 122 H      8.083866    1.719349   19.662295    ( 0.0000,  0.0000,  0.0000)
 123 H     15.022500    2.625080   18.577298    ( 0.0000,  0.0000,  0.0000)
 124 H     13.658528    2.402981   20.128043    ( 0.0000,  0.0000,  0.0000)
 125 H     10.585475    4.576647   19.730453    ( 0.0000,  0.0000,  0.0000)
 126 H     11.769178    4.472231   18.557996    ( 0.0000,  0.0000,  0.0000)
 127 H      8.626314    3.934494   19.865194    ( 0.0000,  0.0000,  0.0000)
 128 H     12.272453    1.484556   20.051914    ( 0.0000,  0.0000,  0.0000)
 129 H     12.170589    3.259643   20.023420    ( 0.0000,  0.0000,  0.0000)
 130 H      8.714975    5.548860   19.837752    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070783    7.074396   18.549375    ( 0.0000,  0.0000,  0.0000)
 132 H     13.848485    6.792067   20.064340    ( 0.0000,  0.0000,  0.0000)
 133 H     10.717458    8.986989   19.636639    ( 0.0000,  0.0000,  0.0000)
 134 H     11.895595    8.906023   18.550801    ( 0.0000,  0.0000,  0.0000)
 135 H      8.552143    8.403050   19.653365    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116683    9.350881   18.518861    ( 0.0000,  0.0000,  0.0000)
 137 H     12.387927    5.859896   20.063691    ( 0.0000,  0.0000,  0.0000)
 138 H     12.333054    7.561082   20.084470    ( 0.0000,  0.0000,  0.0000)
 139 O     15.153512    2.582665   19.580649    ( 0.0000,  0.0000,  0.0000)
 140 O     11.668993    4.476615   19.566448    ( 0.0000,  0.0000,  0.0000)
 141 O      9.092452    0.371714   19.530567    ( 0.0000,  0.0000,  0.0000)
 142 O     12.662926    2.360618   20.436187    ( 0.0000,  0.0000,  0.0000)
 143 O     15.191070    7.012662   19.558651    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745549    8.919146   19.559746    ( 0.0000,  0.0000,  0.0000)
 145 O      9.239378    4.707228   20.043839    ( 0.0000,  0.0000,  0.0000)
 146 O     12.841326    6.717899   20.441649    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:31:36  -2.96   +inf  -537.224510    3             
iter:   2  03:32:33  -4.27  -3.01  -537.208536    3             
iter:   3  03:33:30  -4.60  -3.12  -537.207636    3             
iter:   4  03:34:28  -4.17  -3.09  -537.191574    2             
iter:   5  03:35:25  -4.87  -3.26  -537.184504    3             
iter:   6  03:36:23  -5.01  -3.45  -537.182805    3             
iter:   7  03:37:20  -5.30  -3.60  -537.182892    2             
iter:   8  03:38:17  -5.56  -3.74  -537.182232    3             
iter:   9  03:39:15  -5.98  -3.88  -537.181592    2             
iter:  10  03:40:12  -6.31  -3.95  -537.181634    2             
iter:  11  03:41:09  -6.36  -4.04  -537.181497    2             
iter:  12  03:42:07  -6.72  -4.23  -537.181481    2             
iter:  13  03:43:04  -6.68  -4.37  -537.181454    2             
iter:  14  03:44:01  -7.28  -4.47  -537.181454    2             
iter:  15  03:44:59  -7.30  -4.53  -537.181478    2             
iter:  16  03:45:56  -7.63  -4.70  -537.181452    2             

Converged after 16 iterations.

Dipole moment: (92.079478, -21.005524, 0.956367) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.426476
Potential:     +923.581338
External:        +0.000000
XC:            -249.660999
Entropy (-ST):   -1.071520
Local:          +21.860445
--------------------------
Free energy:   -537.717212
Extrapolated:  -537.181452

Fermi level: -1.93705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02699    0.35542
  0   592     -2.01197    0.33951
  0   593     -1.91707    0.22511
  0   594     -1.90026    0.20453

  1   591     -2.08238    0.40525
  1   592     -2.01747    0.34544
  1   593     -1.99408    0.31942
  1   594     -1.98121    0.30432


No gap

Forces in eV/Ang:
  0 Cu   -0.00138   -0.00053    0.03465
  1 Cu    0.00152    0.00416    0.04506
  2 Cu    0.00201   -0.00033    0.04277
  3 Cu    0.00101    0.00130    0.04475
  4 Cu    0.00148   -0.00846   -0.04956
  5 Cu    0.00556   -0.00713   -0.03799
  6 Cu   -0.00146   -0.00985   -0.03300
  7 Cu   -0.00701   -0.01128   -0.02755
  8 Cu    0.00356   -0.00131   -0.00209
  9 Cu    0.00204   -0.00188    0.00183
 10 Cu    0.00065    0.00118    0.00052
 11 Cu    0.00083    0.00035    0.00316
 12 Cu   -0.00075   -0.00010    0.00458
 13 Cu   -0.00425   -0.00072   -0.01010
 14 Cu    0.00037    0.00146   -0.00652
 15 Cu    0.00476    0.00032   -0.00876
 16 Cu   -0.00054    0.00050    0.04394
 17 Cu   -0.00149    0.00087    0.03457
 18 Cu    0.00249    0.00019    0.03572
 19 Cu    0.00071   -0.00065    0.03908
 20 Cu   -0.01101   -0.01246   -0.04671
 21 Cu   -0.00955   -0.01078   -0.03560
 22 Cu   -0.00189   -0.00182   -0.03907
 23 Cu   -0.00125   -0.00075    0.00360
 24 Cu   -0.00058   -0.00145   -0.00584
 25 Cu   -0.00266   -0.00280   -0.00327
 26 Cu   -0.00113   -0.00110   -0.01406
 27 Cu    0.00409   -0.00341    0.00770
 28 Cu   -0.00456   -0.00077   -0.00231
 29 Cu   -0.00420   -0.00058    0.00417
 30 Cu    0.00160   -0.00002    0.04399
 31 Cu    0.00013    0.00216    0.03543
 32 Cu   -0.00968    0.00179   -0.05727
 33 Cu   -0.00923   -0.00538   -0.05477
 34 Cu   -0.00137    0.00237   -0.00993
 35 Cu   -0.00183    0.00309    0.00338
 36 Cu    0.00229    0.00099   -0.00674
 37 Cu    0.00333    0.00162   -0.00130
 38 Cu    0.00020    0.00133    0.04272
 39 Cu    0.00081    0.00230    0.04513
 40 Cu   -0.00912   -0.00374   -0.05564
 41 Cu    0.00472   -0.00699   -0.04407
 42 Cu    0.00481   -0.00790   -0.04395
 43 Cu    0.00327   -0.00053    0.00466
 44 Cu   -0.00008   -0.00191    0.00036
 45 Cu   -0.00096    0.00478   -0.00529
 46 Cu   -0.00263   -0.00042   -0.00079
 47 Cu   -0.00087    0.00047   -0.00110
 48 H     0.02362   -0.04495   -0.00229
 49 H    -0.00267    0.00742    0.00451
 50 H    -0.02482   -0.01266    0.00352
 51 H    -0.01585   -0.01210   -0.00022
 52 H    -0.00314   -0.00630    0.03278
 53 H     0.00227    0.01904   -0.00643
 54 H     0.00006    0.00270   -0.01997
 55 H     0.02468    0.02544    0.01378
 56 H     0.02194   -0.04085    0.03245
 57 H     0.03641   -0.04792    0.00270
 58 H    -0.03108    0.00715    0.00695
 59 H    -0.03057   -0.00534    0.00649
 60 H     0.01230   -0.00873   -0.00622
 61 H     0.00692   -0.03139   -0.00543
 62 H    -0.00132    0.01426   -0.00045
 63 H     0.00079    0.00599   -0.02028
 64 H     0.00171   -0.03163   -0.00167
 65 H     0.04034   -0.02859    0.01367
 66 O    -0.00355   -0.02284    0.00650
 67 O     0.02098    0.04362    0.00780
 68 O    -0.00106   -0.02224    0.03386
 69 O    -0.01483    0.00193   -0.01663
 70 O     0.01912    0.01213   -0.01869
 71 O    -0.00877    0.02525    0.04009
 72 O    -0.00751   -0.04100    0.03379
 73 O    -0.03298    0.02137   -0.03879
 74 Cu   -0.00048    0.00133    0.03776
 75 Cu    0.00091    0.00271    0.04478
 76 Cu    0.00204    0.00201    0.04195
 77 Cu    0.00034    0.00033    0.04220
 78 Cu   -0.00056   -0.00479   -0.03113
 79 Cu    0.01231   -0.00378   -0.05099
 80 Cu   -0.00362   -0.02238   -0.03651
 81 Cu    0.00012   -0.01092   -0.02023
 82 Cu   -0.00044    0.00246   -0.00993
 83 Cu   -0.00353    0.00070    0.00073
 84 Cu   -0.00325    0.00261   -0.00498
 85 Cu    0.00106    0.00127   -0.00148
 86 Cu   -0.00088   -0.00082   -0.00572
 87 Cu    0.00056   -0.00420   -0.00299
 88 Cu   -0.00134    0.00154   -0.00508
 89 Cu    0.00055   -0.00188   -0.00131
 90 Cu   -0.00121   -0.00067    0.04547
 91 Cu   -0.00033    0.00196    0.03717
 92 Cu    0.00149    0.00188    0.03688
 93 Cu    0.00065   -0.00102    0.04377
 94 Cu   -0.00839   -0.01751   -0.03150
 95 Cu   -0.00178   -0.01152   -0.02256
 96 Cu   -0.01124   -0.00469   -0.03970
 97 Cu   -0.00096    0.00129   -0.00245
 98 Cu   -0.00024   -0.00178   -0.00398
 99 Cu    0.00064    0.00054    0.00188
100 Cu    0.00097   -0.00040   -0.00240
101 Cu   -0.00113    0.00137   -0.00464
102 Cu   -0.00352    0.00122    0.00032
103 Cu    0.00340    0.00133   -0.00454
104 Cu    0.00020    0.00001    0.04386
105 Cu   -0.00118    0.00303    0.03674
106 Cu   -0.01177   -0.00223   -0.03565
107 Cu   -0.00226    0.00288   -0.05323
108 Cu    0.00259   -0.00069   -0.00559
109 Cu    0.00177   -0.00072   -0.00166
110 Cu    0.00087    0.00035    0.00233
111 Cu   -0.00430   -0.00114   -0.00330
112 Cu    0.00151    0.00108    0.04009
113 Cu    0.00219   -0.00001    0.04258
114 Cu   -0.00399   -0.01274   -0.05308
115 Cu    0.01116   -0.00734   -0.04284
116 Cu    0.00788   -0.00963   -0.03452
117 Cu    0.00029   -0.00245   -0.00081
118 Cu   -0.00209   -0.00268   -0.00834
119 Cu    0.00357    0.00244   -0.00342
120 Cu   -0.00013   -0.00196   -0.00334
121 Cu    0.00501   -0.00193    0.00135
122 H    -0.00513    0.02344   -0.00115
123 H    -0.01218   -0.00147   -0.06646
124 H     0.01992    0.00303   -0.00429
125 H    -0.01230   -0.00403   -0.00901
126 H     0.01338   -0.00232   -0.00476
127 H    -0.00740    0.02330   -0.03012
128 H     0.00187    0.00292   -0.00432
129 H    -0.00867    0.00766   -0.00808
130 H    -0.02569    0.00579   -0.00488
131 H     0.00472    0.00053   -0.03098
132 H     0.00204   -0.00556    0.00098
133 H     0.02856   -0.00191    0.00162
134 H    -0.00375   -0.00143    0.05503
135 H     0.01708    0.04143    0.00822
136 H    -0.00049   -0.00108    0.00159
137 H    -0.00334   -0.00320    0.00180
138 H    -0.00080   -0.00448    0.00324
139 O    -0.03885    0.04933    0.07341
140 O    -0.03482   -0.01816   -0.01198
141 O    -0.04203   -0.02698    0.01567
142 O     0.04256    0.01813    0.00816
143 O    -0.04520    0.05965    0.03929
144 O    -0.00139    0.00901   -0.04769
145 O     0.02794   -0.03248    0.04454
146 O    -0.01534    0.00891   -0.00656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160203    1.469073   14.188817    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442315    3.691115   14.188351    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729205    1.472699   14.195010    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015473    3.692295   14.193735    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293175    4.422409   16.306651    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012961    2.200182   16.308947    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720972    4.425041   16.279319    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436281    2.194828   16.304173    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728047    5.923593   14.194440    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015689    8.144511   14.196000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294655    5.917181   14.191700    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582130    8.151176   14.184159    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580607    6.653934   16.257014    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293492    8.875952   16.303777    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009850    6.649782   16.304452    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297846    1.467038   14.193419    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584756    3.698711   14.192378    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153049    4.423768   16.280334    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585333    2.197882   16.275966    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160167    5.921545   14.187959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442495    8.142630   14.188530    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721573    8.876351   16.277868    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436788    6.646110   16.304188    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152237    8.873791   16.280893    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314750    1.749270   19.689987    ( 0.0000,  0.0000,  0.0000)
  49 H      7.418507    2.651127   18.552619    ( 0.0000,  0.0000,  0.0000)
  50 H      6.132181    2.375115   20.086096    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054592    4.560650   19.675093    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200121    4.507882   18.573484    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775889    4.005807   19.693015    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379816    4.880276   18.535087    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696480    1.436436   20.059703    ( 0.0000,  0.0000,  0.0000)
  56 H      4.624204    3.159612   20.062748    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357077    6.176512   19.664292    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566392    6.922698   18.583449    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796065    6.885715   20.000978    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052729    9.046529   19.661749    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208261    8.923854   18.578061    ( 0.0000,  0.0000,  0.0000)
  62 H      0.797548    8.465277   19.703846    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360930    9.353157   18.538701    ( 0.0000,  0.0000,  0.0000)
  64 H      4.887288    5.954792   20.282874    ( 0.0000,  0.0000,  0.0000)
  65 H      4.813546    7.528379   20.294175    ( 0.0000,  0.0000,  0.0000)
  66 O      7.516478    2.567969   19.559709    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058061    4.464182   19.573864    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328744    0.407905   19.553173    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130687    2.309199   20.442387    ( 0.0000,  0.0000,  0.0000)
  70 O      7.741335    6.969550   19.570847    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061977    8.976257   19.576791    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328195    4.844807   19.549291    ( 0.0000,  0.0000,  0.0000)
  73 O      5.351884    6.760455   20.645592    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874926    1.471459   14.183846    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156134    3.693222   14.193527    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445116    1.472062   14.195997    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732647    3.689549   14.194909    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008955    4.420272   16.320268    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726632    2.198795   16.318701    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443315    4.426808   16.271228    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152430    2.195815   16.300858    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446710    5.924962   14.194692    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731421    8.144473   14.199859    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010215    5.915948   14.199192    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292319    8.147255   14.191382    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294656    6.649130   16.288346    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006779    8.870853   16.326452    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726073    6.652410   16.319890    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010310    1.463052   14.201330    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293167    3.694790   14.191099    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866078    4.426183   16.292886    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295894    2.196550   16.288589    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876347    5.920207   14.191131    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159734    8.146471   14.184852    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438278    8.878964   16.286016    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155631    6.656091   16.290850    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866507    8.878026   16.266212    ( 0.0000,  0.0000,  0.0000)
 122 H      8.084579    1.722063   19.663251    ( 0.0000,  0.0000,  0.0000)
 123 H     15.022918    2.624897   18.575208    ( 0.0000,  0.0000,  0.0000)
 124 H     13.668715    2.403658   20.124335    ( 0.0000,  0.0000,  0.0000)
 125 H     10.588748    4.578052   19.721726    ( 0.0000,  0.0000,  0.0000)
 126 H     11.779752    4.473059   18.556890    ( 0.0000,  0.0000,  0.0000)
 127 H      8.626044    3.938762   19.854386    ( 0.0000,  0.0000,  0.0000)
 128 H     12.278761    1.485463   20.052445    ( 0.0000,  0.0000,  0.0000)
 129 H     12.178138    3.256654   20.023121    ( 0.0000,  0.0000,  0.0000)
 130 H      8.715073    5.551302   19.829612    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072207    7.074998   18.550478    ( 0.0000,  0.0000,  0.0000)
 132 H     13.845864    6.793020   20.065341    ( 0.0000,  0.0000,  0.0000)
 133 H     10.719675    8.989038   19.637630    ( 0.0000,  0.0000,  0.0000)
 134 H     11.894929    8.906894   18.552768    ( 0.0000,  0.0000,  0.0000)
 135 H      8.551225    8.408458   19.658095    ( 0.0000,  0.0000,  0.0000)
 136 H      9.115130    9.351191   18.521553    ( 0.0000,  0.0000,  0.0000)
 137 H     12.386904    5.859649   20.062791    ( 0.0000,  0.0000,  0.0000)
 138 H     12.332351    7.560505   20.084312    ( 0.0000,  0.0000,  0.0000)
 139 O     15.152601    2.583718   19.582126    ( 0.0000,  0.0000,  0.0000)
 140 O     11.672082    4.475995   19.564168    ( 0.0000,  0.0000,  0.0000)
 141 O      9.091007    0.372495   19.532475    ( 0.0000,  0.0000,  0.0000)
 142 O     12.671849    2.360443   20.436301    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190221    7.014292   19.559840    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745678    8.921877   19.559748    ( 0.0000,  0.0000,  0.0000)
 145 O      9.239992    4.709846   20.040917    ( 0.0000,  0.0000,  0.0000)
 146 O     12.841503    6.718389   20.442094    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:47:31  -4.11   +inf  -537.186672    3             
iter:   2  03:48:29  -5.28  -3.51  -537.184324    3             
iter:   3  03:49:26  -5.84  -3.65  -537.184157    3             
iter:   4  03:50:23  -5.50  -3.69  -537.183085    3             
iter:   5  03:51:21  -5.79  -3.81  -537.182883    2             
iter:   6  03:52:18  -6.14  -3.95  -537.182681    3             
iter:   7  03:53:15  -6.47  -4.13  -537.182620    2             
iter:   8  03:54:13  -6.49  -4.26  -537.182486    2             
iter:   9  03:55:10  -7.05  -4.47  -537.182430    2             
iter:  10  03:56:07  -6.93  -4.55  -537.182496    2             
iter:  11  03:57:05  -7.78  -4.67  -537.182464    2             

Converged after 11 iterations.

Dipole moment: (91.995699, -21.769545, 0.953259) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.700595
Potential:     +923.794908
External:        +0.000000
XC:            -249.597720
Entropy (-ST):   -1.071513
Local:          +21.856700
--------------------------
Free energy:   -537.718221
Extrapolated:  -537.182464

Fermi level: -1.93794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02770    0.35523
  0   592     -2.01296    0.33960
  0   593     -1.91787    0.22500
  0   594     -1.90123    0.20461

  1   591     -2.08338    0.40533
  1   592     -2.01826    0.34533
  1   593     -1.99498    0.31942
  1   594     -1.98192    0.30411


No gap

Forces in eV/Ang:
  0 Cu   -0.00139   -0.00101    0.03484
  1 Cu    0.00152    0.00407    0.04510
  2 Cu    0.00208   -0.00056    0.04299
  3 Cu    0.00093    0.00115    0.04483
  4 Cu    0.00144   -0.00843   -0.04983
  5 Cu    0.00569   -0.00838   -0.03849
  6 Cu   -0.00123   -0.00820   -0.03366
  7 Cu   -0.00812   -0.01212   -0.02938
  8 Cu    0.00235   -0.00195    0.00042
  9 Cu    0.00353   -0.00312    0.00145
 10 Cu    0.00355    0.00013    0.00569
 11 Cu    0.00244   -0.00236    0.00951
 12 Cu   -0.00268   -0.00709    0.00140
 13 Cu   -0.00089    0.00089   -0.00757
 14 Cu    0.00722   -0.00687   -0.00498
 15 Cu    0.01046   -0.00015   -0.00792
 16 Cu   -0.00051    0.00120    0.04429
 17 Cu   -0.00156    0.00094    0.03497
 18 Cu    0.00256    0.00076    0.03595
 19 Cu    0.00079   -0.00060    0.03923
 20 Cu   -0.01144   -0.01387   -0.04749
 21 Cu   -0.00992   -0.00996   -0.03519
 22 Cu   -0.00201   -0.00133   -0.03723
 23 Cu    0.00203    0.00008    0.00045
 24 Cu    0.00187    0.00212   -0.00140
 25 Cu    0.00017   -0.00173   -0.00101
 26 Cu   -0.00214    0.00088   -0.00912
 27 Cu    0.00049   -0.00220    0.00333
 28 Cu   -0.00573    0.00571   -0.00264
 29 Cu   -0.00101    0.00301    0.00114
 30 Cu    0.00166   -0.00059    0.04391
 31 Cu    0.00004    0.00204    0.03545
 32 Cu   -0.01014    0.00017   -0.06081
 33 Cu   -0.00868   -0.00557   -0.05594
 34 Cu   -0.00227    0.00241    0.00312
 35 Cu   -0.00332    0.00109    0.00585
 36 Cu    0.00034   -0.00098   -0.00633
 37 Cu   -0.00285   -0.00004    0.00216
 38 Cu    0.00012    0.00161    0.04281
 39 Cu    0.00097    0.00231    0.04525
 40 Cu   -0.00914   -0.00469   -0.05563
 41 Cu    0.00396   -0.00802   -0.04424
 42 Cu    0.00487   -0.00769   -0.04369
 43 Cu   -0.00165   -0.00055    0.00150
 44 Cu    0.00114    0.00158    0.00038
 45 Cu    0.00411    0.00728   -0.00173
 46 Cu   -0.00070    0.00387    0.00024
 47 Cu    0.00046    0.00189   -0.00242
 48 H    -0.03525    0.04501   -0.00015
 49 H    -0.00413   -0.00111    0.05123
 50 H    -0.07243   -0.00968    0.02140
 51 H    -0.04417    0.00309    0.00241
 52 H    -0.00117    0.00136   -0.00264
 53 H    -0.00082    0.00957   -0.00352
 54 H     0.00163    0.00069   -0.01568
 55 H    -0.00676    0.01115   -0.00527
 56 H     0.00791   -0.03463    0.02125
 57 H     0.00380    0.00214    0.00352
 58 H    -0.02218    0.01213    0.02209
 59 H     0.02908   -0.00358   -0.01235
 60 H     0.02833   -0.00471   -0.00442
 61 H     0.00209   -0.02392    0.02107
 62 H     0.00702    0.02485   -0.00114
 63 H     0.00080    0.00605   -0.00194
 64 H     0.00001   -0.03008   -0.00351
 65 H     0.01011    0.00848   -0.00155
 66 O    -0.00026   -0.01904   -0.05836
 67 O     0.04902    0.00696    0.03052
 68 O    -0.01826   -0.02924    0.00705
 69 O     0.11009    0.02446   -0.02649
 70 O    -0.03077   -0.03061   -0.01441
 71 O    -0.02557   -0.03957   -0.00075
 72 O    -0.01958   -0.01059    0.02644
 73 O    -0.01057   -0.01231   -0.00851
 74 Cu   -0.00043    0.00089    0.03794
 75 Cu    0.00111    0.00263    0.04500
 76 Cu    0.00190    0.00137    0.04185
 77 Cu    0.00030    0.00022    0.04223
 78 Cu   -0.00081   -0.00335   -0.03164
 79 Cu    0.01302   -0.00458   -0.05435
 80 Cu   -0.00332   -0.02209   -0.03695
 81 Cu    0.00072   -0.01158   -0.02053
 82 Cu   -0.00117    0.00241   -0.00103
 83 Cu    0.00056   -0.00029    0.00347
 84 Cu    0.00125    0.00182    0.00253
 85 Cu    0.00076    0.00169    0.00603
 86 Cu   -0.00550   -0.00141   -0.00925
 87 Cu   -0.00329    0.00207   -0.00704
 88 Cu    0.00044   -0.00520   -0.00467
 89 Cu    0.00283    0.00095    0.00031
 90 Cu   -0.00099   -0.00034    0.04572
 91 Cu   -0.00035    0.00194    0.03769
 92 Cu    0.00148    0.00237    0.03711
 93 Cu    0.00068   -0.00089    0.04421
 94 Cu   -0.00809   -0.01775   -0.03125
 95 Cu   -0.00104   -0.01088   -0.02256
 96 Cu   -0.01067   -0.00417   -0.03940
 97 Cu    0.00296    0.00054   -0.00104
 98 Cu   -0.00040   -0.00121   -0.00228
 99 Cu   -0.00358   -0.00039    0.00451
100 Cu   -0.00371   -0.00069   -0.00002
101 Cu   -0.00371    0.00058   -0.00699
102 Cu   -0.00354    0.00201   -0.00649
103 Cu    0.00337   -0.00068   -0.00569
104 Cu    0.00019   -0.00022    0.04428
105 Cu   -0.00112    0.00303    0.03694
106 Cu   -0.01160   -0.00325   -0.03671
107 Cu   -0.00293    0.00506   -0.05378
108 Cu   -0.00210   -0.00014   -0.00067
109 Cu   -0.00372    0.00002    0.00091
110 Cu    0.00011   -0.00702   -0.00240
111 Cu   -0.00617   -0.00048    0.00177
112 Cu    0.00130    0.00170    0.04050
113 Cu    0.00199    0.00011    0.04290
114 Cu   -0.00435   -0.01504   -0.05446
115 Cu    0.01227   -0.00774   -0.04393
116 Cu    0.00690   -0.00917   -0.03402
117 Cu   -0.00021   -0.00156   -0.00472
118 Cu    0.00082   -0.00134   -0.00682
119 Cu    0.00354    0.00569   -0.00742
120 Cu    0.00200   -0.00291    0.00195
121 Cu    0.00057    0.00506    0.00077
122 H    -0.01111    0.02419    0.00080
123 H    -0.00518    0.00291    0.02987
124 H    -0.00014   -0.00015    0.00443
125 H    -0.01028   -0.01240    0.00365
126 H     0.00913   -0.00410   -0.01809
127 H     0.01772    0.03700   -0.01200
128 H     0.00880    0.00923   -0.00004
129 H    -0.00533   -0.00584    0.00856
130 H    -0.00224   -0.01366    0.01195
131 H    -0.00058    0.00496   -0.03770
132 H     0.04467   -0.00618   -0.01570
133 H    -0.02169    0.00335    0.00825
134 H     0.00647    0.00087   -0.00789
135 H    -0.03955   -0.05097    0.01211
136 H    -0.00411   -0.00498   -0.01952
137 H     0.01445    0.01244    0.01659
138 H     0.00435    0.00012    0.00954
139 O     0.04600   -0.06976   -0.05898
140 O    -0.03865    0.00681    0.00205
141 O     0.03186    0.08467    0.02380
142 O     0.00920    0.03016   -0.00342
143 O     0.01575   -0.01724    0.04150
144 O     0.04280   -0.02761    0.01668
145 O    -0.03526   -0.01560    0.04385
146 O    -0.10830   -0.02394   -0.00783

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160582    1.468476   14.188308    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442522    3.690537   14.188275    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729108    1.472544   14.194862    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015415    3.692267   14.194015    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292569    4.421700   16.307556    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012488    2.199705   16.306845    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720948    4.424550   16.278659    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436862    2.194569   16.302512    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727511    5.923175   14.194653    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014945    8.144170   14.195112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293854    5.916672   14.191760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581569    8.150440   14.182598    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580638    6.653131   16.258475    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292533    8.875747   16.302250    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008865    6.649762   16.304897    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297575    1.467155   14.192014    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584237    3.698952   14.193117    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153044    4.423507   16.279545    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585478    2.197609   16.276041    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160454    5.921127   14.188238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442184    8.142140   14.188519    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721464    8.876575   16.277412    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436310    6.645884   16.304534    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152012    8.873743   16.281019    ( 0.0000,  0.0000,  0.0000)
  48 H      0.312231    1.749879   19.689250    ( 0.0000,  0.0000,  0.0000)
  49 H      7.417361    2.652872   18.555007    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129801    2.373737   20.087077    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050495    4.556046   19.675648    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200223    4.504807   18.576602    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773271    4.005688   19.692023    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379327    4.880466   18.534544    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696876    1.435386   20.060312    ( 0.0000,  0.0000,  0.0000)
  56 H      4.625171    3.156221   20.067836    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356342    6.177966   19.664905    ( 0.0000,  0.0000,  0.0000)
  58 H      7.555985    6.926783   18.585669    ( 0.0000,  0.0000,  0.0000)
  59 H      6.788778    6.884967   20.001095    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053788    9.046369   19.661606    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209707    8.918865   18.581814    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795829    8.467396   19.703791    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361121    9.353245   18.537876    ( 0.0000,  0.0000,  0.0000)
  64 H      4.884732    5.949909   20.280654    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815137    7.526700   20.292488    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514266    2.566419   19.558460    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059953    4.468241   19.579190    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327332    0.405709   19.554129    ( 0.0000,  0.0000,  0.0000)
  69 O      5.135845    2.310671   20.443613    ( 0.0000,  0.0000,  0.0000)
  70 O      7.734073    6.970340   19.570350    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061547    8.978423   19.578136    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327461    4.842834   19.550606    ( 0.0000,  0.0000,  0.0000)
  73 O      5.350588    6.758037   20.642108    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874564    1.471537   14.182598    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155640    3.693354   14.193931    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444836    1.472325   14.195022    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732998    3.689517   14.194634    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008688    4.419609   16.319124    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726507    2.197920   16.317406    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443813    4.426231   16.270433    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152624    2.195362   16.300454    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447047    5.924718   14.193996    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731938    8.144197   14.199086    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010765    5.915677   14.198877    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292621    8.146948   14.191108    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294101    6.648853   16.287936    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006173    8.870731   16.326243    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726705    6.651992   16.318396    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010780    1.462747   14.200556    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293502    3.694318   14.190603    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866290    4.425686   16.293940    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295089    2.196308   16.288274    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875900    5.919617   14.191261    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159683    8.145966   14.183158    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438747    8.878955   16.284763    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156156    6.655616   16.289610    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867010    8.877685   16.265705    ( 0.0000,  0.0000,  0.0000)
 122 H      8.084189    1.725266   19.663708    ( 0.0000,  0.0000,  0.0000)
 123 H     15.022465    2.625207   18.574651    ( 0.0000,  0.0000,  0.0000)
 124 H     13.674667    2.404766   20.122615    ( 0.0000,  0.0000,  0.0000)
 125 H     10.588274    4.577790   19.715860    ( 0.0000,  0.0000,  0.0000)
 126 H     11.786868    4.472545   18.555180    ( 0.0000,  0.0000,  0.0000)
 127 H      8.623696    3.943843   19.844768    ( 0.0000,  0.0000,  0.0000)
 128 H     12.282953    1.487023   20.052514    ( 0.0000,  0.0000,  0.0000)
 129 H     12.181539    3.254748   20.022944    ( 0.0000,  0.0000,  0.0000)
 130 H      8.712860    5.550576   19.823626    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073209    7.075703   18.550270    ( 0.0000,  0.0000,  0.0000)
 132 H     13.846156    6.792858   20.064933    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720085    8.989847   19.638554    ( 0.0000,  0.0000,  0.0000)
 134 H     11.894808    8.907196   18.554350    ( 0.0000,  0.0000,  0.0000)
 135 H      8.548707    8.411838   19.662258    ( 0.0000,  0.0000,  0.0000)
 136 H      9.113666    9.350979   18.521458    ( 0.0000,  0.0000,  0.0000)
 137 H     12.384945    5.858823   20.062342    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330822    7.560880   20.083891    ( 0.0000,  0.0000,  0.0000)
 139 O     15.153516    2.580430   19.581363    ( 0.0000,  0.0000,  0.0000)
 140 O     11.670912    4.474423   19.562874    ( 0.0000,  0.0000,  0.0000)
 141 O      9.089349    0.376542   19.536008    ( 0.0000,  0.0000,  0.0000)
 142 O     12.679946    2.363832   20.436414    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190845    7.012358   19.562454    ( 0.0000,  0.0000,  0.0000)
 144 O     11.749913    8.922074   19.560176    ( 0.0000,  0.0000,  0.0000)
 145 O      9.236250    4.712286   20.041187    ( 0.0000,  0.0000,  0.0000)
 146 O     12.839624    6.717981   20.443155    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:58:40  -4.01   +inf  -537.188543    3             
iter:   2  03:59:38  -5.24  -3.41  -537.184802    3             
iter:   3  04:00:35  -5.49  -3.58  -537.183663    3             
iter:   4  04:01:32  -5.18  -3.61  -537.182087    2             
iter:   5  04:02:30  -5.61  -3.65  -537.181078    3             
iter:   6  04:03:27  -6.03  -3.91  -537.180807    3             
iter:   7  04:04:25  -6.22  -4.04  -537.180800    2             
iter:   8  04:05:22  -6.29  -4.14  -537.180722    2             
iter:   9  04:06:19  -6.95  -4.35  -537.180604    2             
iter:  10  04:07:17  -6.94  -4.45  -537.180615    2             
iter:  11  04:08:14  -7.09  -4.52  -537.180576    2             
iter:  12  04:09:11  -7.64  -4.63  -537.180600    2             

Converged after 12 iterations.

Dipole moment: (92.046459, -21.787042, 0.947516) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.115195
Potential:     +923.323217
External:        +0.000000
XC:            -249.715000
Entropy (-ST):   -1.071468
Local:          +21.862112
--------------------------
Free energy:   -537.716334
Extrapolated:  -537.180600

Fermi level: -1.93948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02917    0.35515
  0   592     -2.01441    0.33951
  0   593     -1.91941    0.22500
  0   594     -1.90287    0.20474

  1   591     -2.08485    0.40528
  1   592     -2.01981    0.34534
  1   593     -1.99661    0.31954
  1   594     -1.98322    0.30382


No gap

Forces in eV/Ang:
  0 Cu   -0.00135   -0.00049    0.03638
  1 Cu    0.00171    0.00434    0.04644
  2 Cu    0.00205   -0.00005    0.04483
  3 Cu    0.00112    0.00112    0.04640
  4 Cu    0.00250   -0.00815   -0.04921
  5 Cu    0.00643   -0.00905   -0.03890
  6 Cu   -0.00066   -0.00626   -0.03270
  7 Cu   -0.00872   -0.01196   -0.03099
  8 Cu   -0.00052   -0.00051    0.00351
  9 Cu    0.00180   -0.00014   -0.00106
 10 Cu    0.00361   -0.00187   -0.00065
 11 Cu    0.00227   -0.00105    0.00317
 12 Cu    0.00330   -0.00339    0.00201
 13 Cu    0.00487    0.00031    0.00089
 14 Cu    0.00540   -0.00450    0.00466
 15 Cu   -0.00041   -0.00148    0.00194
 16 Cu   -0.00006    0.00071    0.04617
 17 Cu   -0.00104    0.00051    0.03646
 18 Cu    0.00285    0.00033    0.03808
 19 Cu    0.00095   -0.00082    0.04112
 20 Cu   -0.01234   -0.01589   -0.04820
 21 Cu   -0.01002   -0.01056   -0.03321
 22 Cu   -0.00241   -0.00217   -0.03441
 23 Cu    0.00345    0.00097   -0.00114
 24 Cu    0.00485    0.00091    0.00125
 25 Cu    0.00371    0.00213    0.00225
 26 Cu    0.00242    0.00200    0.00469
 27 Cu   -0.00141    0.00078   -0.00816
 28 Cu    0.00218    0.00299    0.00104
 29 Cu    0.00481    0.00449    0.00056
 30 Cu    0.00185   -0.00011    0.04488
 31 Cu    0.00046    0.00254    0.03655
 32 Cu   -0.00982    0.00031   -0.06292
 33 Cu   -0.00787   -0.00595   -0.05639
 34 Cu    0.00224   -0.00020    0.00838
 35 Cu   -0.00076   -0.00076    0.00272
 36 Cu   -0.00358   -0.00310    0.00146
 37 Cu   -0.00304   -0.00249   -0.00615
 38 Cu    0.00006    0.00130    0.04463
 39 Cu    0.00111    0.00231    0.04727
 40 Cu   -0.00893   -0.00547   -0.05469
 41 Cu    0.00322   -0.00929   -0.04376
 42 Cu    0.00524   -0.00835   -0.04231
 43 Cu   -0.00282   -0.00022    0.00013
 44 Cu    0.00171    0.00162    0.00094
 45 Cu    0.00140    0.00280    0.00044
 46 Cu   -0.00212    0.00624    0.00073
 47 Cu   -0.00147    0.00315    0.00274
 48 H     0.05723   -0.08243    0.01301
 49 H    -0.01175   -0.00707   -0.05021
 50 H     0.07342    0.01653   -0.03373
 51 H     0.10429    0.01055    0.00206
 52 H     0.00173    0.00736    0.05146
 53 H    -0.00530   -0.01321    0.00346
 54 H    -0.00060   -0.00341    0.04612
 55 H     0.03446    0.07706    0.03160
 56 H     0.01103    0.03236    0.00108
 57 H     0.05760   -0.08242    0.02198
 58 H    -0.02355    0.01245   -0.05638
 59 H     0.03272   -0.00533   -0.00167
 60 H    -0.03613   -0.00074    0.00526
 61 H     0.01040   -0.01882   -0.03997
 62 H    -0.04832   -0.08027    0.01541
 63 H    -0.00555   -0.00384    0.06468
 64 H     0.02060    0.03650    0.01299
 65 H    -0.03073    0.03269   -0.01789
 66 O    -0.01104    0.07876    0.04389
 67 O    -0.13928   -0.02989   -0.06040
 68 O     0.06844    0.09373   -0.07985
 69 O    -0.14779   -0.16211    0.02632
 70 O     0.02227    0.00228    0.04732
 71 O     0.04753   -0.01479    0.05755
 72 O     0.01343    0.00526   -0.05422
 73 O    -0.00714   -0.08686    0.02459
 74 Cu   -0.00054    0.00131    0.03872
 75 Cu    0.00054    0.00261    0.04603
 76 Cu    0.00230    0.00175    0.04251
 77 Cu    0.00042    0.00054    0.04318
 78 Cu   -0.00221   -0.00227   -0.03093
 79 Cu    0.01292   -0.00368   -0.05611
 80 Cu   -0.00403   -0.02222   -0.03802
 81 Cu    0.00010   -0.01120   -0.02197
 82 Cu   -0.00031   -0.00112    0.00762
 83 Cu    0.00191   -0.00160    0.00075
 84 Cu    0.00059   -0.00112    0.00598
 85 Cu   -0.00196    0.00027    0.00376
 86 Cu   -0.00151   -0.00295   -0.00118
 87 Cu    0.00024    0.00504   -0.00132
 88 Cu   -0.00115   -0.00378   -0.00104
 89 Cu   -0.00057    0.00097   -0.00106
 90 Cu   -0.00157   -0.00070    0.04725
 91 Cu   -0.00069    0.00201    0.03947
 92 Cu    0.00102    0.00186    0.03850
 93 Cu    0.00017   -0.00091    0.04533
 94 Cu   -0.00769   -0.01797   -0.03217
 95 Cu   -0.00121   -0.01150   -0.02337
 96 Cu   -0.00996   -0.00425   -0.03920
 97 Cu    0.00018    0.00109    0.00148
 98 Cu   -0.00456    0.00037    0.00132
 99 Cu   -0.00444   -0.00066    0.00365
100 Cu   -0.00423   -0.00070    0.00228
101 Cu    0.00019    0.00225    0.00179
102 Cu    0.00352    0.00252   -0.00335
103 Cu    0.00084   -0.00072   -0.00146
104 Cu   -0.00031    0.00025    0.04558
105 Cu   -0.00145    0.00298    0.03843
106 Cu   -0.01140   -0.00373   -0.03781
107 Cu   -0.00338    0.00687   -0.05180
108 Cu   -0.00451   -0.00037    0.00218
109 Cu   -0.00313    0.00057    0.00309
110 Cu   -0.00280   -0.00572   -0.00475
111 Cu   -0.00056   -0.00110    0.00196
112 Cu    0.00164    0.00128    0.04200
113 Cu    0.00203   -0.00023    0.04395
114 Cu   -0.00465   -0.01707   -0.05563
115 Cu    0.01282   -0.00830   -0.04617
116 Cu    0.00597   -0.01015   -0.03254
117 Cu    0.00037    0.00250   -0.00241
118 Cu   -0.00076    0.00127    0.00478
119 Cu   -0.00038    0.00265   -0.00739
120 Cu   -0.00070   -0.00189    0.00028
121 Cu   -0.00446    0.00377    0.00045
122 H     0.03084   -0.04199   -0.00190
123 H     0.00011   -0.00550    0.03180
124 H     0.04860    0.01068   -0.01320
125 H    -0.00816   -0.01101    0.00793
126 H    -0.01579   -0.00323    0.02683
127 H     0.00521   -0.00467    0.00236
128 H     0.05180    0.07690    0.03959
129 H     0.00361    0.01476    0.01410
130 H    -0.02806    0.05558    0.01080
131 H     0.00761   -0.00363    0.05226
132 H     0.00302   -0.01469    0.00613
133 H     0.08384    0.00019    0.01016
134 H     0.02844   -0.00028   -0.06656
135 H    -0.02173   -0.02559    0.00622
136 H    -0.00621   -0.00830    0.08673
137 H     0.02629    0.03484    0.03052
138 H     0.02184   -0.01956    0.01982
139 O    -0.06026    0.10263   -0.06799
140 O    -0.02368    0.03216   -0.05499
141 O     0.03014    0.00816   -0.09555
142 O    -0.15034   -0.09892   -0.02220
143 O    -0.08160    0.09590   -0.08215
144 O    -0.13073    0.00889    0.06697
145 O     0.02044   -0.05442    0.01441
146 O    -0.06048   -0.02510   -0.06322

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160330    1.468873   14.188646    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442384    3.690922   14.188325    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729172    1.472647   14.194960    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015454    3.692286   14.193829    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292972    4.422172   16.306954    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012802    2.200022   16.308243    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720964    4.424877   16.279098    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436475    2.194741   16.303617    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727868    5.923453   14.194511    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015440    8.144397   14.195703    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294387    5.917011   14.191720    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581943    8.150930   14.183636    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580617    6.653665   16.257502    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293171    8.875884   16.303266    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009521    6.649776   16.304601    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297755    1.467077   14.192949    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584582    3.698792   14.192625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153047    4.423681   16.280070    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585381    2.197791   16.275991    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160263    5.921406   14.188052    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442391    8.142466   14.188527    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721537    8.876426   16.277715    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436628    6.646035   16.304304    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152162    8.873775   16.280935    ( 0.0000,  0.0000,  0.0000)
  48 H      0.313907    1.749474   19.689740    ( 0.0000,  0.0000,  0.0000)
  49 H      7.418124    2.651710   18.553418    ( 0.0000,  0.0000,  0.0000)
  50 H      6.131385    2.374654   20.086424    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053222    4.559110   19.675279    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200155    4.506854   18.574527    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775013    4.005767   19.692683    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379652    4.880340   18.534905    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696613    1.436085   20.059907    ( 0.0000,  0.0000,  0.0000)
  56 H      4.624528    3.158477   20.064450    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356831    6.176999   19.664497    ( 0.0000,  0.0000,  0.0000)
  58 H      7.562910    6.924065   18.584192    ( 0.0000,  0.0000,  0.0000)
  59 H      6.793627    6.885465   20.001017    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053083    9.046475   19.661701    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208745    8.922185   18.579317    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796973    8.465986   19.703828    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360994    9.353186   18.538425    ( 0.0000,  0.0000,  0.0000)
  64 H      4.886433    5.953158   20.282131    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814078    7.527817   20.293610    ( 0.0000,  0.0000,  0.0000)
  66 O      7.515738    2.567450   19.559291    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058694    4.465540   19.575646    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328272    0.407170   19.553493    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132413    2.309691   20.442797    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738906    6.969814   19.570681    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061833    8.976982   19.577241    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327949    4.844147   19.549730    ( 0.0000,  0.0000,  0.0000)
  73 O      5.351451    6.759646   20.644426    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874805    1.471485   14.183428    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155969    3.693266   14.193662    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445022    1.472150   14.195671    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732765    3.689538   14.194817    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008866    4.420050   16.319885    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726590    2.198502   16.318268    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443482    4.426615   16.270962    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152495    2.195663   16.300723    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446823    5.924880   14.194459    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731594    8.144381   14.199601    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010399    5.915857   14.199087    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292420    8.147153   14.191290    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294470    6.649037   16.288208    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006576    8.870813   16.326382    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726284    6.652270   16.319390    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010467    1.462950   14.201071    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293279    3.694632   14.190933    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866149    4.426016   16.293239    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295624    2.196469   16.288483    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876197    5.920009   14.191175    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159717    8.146302   14.184285    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438435    8.878961   16.285597    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155806    6.655932   16.290435    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866675    8.877912   16.266042    ( 0.0000,  0.0000,  0.0000)
 122 H      8.084449    1.723134   19.663404    ( 0.0000,  0.0000,  0.0000)
 123 H     15.022766    2.625001   18.575022    ( 0.0000,  0.0000,  0.0000)
 124 H     13.670706    2.404029   20.123759    ( 0.0000,  0.0000,  0.0000)
 125 H     10.588589    4.577964   19.719764    ( 0.0000,  0.0000,  0.0000)
 126 H     11.782133    4.472887   18.556318    ( 0.0000,  0.0000,  0.0000)
 127 H      8.625258    3.940461   19.851168    ( 0.0000,  0.0000,  0.0000)
 128 H     12.280163    1.485985   20.052468    ( 0.0000,  0.0000,  0.0000)
 129 H     12.179276    3.256017   20.023062    ( 0.0000,  0.0000,  0.0000)
 130 H      8.714333    5.551059   19.827609    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072542    7.075234   18.550408    ( 0.0000,  0.0000,  0.0000)
 132 H     13.845961    6.792966   20.065205    ( 0.0000,  0.0000,  0.0000)
 133 H     10.719812    8.989308   19.637939    ( 0.0000,  0.0000,  0.0000)
 134 H     11.894888    8.906995   18.553297    ( 0.0000,  0.0000,  0.0000)
 135 H      8.550383    8.409589   19.659487    ( 0.0000,  0.0000,  0.0000)
 136 H      9.114640    9.351120   18.521521    ( 0.0000,  0.0000,  0.0000)
 137 H     12.386248    5.859373   20.062641    ( 0.0000,  0.0000,  0.0000)
 138 H     12.331840    7.560631   20.084171    ( 0.0000,  0.0000,  0.0000)
 139 O     15.152907    2.582618   19.581870    ( 0.0000,  0.0000,  0.0000)
 140 O     11.671691    4.475469   19.563735    ( 0.0000,  0.0000,  0.0000)
 141 O      9.090453    0.373849   19.533657    ( 0.0000,  0.0000,  0.0000)
 142 O     12.674558    2.361577   20.436339    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190430    7.013645   19.560715    ( 0.0000,  0.0000,  0.0000)
 144 O     11.747095    8.921943   19.559891    ( 0.0000,  0.0000,  0.0000)
 145 O      9.238740    4.710662   20.041008    ( 0.0000,  0.0000,  0.0000)
 146 O     12.840874    6.718253   20.442449    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:10:47  -4.40   +inf  -537.185981    2             
iter:   2  04:11:44  -5.69  -3.62  -537.184797    3             
iter:   3  04:12:41  -5.51  -3.75  -537.184081    3             
iter:   4  04:13:39  -5.78  -3.91  -537.183444    3             
iter:   5  04:14:36  -6.22  -4.01  -537.183386    3             
iter:   6  04:15:33  -6.62  -4.10  -537.183187    2             
iter:   7  04:16:31  -6.36  -4.19  -537.183227    2             
iter:   8  04:17:28  -6.95  -4.39  -537.183233    2             
iter:   9  04:18:25  -7.08  -4.54  -537.183173    2             
iter:  10  04:19:22  -6.82  -4.68  -537.183174    2             
iter:  11  04:20:19  -7.65  -4.80  -537.183154    2             

Converged after 11 iterations.

Dipole moment: (92.014227, -21.775818, 0.952029) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.435712
Potential:     +923.575998
External:        +0.000000
XC:            -249.641086
Entropy (-ST):   -1.071512
Local:          +21.853401
--------------------------
Free energy:   -537.718910
Extrapolated:  -537.183154

Fermi level: -1.93843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02817    0.35520
  0   592     -2.01342    0.33957
  0   593     -1.91839    0.22504
  0   594     -1.90173    0.20464

  1   591     -2.08384    0.40531
  1   592     -2.01876    0.34533
  1   593     -1.99550    0.31946
  1   594     -1.98235    0.30404


No gap

Forces in eV/Ang:
  0 Cu   -0.00177   -0.00044    0.03482
  1 Cu    0.00084    0.00419    0.04470
  2 Cu    0.00245   -0.00021    0.04347
  3 Cu    0.00125    0.00108    0.04492
  4 Cu    0.00167   -0.00839   -0.05067
  5 Cu    0.00574   -0.00880   -0.03946
  6 Cu   -0.00143   -0.00722   -0.03310
  7 Cu   -0.00881   -0.01211   -0.03016
  8 Cu    0.00162   -0.00182    0.00103
  9 Cu    0.00321   -0.00291    0.00046
 10 Cu    0.00388   -0.00063    0.00435
 11 Cu    0.00303   -0.00236    0.00761
 12 Cu   -0.00232   -0.00678    0.00014
 13 Cu   -0.00072    0.00118   -0.00764
 14 Cu    0.00479   -0.00725   -0.00356
 15 Cu    0.00707    0.00027   -0.00410
 16 Cu   -0.00083    0.00074    0.04446
 17 Cu   -0.00140    0.00077    0.03462
 18 Cu    0.00238    0.00018    0.03648
 19 Cu    0.00035   -0.00073    0.03955
 20 Cu   -0.01236   -0.01490   -0.04745
 21 Cu   -0.01006   -0.01017   -0.03467
 22 Cu   -0.00254   -0.00162   -0.03593
 23 Cu    0.00280    0.00041   -0.00087
 24 Cu    0.00288    0.00199   -0.00089
 25 Cu    0.00081   -0.00104   -0.00097
 26 Cu   -0.00153    0.00122   -0.00556
 27 Cu   -0.00018   -0.00031   -0.00263
 28 Cu   -0.00236    0.00556   -0.00280
 29 Cu   -0.00074    0.00181    0.00098
 30 Cu    0.00123   -0.00012    0.04303
 31 Cu   -0.00001    0.00226    0.03443
 32 Cu   -0.01034    0.00040   -0.06115
 33 Cu   -0.00837   -0.00604   -0.05692
 34 Cu   -0.00110    0.00165    0.00520
 35 Cu   -0.00303    0.00034    0.00503
 36 Cu   -0.00005   -0.00218   -0.00212
 37 Cu   -0.00248   -0.00170   -0.00316
 38 Cu    0.00065    0.00126    0.04338
 39 Cu    0.00110    0.00240    0.04594
 40 Cu   -0.00907   -0.00468   -0.05576
 41 Cu    0.00351   -0.00850   -0.04456
 42 Cu    0.00511   -0.00786   -0.04421
 43 Cu   -0.00201   -0.00041    0.00015
 44 Cu    0.00113    0.00180   -0.00018
 45 Cu    0.00134    0.00725   -0.00317
 46 Cu   -0.00225    0.00315    0.00106
 47 Cu   -0.00027    0.00265   -0.00065
 48 H    -0.00354    0.00291    0.00665
 49 H    -0.00536   -0.00568    0.01657
 50 H    -0.02377    0.00037    0.00292
 51 H     0.00946    0.01078    0.00250
 52 H     0.00164    0.00597    0.01281
 53 H     0.00062    0.00262   -0.00008
 54 H     0.00095   -0.00095    0.00441
 55 H     0.00528    0.03181    0.00608
 56 H     0.00869   -0.00794    0.00891
 57 H     0.02215   -0.02627    0.00941
 58 H    -0.01218    0.00691   -0.00549
 59 H     0.03594   -0.00158   -0.01092
 60 H     0.00664   -0.00518   -0.00086
 61 H     0.00334   -0.01820   -0.00224
 62 H    -0.00903   -0.01151    0.00453
 63 H    -0.00166    0.00340    0.02001
 64 H     0.00971   -0.00448    0.00166
 65 H    -0.00441    0.01812   -0.00652
 66 O    -0.00307    0.01258   -0.02366
 67 O    -0.00419   -0.00882   -0.00059
 68 O     0.00600    0.01243   -0.01755
 69 O     0.02278   -0.03301   -0.00166
 70 O    -0.02075   -0.01035    0.00004
 71 O     0.00177   -0.02598    0.01462
 72 O    -0.01074   -0.00417   -0.00023
 73 O    -0.00806   -0.02954   -0.00265
 74 Cu   -0.00033    0.00124    0.03731
 75 Cu    0.00086    0.00229    0.04484
 76 Cu    0.00233    0.00168    0.04062
 77 Cu    0.00064    0.00016    0.04137
 78 Cu   -0.00099   -0.00311   -0.03139
 79 Cu    0.01351   -0.00407   -0.05516
 80 Cu   -0.00350   -0.02247   -0.03748
 81 Cu    0.00093   -0.01141   -0.02153
 82 Cu   -0.00155    0.00179    0.00154
 83 Cu    0.00051   -0.00065    0.00221
 84 Cu    0.00091    0.00154    0.00231
 85 Cu    0.00028    0.00118    0.00450
 86 Cu   -0.00349   -0.00174   -0.00642
 87 Cu   -0.00172    0.00334   -0.00646
 88 Cu    0.00123   -0.00491   -0.00674
 89 Cu    0.00083   -0.00022   -0.00256
 90 Cu   -0.00105   -0.00059    0.04625
 91 Cu   -0.00013    0.00220    0.03838
 92 Cu    0.00128    0.00199    0.03716
 93 Cu    0.00045   -0.00055    0.04436
 94 Cu   -0.00772   -0.01757   -0.03180
 95 Cu   -0.00095   -0.01105   -0.02291
 96 Cu   -0.01038   -0.00407   -0.03980
 97 Cu    0.00237    0.00012   -0.00150
 98 Cu   -0.00101   -0.00100   -0.00289
 99 Cu   -0.00382   -0.00094    0.00343
100 Cu   -0.00352   -0.00052   -0.00063
101 Cu   -0.00176    0.00045   -0.00556
102 Cu    0.00017    0.00185   -0.00580
103 Cu    0.00384   -0.00160   -0.00588
104 Cu    0.00009    0.00008    0.04445
105 Cu   -0.00081    0.00277    0.03709
106 Cu   -0.01147   -0.00361   -0.03724
107 Cu   -0.00294    0.00585   -0.05291
108 Cu   -0.00238    0.00005   -0.00071
109 Cu   -0.00378   -0.00029    0.00137
110 Cu   -0.00035   -0.00699   -0.00277
111 Cu   -0.00275   -0.00052    0.00043
112 Cu    0.00152    0.00139    0.04026
113 Cu    0.00216    0.00014    0.04243
114 Cu   -0.00442   -0.01601   -0.05480
115 Cu    0.01297   -0.00792   -0.04527
116 Cu    0.00679   -0.00957   -0.03359
117 Cu   -0.00046   -0.00096   -0.00431
118 Cu   -0.00005   -0.00074   -0.00427
119 Cu    0.00111    0.00483   -0.00728
120 Cu    0.00110   -0.00224   -0.00139
121 Cu   -0.00061    0.00498   -0.00212
122 H     0.00194   -0.00298   -0.00110
123 H    -0.00479    0.00017    0.03044
124 H     0.00966    0.00307    0.00017
125 H    -0.01049   -0.01177    0.00829
126 H    -0.00819   -0.00368   -0.00216
127 H     0.01471    0.01785    0.00271
128 H     0.01798    0.03025    0.01239
129 H    -0.00425    0.00193    0.01086
130 H    -0.00855    0.00625    0.01706
131 H     0.00124    0.00210   -0.00843
132 H     0.03038   -0.00907   -0.00727
133 H     0.01385    0.00107    0.00795
134 H     0.01456    0.00034   -0.02806
135 H    -0.03270   -0.04427    0.00609
136 H    -0.00496   -0.00575    0.01520
137 H     0.02083    0.01983    0.02144
138 H     0.01308   -0.00693    0.01369
139 O    -0.00047   -0.01223   -0.05180
140 O    -0.02364    0.02269   -0.01953
141 O     0.01658    0.05904   -0.00669
142 O    -0.05004   -0.00921   -0.01375
143 O    -0.01294    0.02412    0.00349
144 O    -0.01606   -0.01419    0.02673
145 O    -0.01676   -0.02625   -0.00184
146 O    -0.08770   -0.01959   -0.02367

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|    H            H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160429    1.468483   14.188359    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442539    3.690354   14.188086    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729389    1.472766   14.195219    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015676    3.691994   14.194496    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292227    4.421187   16.306766    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012266    2.200019   16.306278    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721248    4.424038   16.277478    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437384    2.194635   16.302079    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727782    5.923377   14.193952    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015404    8.144551   14.194754    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294052    5.916625   14.190945    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581486    8.150904   14.181741    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580473    6.653182   16.257356    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292145    8.876394   16.302029    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008740    6.649892   16.304208    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297367    1.467384   14.192610    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584097    3.698922   14.193294    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152776    4.423519   16.279239    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585049    2.197657   16.275599    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159956    5.921150   14.187910    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442128    8.142444   14.188044    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721474    8.877255   16.276087    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436136    6.646126   16.304068    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151780    8.873875   16.280804    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311034    1.750718   19.691900    ( 0.0000,  0.0000,  0.0000)
  49 H      7.418326    2.651140   18.555066    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128094    2.369956   20.083541    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053849    4.557127   19.674358    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199554    4.503525   18.574230    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774006    4.006206   19.691891    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380224    4.880134   18.534478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697563    1.434239   20.057621    ( 0.0000,  0.0000,  0.0000)
  56 H      4.623890    3.152080   20.061268    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358021    6.175121   19.663973    ( 0.0000,  0.0000,  0.0000)
  58 H      7.561209    6.919468   18.582004    ( 0.0000,  0.0000,  0.0000)
  59 H      6.790451    6.883496   19.997057    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052738    9.036886   19.661134    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205997    8.908135   18.578966    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794287    8.465812   19.702492    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360593    9.355795   18.539506    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888869    5.945058   20.277852    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814493    7.523147   20.288914    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514880    2.564502   19.558334    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059505    4.462783   19.574902    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328269    0.407131   19.552834    ( 0.0000,  0.0000,  0.0000)
  69 O      5.133363    2.303282   20.440327    ( 0.0000,  0.0000,  0.0000)
  70 O      7.736321    6.966533   19.569197    ( 0.0000,  0.0000,  0.0000)
  71 O      4.060791    8.965261   19.577274    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327332    4.843128   19.549176    ( 0.0000,  0.0000,  0.0000)
  73 O      5.350484    6.753878   20.641129    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874545    1.471755   14.182957    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155736    3.693234   14.194261    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444808    1.472321   14.195588    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732712    3.689696   14.195306    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.007977    4.419774   16.318765    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725914    2.198588   16.317420    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443502    4.425840   16.270400    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152476    2.195641   16.300689    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447027    5.924833   14.194286    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731436    8.144036   14.198997    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009755    5.915679   14.199269    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291848    8.147008   14.190923    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293596    6.648909   16.287134    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005793    8.870935   16.325744    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726591    6.651988   16.318527    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010094    1.462868   14.200742    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292665    3.694415   14.190822    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866035    4.425104   16.293561    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294472    2.196359   16.288226    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876101    5.919649   14.190651    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159615    8.145871   14.182980    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438462    8.879612   16.284778    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155814    6.655449   16.290202    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866696    8.878423   16.265650    ( 0.0000,  0.0000,  0.0000)
 122 H      8.083317    1.721140   19.662334    ( 0.0000,  0.0000,  0.0000)
 123 H     15.019352    2.625681   18.577345    ( 0.0000,  0.0000,  0.0000)
 124 H     13.660168    2.406825   20.127268    ( 0.0000,  0.0000,  0.0000)
 125 H     10.575533    4.575349   19.724494    ( 0.0000,  0.0000,  0.0000)
 126 H     11.770250    4.469351   18.557338    ( 0.0000,  0.0000,  0.0000)
 127 H      8.620714    3.938001   19.853697    ( 0.0000,  0.0000,  0.0000)
 128 H     12.273839    1.490877   20.052717    ( 0.0000,  0.0000,  0.0000)
 129 H     12.166752    3.262608   20.021062    ( 0.0000,  0.0000,  0.0000)
 130 H      8.709069    5.547453   19.830445    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072039    7.074842   18.550908    ( 0.0000,  0.0000,  0.0000)
 132 H     13.848553    6.789987   20.063471    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720768    8.985542   19.636993    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896002    8.905201   18.551893    ( 0.0000,  0.0000,  0.0000)
 135 H      8.547291    8.406440   19.657554    ( 0.0000,  0.0000,  0.0000)
 136 H      9.113957    9.349085   18.520719    ( 0.0000,  0.0000,  0.0000)
 137 H     12.384419    5.858730   20.064054    ( 0.0000,  0.0000,  0.0000)
 138 H     12.331256    7.559871   20.084002    ( 0.0000,  0.0000,  0.0000)
 139 O     15.148741    2.583371   19.581319    ( 0.0000,  0.0000,  0.0000)
 140 O     11.659389    4.474008   19.564131    ( 0.0000,  0.0000,  0.0000)
 141 O      9.086500    0.374991   19.532614    ( 0.0000,  0.0000,  0.0000)
 142 O     12.664041    2.365117   20.435546    ( 0.0000,  0.0000,  0.0000)
 143 O     15.188488    7.013242   19.559717    ( 0.0000,  0.0000,  0.0000)
 144 O     11.746096    8.919423   19.561193    ( 0.0000,  0.0000,  0.0000)
 145 O      9.234872    4.707139   20.043776    ( 0.0000,  0.0000,  0.0000)
 146 O     12.838632    6.715581   20.441175    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:21:55  -3.99   +inf  -537.194904    2             
iter:   2  04:22:52  -4.85  -3.33  -537.190180    3             
iter:   3  04:23:50  -5.59  -3.39  -537.186920    2             
iter:   4  04:24:47  -4.88  -3.60  -537.185402    2             
iter:   5  04:25:45  -5.90  -3.79  -537.184545    3             
iter:   6  04:26:42  -5.70  -3.90  -537.184283    3             
iter:   7  04:27:39  -6.14  -4.08  -537.184328    2             
iter:   8  04:28:37  -6.41  -4.23  -537.184144    3             
iter:   9  04:29:34  -6.58  -4.37  -537.184161    2             
iter:  10  04:30:31  -7.13  -4.43  -537.184087    2             
iter:  11  04:31:29  -7.36  -4.56  -537.184119    2             
iter:  12  04:32:26  -7.18  -4.69  -537.184091    2             
iter:  13  04:33:23  -7.64  -4.84  -537.184085    2             

Converged after 13 iterations.

Dipole moment: (91.973835, -20.294004, 0.956744) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.740290
Potential:     +923.037412
External:        +0.000000
XC:            -249.799607
Entropy (-ST):   -1.071503
Local:          +21.854151
--------------------------
Free energy:   -537.719837
Extrapolated:  -537.184085

Fermi level: -1.93625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02601    0.35523
  0   592     -2.01107    0.33939
  0   593     -1.91611    0.22490
  0   594     -1.89981    0.20494

  1   591     -2.08148    0.40517
  1   592     -2.01664    0.34540
  1   593     -1.99344    0.31959
  1   594     -1.98010    0.30395


No gap

Forces in eV/Ang:
  0 Cu   -0.00047   -0.00034    0.03488
  1 Cu    0.00172    0.00312    0.04562
  2 Cu    0.00239   -0.00049    0.04287
  3 Cu    0.00181    0.00070    0.04518
  4 Cu    0.00340   -0.00935   -0.04882
  5 Cu    0.00779   -0.00749   -0.03940
  6 Cu   -0.00192   -0.00846   -0.03264
  7 Cu   -0.00847   -0.01043   -0.03186
  8 Cu    0.00021    0.00089    0.00276
  9 Cu    0.00143    0.00073   -0.00181
 10 Cu    0.00190   -0.00126   -0.00613
 11 Cu   -0.00035   -0.00005   -0.00304
 12 Cu    0.00188    0.00123    0.00499
 13 Cu    0.00256    0.00196    0.00191
 14 Cu    0.00088    0.00064    0.00483
 15 Cu   -0.00355    0.00129    0.00125
 16 Cu   -0.00098    0.00046    0.04432
 17 Cu   -0.00195    0.00191    0.03431
 18 Cu    0.00286    0.00020    0.03619
 19 Cu    0.00084    0.00037    0.03872
 20 Cu   -0.01347   -0.01385   -0.05296
 21 Cu   -0.01103   -0.01248   -0.03564
 22 Cu   -0.00255   -0.00331   -0.03736
 23 Cu    0.00118   -0.00050    0.00245
 24 Cu    0.00084    0.00008    0.00104
 25 Cu    0.00094    0.00089    0.00536
 26 Cu    0.00234    0.00102    0.00653
 27 Cu   -0.00145   -0.00047   -0.00544
 28 Cu    0.00135   -0.00089   -0.00094
 29 Cu    0.00143    0.00124    0.00168
 30 Cu    0.00128    0.00013    0.04364
 31 Cu   -0.00088    0.00098    0.03587
 32 Cu   -0.01103    0.00229   -0.06477
 33 Cu   -0.00824   -0.00600   -0.05612
 34 Cu    0.00136    0.00025    0.00060
 35 Cu    0.00007   -0.00048   -0.00087
 36 Cu    0.00055   -0.00216    0.00034
 37 Cu   -0.00211   -0.00031   -0.00456
 38 Cu    0.00003    0.00158    0.04295
 39 Cu    0.00129    0.00277    0.04491
 40 Cu   -0.00944   -0.00501   -0.05672
 41 Cu    0.00378   -0.00763   -0.04649
 42 Cu    0.00495   -0.00905   -0.04378
 43 Cu    0.00019   -0.00084    0.00052
 44 Cu    0.00212    0.00080    0.00250
 45 Cu   -0.00101   -0.00122    0.00264
 46 Cu    0.00002    0.00299    0.00168
 47 Cu   -0.00082    0.00148   -0.00092
 48 H    -0.02438    0.02783   -0.00858
 49 H    -0.01014   -0.00048   -0.06277
 50 H     0.06825   -0.00442   -0.02177
 51 H     0.01680    0.00747    0.00810
 52 H     0.00920    0.00593   -0.01713
 53 H    -0.02513   -0.03034    0.00149
 54 H    -0.00073   -0.00420   -0.00207
 55 H    -0.01780   -0.05259   -0.01684
 56 H     0.01819   -0.01290    0.02796
 57 H    -0.02658    0.03628    0.00036
 58 H    -0.00680    0.01053    0.01022
 59 H     0.01075   -0.00967    0.01396
 60 H    -0.01092   -0.00554    0.00743
 61 H     0.00793   -0.02190    0.00900
 62 H     0.02005    0.03710   -0.00845
 63 H    -0.00101    0.00274   -0.03032
 64 H     0.00687    0.02942    0.00732
 65 H    -0.01260   -0.01236   -0.00257
 66 O    -0.02488    0.06841    0.06230
 67 O    -0.02737   -0.02178    0.02168
 68 O    -0.02782   -0.03104    0.05172
 69 O    -0.07524    0.07098    0.05157
 70 O     0.01962    0.00547   -0.02637
 71 O     0.01858    0.01077   -0.00892
 72 O     0.01771    0.04393    0.00149
 73 O     0.00040   -0.03303    0.01701
 74 Cu   -0.00040    0.00064    0.03860
 75 Cu    0.00117    0.00245    0.04565
 76 Cu    0.00131    0.00168    0.04182
 77 Cu    0.00017   -0.00038    0.04294
 78 Cu   -0.00123   -0.00280   -0.02938
 79 Cu    0.01306   -0.00353   -0.05609
 80 Cu   -0.00473   -0.02189   -0.03778
 81 Cu   -0.00051   -0.01149   -0.02188
 82 Cu    0.00041   -0.00020    0.00193
 83 Cu    0.00117   -0.00051   -0.00297
 84 Cu   -0.00006   -0.00088    0.00024
 85 Cu   -0.00276   -0.00094   -0.00262
 86 Cu    0.00082   -0.00093   -0.00118
 87 Cu    0.00035    0.00154   -0.00171
 88 Cu   -0.00293    0.00057   -0.00208
 89 Cu    0.00039    0.00144   -0.00107
 90 Cu   -0.00117   -0.00001    0.04613
 91 Cu   -0.00086    0.00196    0.03757
 92 Cu    0.00203    0.00265    0.03792
 93 Cu    0.00081   -0.00068    0.04465
 94 Cu   -0.00895   -0.01870   -0.03358
 95 Cu   -0.00108   -0.01138   -0.02332
 96 Cu   -0.01166   -0.00449   -0.03971
 97 Cu   -0.00130    0.00012    0.00025
 98 Cu   -0.00406    0.00147    0.00042
 99 Cu   -0.00154   -0.00021   -0.00075
100 Cu   -0.00177   -0.00010    0.00182
101 Cu    0.00246    0.00182    0.00019
102 Cu    0.00167    0.00094   -0.00271
103 Cu   -0.00225    0.00165   -0.00223
104 Cu   -0.00008   -0.00061    0.04456
105 Cu   -0.00121    0.00288    0.03721
106 Cu   -0.01189   -0.00312   -0.03822
107 Cu   -0.00359    0.00529   -0.05146
108 Cu   -0.00285   -0.00069   -0.00020
109 Cu    0.00100   -0.00034    0.00034
110 Cu   -0.00082   -0.00110   -0.00147
111 Cu    0.00361   -0.00165   -0.00186
112 Cu    0.00119    0.00141    0.04076
113 Cu    0.00239    0.00076    0.04299
114 Cu   -0.00376   -0.01545   -0.05932
115 Cu    0.01345   -0.00840   -0.04757
116 Cu    0.00831   -0.01029   -0.03311
117 Cu    0.00096    0.00052    0.00063
118 Cu    0.00054    0.00176    0.00533
119 Cu    0.00114   -0.00211   -0.00381
120 Cu    0.00125   -0.00161   -0.00229
121 Cu   -0.00141   -0.00167   -0.00628
122 H     0.02589   -0.03839   -0.00162
123 H    -0.01727   -0.00214   -0.05750
124 H     0.01035    0.00908   -0.00826
125 H    -0.03132   -0.00341   -0.00865
126 H    -0.01716    0.00063   -0.01525
127 H     0.00835   -0.01037   -0.00404
128 H    -0.01120   -0.02817   -0.01069
129 H    -0.00674    0.01499    0.00317
130 H     0.00802    0.00743    0.01654
131 H    -0.01019    0.00566   -0.06637
132 H    -0.03911   -0.00969    0.01023
133 H    -0.03331    0.00603    0.01493
134 H    -0.00241    0.00023    0.06585
135 H     0.00822    0.03739   -0.00086
136 H    -0.00579    0.00088    0.00451
137 H    -0.01189   -0.01079   -0.00505
138 H     0.00441   -0.01729    0.00924
139 O     0.03128   -0.03277    0.06213
140 O    -0.01227   -0.00239    0.00639
141 O    -0.02283   -0.05880    0.01188
142 O     0.00900    0.05278    0.02128
143 O     0.04594   -0.05404    0.07843
144 O     0.04530   -0.00667   -0.08432
145 O    -0.04307    0.00596    0.00758
146 O     0.04390    0.02798   -0.02160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160591    1.468517   14.188719    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442790    3.690257   14.188074    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729757    1.472808   14.195240    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015906    3.691914   14.194919    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291995    4.421128   16.307411    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012073    2.200352   16.306109    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721434    4.423868   16.277493    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437558    2.194839   16.302001    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728059    5.923422   14.194254    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015702    8.144682   14.194672    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294138    5.916578   14.191191    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581442    8.151076   14.181461    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580290    6.653311   16.257174    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291747    8.876761   16.302031    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008479    6.650292   16.304801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297290    1.467699   14.192797    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583932    3.699140   14.193860    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152653    4.423508   16.279244    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584820    2.197603   16.275280    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159857    5.921196   14.188228    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442317    8.142659   14.188236    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721320    8.877753   16.275956    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435773    6.646643   16.304486    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151483    8.874127   16.281077    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307537    1.752804   19.692993    ( 0.0000,  0.0000,  0.0000)
  49 H      7.418368    2.651108   18.553846    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128142    2.367198   20.081357    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053201    4.555882   19.675024    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200091    4.501724   18.575332    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771719    4.004773   19.691604    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380558    4.879452   18.534618    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697295    1.431291   20.056924    ( 0.0000,  0.0000,  0.0000)
  56 H      4.623922    3.147971   20.061996    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358011    6.175133   19.664239    ( 0.0000,  0.0000,  0.0000)
  58 H      7.561651    6.915988   18.581060    ( 0.0000,  0.0000,  0.0000)
  59 H      6.793338    6.880614   19.996875    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053489    9.030457   19.661697    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205752    8.896842   18.581125    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793764    8.467731   19.701580    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359733    9.358092   18.539530    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890878    5.940715   20.278394    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815483    7.518582   20.288907    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514212    2.565817   19.559286    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060158    4.458091   19.575012    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326422    0.405871   19.555539    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131220    2.300647   20.440771    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737783    6.963722   19.568021    ( 0.0000,  0.0000,  0.0000)
  71 O      4.059721    8.957965   19.576846    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327369    4.844553   19.549159    ( 0.0000,  0.0000,  0.0000)
  73 O      5.351595    6.749626   20.643418    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874363    1.472062   14.182903    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155532    3.693237   14.194445    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444620    1.472528   14.195824    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732397    3.689799   14.195623    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.007556    4.419704   16.318597    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725718    2.198842   16.317448    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443289    4.425765   16.270060    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152580    2.195708   16.300867    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446862    5.924917   14.194381    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730909    8.144041   14.198932    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009199    5.915683   14.199768    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291450    8.147054   14.191015    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293340    6.649235   16.287024    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005603    8.871113   16.325809    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726695    6.652189   16.318725    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009730    1.462867   14.200691    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292383    3.694464   14.191064    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865958    4.424808   16.293963    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294076    2.196215   16.288524    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876089    5.919505   14.190657    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159416    8.145851   14.182983    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438624    8.879962   16.284512    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155937    6.655371   16.290530    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866674    8.878706   16.265370    ( 0.0000,  0.0000,  0.0000)
 122 H      8.083146    1.719342   19.661722    ( 0.0000,  0.0000,  0.0000)
 123 H     15.015097    2.625763   18.576518    ( 0.0000,  0.0000,  0.0000)
 124 H     13.651876    2.409891   20.129335    ( 0.0000,  0.0000,  0.0000)
 125 H     10.562863    4.572938   19.726891    ( 0.0000,  0.0000,  0.0000)
 126 H     11.760544    4.467278   18.557209    ( 0.0000,  0.0000,  0.0000)
 127 H      8.619437    3.934177   19.856011    ( 0.0000,  0.0000,  0.0000)
 128 H     12.268828    1.495019   20.053045    ( 0.0000,  0.0000,  0.0000)
 129 H     12.156465    3.270051   20.018804    ( 0.0000,  0.0000,  0.0000)
 130 H      8.708011    5.545538   19.834647    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071599    7.074883   18.549099    ( 0.0000,  0.0000,  0.0000)
 132 H     13.848683    6.787358   20.062739    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720874    8.983778   19.637148    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897082    8.903958   18.552302    ( 0.0000,  0.0000,  0.0000)
 135 H      8.544981    8.404463   19.656834    ( 0.0000,  0.0000,  0.0000)
 136 H      9.112821    9.347533   18.522422    ( 0.0000,  0.0000,  0.0000)
 137 H     12.383069    5.858114   20.065069    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330650    7.558919   20.084037    ( 0.0000,  0.0000,  0.0000)
 139 O     15.146760    2.582611   19.583661    ( 0.0000,  0.0000,  0.0000)
 140 O     11.649213    4.473476   19.563446    ( 0.0000,  0.0000,  0.0000)
 141 O      9.084359    0.374148   19.530893    ( 0.0000,  0.0000,  0.0000)
 142 O     12.655819    2.368261   20.434966    ( 0.0000,  0.0000,  0.0000)
 143 O     15.189676    7.011172   19.561795    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745026    8.918086   19.560042    ( 0.0000,  0.0000,  0.0000)
 145 O      9.231790    4.704015   20.046285    ( 0.0000,  0.0000,  0.0000)
 146 O     12.836500    6.711832   20.439315    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:34:59  -4.22   +inf  -537.190587    3             
iter:   2  04:35:57  -5.09  -3.42  -537.187432    3             
iter:   3  04:36:54  -5.77  -3.53  -537.186139    2             
iter:   4  04:37:51  -5.57  -3.69  -537.184823    3             
iter:   5  04:38:49  -5.75  -3.85  -537.184447    2             
iter:   6  04:39:46  -6.11  -3.98  -537.184181    3             
iter:   7  04:40:43  -6.48  -4.12  -537.184199    2             
iter:   8  04:41:40  -6.45  -4.25  -537.184228    2             
iter:   9  04:42:38  -7.07  -4.50  -537.184198    2             
iter:  10  04:43:35  -7.14  -4.58  -537.184146    2             
iter:  11  04:44:32  -7.75  -4.69  -537.184158    2             

Converged after 11 iterations.

Dipole moment: (91.938965, -19.355516, 0.953636) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.829186
Potential:     +923.119873
External:        +0.000000
XC:            -249.789432
Entropy (-ST):   -1.071532
Local:          +21.850354
--------------------------
Free energy:   -537.719924
Extrapolated:  -537.184158

Fermi level: -1.93699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02678    0.35526
  0   592     -2.01171    0.33929
  0   593     -1.91672    0.22475
  0   594     -1.90058    0.20499

  1   591     -2.08220    0.40516
  1   592     -2.01737    0.34540
  1   593     -1.99411    0.31952
  1   594     -1.98082    0.30394


No gap

Forces in eV/Ang:
  0 Cu   -0.00078   -0.00072    0.03582
  1 Cu    0.00125    0.00263    0.04680
  2 Cu    0.00239   -0.00070    0.04376
  3 Cu    0.00142    0.00038    0.04600
  4 Cu    0.00366   -0.00915   -0.04808
  5 Cu    0.00722   -0.00792   -0.03834
  6 Cu   -0.00165   -0.00806   -0.03077
  7 Cu   -0.00822   -0.01079   -0.03181
  8 Cu   -0.00295    0.00082    0.00283
  9 Cu   -0.00161    0.00280    0.00064
 10 Cu   -0.00052   -0.00172   -0.00566
 11 Cu   -0.00065    0.00263   -0.00361
 12 Cu    0.00428    0.00405    0.00565
 13 Cu    0.00425    0.00059    0.00566
 14 Cu   -0.00112    0.00515    0.00675
 15 Cu   -0.00522    0.00092    0.00334
 16 Cu   -0.00129    0.00101    0.04560
 17 Cu   -0.00209    0.00241    0.03532
 18 Cu    0.00236    0.00069    0.03715
 19 Cu    0.00051    0.00079    0.03975
 20 Cu   -0.01373   -0.01433   -0.05256
 21 Cu   -0.01111   -0.01222   -0.03386
 22 Cu   -0.00277   -0.00333   -0.03572
 23 Cu   -0.00094    0.00013    0.00394
 24 Cu   -0.00038   -0.00161    0.00344
 25 Cu    0.00006    0.00128    0.00697
 26 Cu    0.00252    0.00037    0.00962
 27 Cu   -0.00024   -0.00040   -0.00271
 28 Cu    0.00410   -0.00319    0.00105
 29 Cu    0.00241   -0.00012    0.00213
 30 Cu    0.00104   -0.00038    0.04461
 31 Cu   -0.00101    0.00040    0.03723
 32 Cu   -0.01115    0.00241   -0.06408
 33 Cu   -0.00880   -0.00603   -0.05413
 34 Cu    0.00335   -0.00156    0.00041
 35 Cu    0.00124   -0.00059   -0.00167
 36 Cu    0.00155   -0.00175   -0.00086
 37 Cu   -0.00035    0.00142    0.00399
 38 Cu   -0.00001    0.00193    0.04371
 39 Cu    0.00107    0.00306    0.04576
 40 Cu   -0.00955   -0.00496   -0.05463
 41 Cu    0.00330   -0.00787   -0.04530
 42 Cu    0.00453   -0.00807   -0.04191
 43 Cu    0.00040   -0.00068    0.00112
 44 Cu   -0.00059   -0.00128    0.00279
 45 Cu   -0.00034   -0.00317    0.00281
 46 Cu    0.00335    0.00007   -0.00026
 47 Cu    0.00148    0.00182    0.00165
 48 H     0.02887   -0.05332    0.00464
 49 H    -0.00925    0.00128   -0.00632
 50 H     0.02095   -0.00072    0.00455
 51 H     0.06935   -0.00095    0.00209
 52 H     0.01238    0.00314   -0.04145
 53 H     0.03904    0.06473   -0.01105
 54 H     0.00103    0.00063   -0.00586
 55 H    -0.02192   -0.04212   -0.01023
 56 H    -0.01832    0.02623    0.00591
 57 H     0.01577   -0.02587    0.00683
 58 H    -0.00535    0.00839    0.00394
 59 H    -0.01081   -0.01270    0.02369
 60 H    -0.06684   -0.00206    0.00811
 61 H     0.01400   -0.02495   -0.06155
 62 H    -0.04860   -0.07524    0.01662
 63 H    -0.00459   -0.00337    0.07273
 64 H     0.01197    0.03412    0.01577
 65 H    -0.00127   -0.03007    0.01250
 66 O     0.00568   -0.02060   -0.00882
 67 O    -0.09708    0.02469    0.04960
 68 O     0.06751    0.10204   -0.09454
 69 O     0.04100   -0.00572    0.02874
 70 O     0.03482    0.02292   -0.02303
 71 O     0.07338    0.02952    0.06815
 72 O    -0.04302   -0.09205    0.01850
 73 O    -0.01378   -0.01898   -0.02030
 74 Cu   -0.00024    0.00031    0.03975
 75 Cu    0.00172    0.00207    0.04677
 76 Cu    0.00121    0.00121    0.04275
 77 Cu    0.00028   -0.00089    0.04430
 78 Cu   -0.00113   -0.00281   -0.02734
 79 Cu    0.01320   -0.00375   -0.05449
 80 Cu   -0.00478   -0.02163   -0.03582
 81 Cu   -0.00075   -0.01174   -0.02077
 82 Cu    0.00073   -0.00094    0.00358
 83 Cu    0.00050   -0.00006   -0.00308
 84 Cu   -0.00015   -0.00139   -0.00114
 85 Cu   -0.00124   -0.00145   -0.00448
 86 Cu    0.00241   -0.00067    0.00057
 87 Cu    0.00000    0.00046   -0.00001
 88 Cu   -0.00425    0.00242   -0.00096
 89 Cu   -0.00201    0.00177   -0.00021
 90 Cu   -0.00063    0.00030    0.04726
 91 Cu   -0.00053    0.00226    0.03871
 92 Cu    0.00239    0.00310    0.03932
 93 Cu    0.00123   -0.00034    0.04594
 94 Cu   -0.00878   -0.01909   -0.03198
 95 Cu   -0.00065   -0.01107   -0.02168
 96 Cu   -0.01192   -0.00370   -0.03726
 97 Cu   -0.00159   -0.00023    0.00063
 98 Cu   -0.00116    0.00178    0.00048
 99 Cu    0.00177   -0.00017   -0.00303
100 Cu    0.00051    0.00023    0.00166
101 Cu    0.00282    0.00095    0.00563
102 Cu    0.00066    0.00067   -0.00243
103 Cu   -0.00536    0.00097   -0.00101
104 Cu    0.00044   -0.00087    0.04553
105 Cu   -0.00091    0.00257    0.03794
106 Cu   -0.01153   -0.00341   -0.03635
107 Cu   -0.00396    0.00574   -0.04931
108 Cu   -0.00003   -0.00042    0.00139
109 Cu    0.00271   -0.00102    0.00121
110 Cu   -0.00169    0.00136   -0.00048
111 Cu    0.00486    0.00105    0.00107
112 Cu    0.00112    0.00200    0.04216
113 Cu    0.00236    0.00127    0.04414
114 Cu   -0.00354   -0.01554   -0.05889
115 Cu    0.01337   -0.00845   -0.04699
116 Cu    0.00851   -0.01012   -0.03165
117 Cu    0.00059    0.00120    0.00311
118 Cu    0.00017    0.00190    0.00604
119 Cu   -0.00228   -0.00379   -0.00217
120 Cu   -0.00142   -0.00094   -0.00034
121 Cu   -0.00221   -0.00456   -0.00799
122 H    -0.01606    0.02113   -0.00297
123 H     0.00068   -0.01055    0.05945
124 H     0.00489    0.00686   -0.00456
125 H    -0.03530    0.00513   -0.01536
126 H    -0.02479    0.00239   -0.02657
127 H    -0.02110   -0.02550   -0.01262
128 H    -0.02950   -0.06514   -0.02998
129 H    -0.00596    0.01262    0.00047
130 H    -0.00878    0.01616    0.00348
131 H     0.00977   -0.00807    0.06694
132 H    -0.05269   -0.02000    0.01658
133 H    -0.04890    0.00539    0.00339
134 H    -0.00753   -0.00034    0.03152
135 H     0.02482    0.06529   -0.00875
136 H    -0.00389    0.00880   -0.11064
137 H    -0.05838   -0.07768   -0.04861
138 H     0.00385   -0.04234    0.00884
139 O    -0.04741    0.08319   -0.08882
140 O    -0.01510   -0.03820    0.03312
141 O    -0.05151   -0.09035    0.14882
142 O     0.05657    0.12475    0.03079
143 O    -0.06502    0.03913   -0.07968
144 O     0.07347   -0.01354   -0.02642
145 O     0.00091    0.01513    0.02354
146 O     0.12789    0.14610    0.01719

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160511    1.468500   14.188540    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442665    3.690305   14.188080    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729574    1.472787   14.195230    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015792    3.691954   14.194709    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292110    4.421158   16.307090    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012169    2.200187   16.306193    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721342    4.423952   16.277485    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437471    2.194738   16.302040    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727921    5.923400   14.194104    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015554    8.144617   14.194713    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294095    5.916602   14.191069    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581464    8.150990   14.181600    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580381    6.653247   16.257264    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291945    8.876579   16.302030    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008609    6.650093   16.304506    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297328    1.467542   14.192704    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584014    3.699032   14.193578    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152714    4.423513   16.279241    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584934    2.197630   16.275438    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159907    5.921173   14.188070    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442223    8.142552   14.188141    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721396    8.877506   16.276021    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435954    6.646386   16.304278    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151630    8.874002   16.280941    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309276    1.751767   19.692450    ( 0.0000,  0.0000,  0.0000)
  49 H      7.418347    2.651124   18.554453    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128118    2.368569   20.082443    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053524    4.556501   19.674693    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199824    4.502619   18.574784    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772856    4.005485   19.691747    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380392    4.879791   18.534548    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697428    1.432757   20.057270    ( 0.0000,  0.0000,  0.0000)
  56 H      4.623906    3.150013   20.061634    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358016    6.175127   19.664107    ( 0.0000,  0.0000,  0.0000)
  58 H      7.561431    6.917718   18.581529    ( 0.0000,  0.0000,  0.0000)
  59 H      6.791903    6.882046   19.996966    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053116    9.033653   19.661417    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205874    8.902456   18.580051    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794024    8.466777   19.702034    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360160    9.356950   18.539518    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889880    5.942874   20.278125    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814991    7.520851   20.288910    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514544    2.565163   19.558813    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059833    4.460424   19.574958    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327340    0.406498   19.554195    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132285    2.301957   20.440551    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737056    6.965120   19.568606    ( 0.0000,  0.0000,  0.0000)
  71 O      4.060253    8.961592   19.577058    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327351    4.843845   19.549167    ( 0.0000,  0.0000,  0.0000)
  73 O      5.351043    6.751740   20.642280    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874453    1.471909   14.182930    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155633    3.693235   14.194353    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444714    1.472425   14.195706    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732554    3.689748   14.195466    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.007765    4.419739   16.318680    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725815    2.198716   16.317434    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443395    4.425803   16.270229    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152528    2.195675   16.300779    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446944    5.924875   14.194334    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731171    8.144039   14.198964    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009475    5.915681   14.199520    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291648    8.147031   14.190969    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293467    6.649073   16.287079    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005698    8.871024   16.325776    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726643    6.652090   16.318627    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009911    1.462867   14.200717    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292523    3.694439   14.190944    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865996    4.424955   16.293763    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294273    2.196286   16.288376    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876095    5.919576   14.190654    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159515    8.145861   14.182981    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438544    8.879788   16.284644    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155876    6.655410   16.290367    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866685    8.878565   16.265509    ( 0.0000,  0.0000,  0.0000)
 122 H      8.083231    1.720236   19.662026    ( 0.0000,  0.0000,  0.0000)
 123 H     15.017212    2.625722   18.576929    ( 0.0000,  0.0000,  0.0000)
 124 H     13.655998    2.408367   20.128308    ( 0.0000,  0.0000,  0.0000)
 125 H     10.569161    4.574136   19.725699    ( 0.0000,  0.0000,  0.0000)
 126 H     11.765369    4.468309   18.557273    ( 0.0000,  0.0000,  0.0000)
 127 H      8.620072    3.936078   19.854861    ( 0.0000,  0.0000,  0.0000)
 128 H     12.271319    1.492960   20.052882    ( 0.0000,  0.0000,  0.0000)
 129 H     12.161579    3.266351   20.019927    ( 0.0000,  0.0000,  0.0000)
 130 H      8.708537    5.546490   19.832558    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071818    7.074862   18.549998    ( 0.0000,  0.0000,  0.0000)
 132 H     13.848618    6.788665   20.063103    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720821    8.984655   19.637071    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896545    8.904576   18.552099    ( 0.0000,  0.0000,  0.0000)
 135 H      8.546129    8.405446   19.657192    ( 0.0000,  0.0000,  0.0000)
 136 H      9.113386    9.348305   18.521575    ( 0.0000,  0.0000,  0.0000)
 137 H     12.383740    5.858420   20.064564    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330951    7.559392   20.084020    ( 0.0000,  0.0000,  0.0000)
 139 O     15.147745    2.582989   19.582497    ( 0.0000,  0.0000,  0.0000)
 140 O     11.654271    4.473740   19.563787    ( 0.0000,  0.0000,  0.0000)
 141 O      9.085423    0.374567   19.531749    ( 0.0000,  0.0000,  0.0000)
 142 O     12.659906    2.366698   20.435254    ( 0.0000,  0.0000,  0.0000)
 143 O     15.189085    7.012201   19.560762    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745558    8.918751   19.560614    ( 0.0000,  0.0000,  0.0000)
 145 O      9.233322    4.705568   20.045038    ( 0.0000,  0.0000,  0.0000)
 146 O     12.837560    6.713695   20.440239    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:46:08  -4.68   +inf  -537.191015    3             
iter:   2  04:47:05  -4.94  -3.44  -537.189895    3             
iter:   3  04:48:03  -5.83  -3.50  -537.185360    2             
iter:   4  04:49:00  -5.99  -4.03  -537.185047    2             
iter:   5  04:49:57  -6.19  -4.16  -537.184984    2             
iter:   6  04:50:55  -6.60  -4.25  -537.184907    2             
iter:   7  04:51:52  -6.82  -4.42  -537.184905    2             
iter:   8  04:52:50  -6.83  -4.52  -537.184927    2             
iter:   9  04:53:47  -7.34  -4.69  -537.184875    2             
iter:  10  04:54:44  -7.72  -4.84  -537.184891    2             

Converged after 10 iterations.

Dipole moment: (91.958027, -19.824997, 0.953978) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.037140
Potential:     +923.304364
External:        +0.000000
XC:            -249.768037
Entropy (-ST):   -1.071475
Local:          +21.851659
--------------------------
Free energy:   -537.720628
Extrapolated:  -537.184891

Fermi level: -1.93701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02683    0.35528
  0   592     -2.01177    0.33932
  0   593     -1.91675    0.22476
  0   594     -1.90063    0.20502

  1   591     -2.08222    0.40516
  1   592     -2.01743    0.34543
  1   593     -1.99418    0.31957
  1   594     -1.98081    0.30389


No gap

Forces in eV/Ang:
  0 Cu   -0.00126   -0.00051    0.03548
  1 Cu    0.00124    0.00372    0.04601
  2 Cu    0.00233   -0.00036    0.04376
  3 Cu    0.00151    0.00081    0.04562
  4 Cu    0.00298   -0.00874   -0.04894
  5 Cu    0.00690   -0.00775   -0.03901
  6 Cu   -0.00137   -0.00743   -0.03203
  7 Cu   -0.00858   -0.01085   -0.03174
  8 Cu   -0.00187    0.00077    0.00317
  9 Cu   -0.00085    0.00180   -0.00104
 10 Cu    0.00061   -0.00205   -0.00512
 11 Cu    0.00016    0.00156   -0.00292
 12 Cu    0.00329    0.00192    0.00605
 13 Cu    0.00391    0.00158    0.00516
 14 Cu   -0.00082    0.00139    0.00829
 15 Cu   -0.00599    0.00153    0.00440
 16 Cu   -0.00105    0.00059    0.04535
 17 Cu   -0.00186    0.00116    0.03569
 18 Cu    0.00258    0.00030    0.03694
 19 Cu    0.00029   -0.00026    0.03986
 20 Cu   -0.01328   -0.01494   -0.05191
 21 Cu   -0.01097   -0.01208   -0.03507
 22 Cu   -0.00240   -0.00313   -0.03643
 23 Cu    0.00022    0.00034    0.00289
 24 Cu    0.00131   -0.00103    0.00274
 25 Cu    0.00164    0.00205    0.00668
 26 Cu    0.00289    0.00029    0.00918
 27 Cu   -0.00187   -0.00033   -0.00382
 28 Cu    0.00310   -0.00093   -0.00023
 29 Cu    0.00257    0.00142    0.00271
 30 Cu    0.00101    0.00005    0.04447
 31 Cu   -0.00043    0.00181    0.03662
 32 Cu   -0.01048    0.00217   -0.06362
 33 Cu   -0.00866   -0.00591   -0.05516
 34 Cu    0.00336   -0.00140    0.00219
 35 Cu    0.00112   -0.00009    0.00010
 36 Cu   -0.00066   -0.00236    0.00243
 37 Cu   -0.00274   -0.00010   -0.00232
 38 Cu    0.00042    0.00155    0.04387
 39 Cu    0.00113    0.00264    0.04592
 40 Cu   -0.00942   -0.00497   -0.05551
 41 Cu    0.00321   -0.00829   -0.04587
 42 Cu    0.00460   -0.00850   -0.04308
 43 Cu   -0.00025   -0.00058    0.00075
 44 Cu    0.00030   -0.00025    0.00266
 45 Cu   -0.00090   -0.00232    0.00657
 46 Cu   -0.00087    0.00173    0.00342
 47 Cu   -0.00143    0.00243    0.00114
 48 H     0.00355   -0.01388   -0.00265
 49 H    -0.00983    0.00175   -0.03309
 50 H     0.04669    0.00111   -0.00709
 51 H     0.04304    0.00450    0.00455
 52 H     0.01110    0.00567   -0.02966
 53 H     0.00919    0.01880   -0.00353
 54 H     0.00016    0.00044   -0.00403
 55 H    -0.01899   -0.04136   -0.01126
 56 H    -0.00092    0.01073    0.01586
 57 H    -0.00530    0.00570    0.00408
 58 H    -0.00597    0.01216    0.00857
 59 H    -0.00224   -0.01030    0.02039
 60 H    -0.03870   -0.00022    0.00649
 61 H     0.01011   -0.01373   -0.02736
 62 H    -0.01235   -0.01956    0.00534
 63 H    -0.00207   -0.00340    0.02090
 64 H     0.00845    0.03645    0.01150
 65 H    -0.00838   -0.01586    0.00453
 66 O    -0.01011    0.02926    0.02770
 67 O    -0.05930   -0.00688    0.03184
 68 O     0.01192    0.03126   -0.01574
 69 O    -0.02590    0.03583    0.03500
 70 O     0.02622    0.00465   -0.02328
 71 O     0.03764   -0.01087    0.02414
 72 O    -0.01180   -0.01477    0.00787
 73 O    -0.00320   -0.02687    0.00020
 74 Cu   -0.00015    0.00101    0.03910
 75 Cu    0.00106    0.00231    0.04622
 76 Cu    0.00189    0.00191    0.04273
 77 Cu    0.00043    0.00006    0.04361
 78 Cu   -0.00146   -0.00276   -0.02894
 79 Cu    0.01305   -0.00340   -0.05517
 80 Cu   -0.00459   -0.02202   -0.03681
 81 Cu   -0.00042   -0.01128   -0.02165
 82 Cu    0.00016   -0.00127    0.00383
 83 Cu    0.00019   -0.00014   -0.00273
 84 Cu   -0.00067   -0.00111   -0.00029
 85 Cu   -0.00175   -0.00111   -0.00302
 86 Cu    0.00453   -0.00109    0.00068
 87 Cu    0.00323    0.00170   -0.00007
 88 Cu   -0.00295    0.00066    0.00115
 89 Cu   -0.00210    0.00197   -0.00075
 90 Cu   -0.00110   -0.00033    0.04695
 91 Cu   -0.00036    0.00232    0.03858
 92 Cu    0.00168    0.00225    0.03867
 93 Cu    0.00082   -0.00057    0.04532
 94 Cu   -0.00839   -0.01859   -0.03266
 95 Cu   -0.00105   -0.01160   -0.02255
 96 Cu   -0.01126   -0.00428   -0.03811
 97 Cu   -0.00209   -0.00011    0.00019
 98 Cu   -0.00258    0.00166    0.00009
 99 Cu    0.00048   -0.00034   -0.00141
100 Cu   -0.00051    0.00003    0.00226
101 Cu    0.00346    0.00041    0.00297
102 Cu    0.00385    0.00181   -0.00076
103 Cu   -0.00078    0.00083   -0.00099
104 Cu    0.00022   -0.00025    0.04526
105 Cu   -0.00101    0.00262    0.03799
106 Cu   -0.01157   -0.00315   -0.03732
107 Cu   -0.00343    0.00609   -0.05071
108 Cu   -0.00108   -0.00035    0.00076
109 Cu    0.00166   -0.00066    0.00118
110 Cu   -0.00315   -0.00044   -0.00077
111 Cu    0.00460   -0.00026    0.00038
112 Cu    0.00138    0.00133    0.04188
113 Cu    0.00250    0.00037    0.04389
114 Cu   -0.00381   -0.01606   -0.05808
115 Cu    0.01297   -0.00853   -0.04699
116 Cu    0.00781   -0.01037   -0.03251
117 Cu    0.00006    0.00151    0.00204
118 Cu   -0.00115    0.00168    0.00565
119 Cu    0.00069   -0.00255   -0.00259
120 Cu   -0.00138   -0.00147   -0.00243
121 Cu   -0.00466   -0.00229   -0.00571
122 H     0.00615   -0.00636   -0.00084
123 H    -0.00411   -0.00752    0.00110
124 H     0.01478    0.00331   -0.00748
125 H    -0.02454    0.00163   -0.01337
126 H    -0.01212    0.00272   -0.02025
127 H    -0.00552   -0.01505   -0.01014
128 H    -0.01438   -0.04874   -0.01921
129 H    -0.00191    0.00994    0.00214
130 H     0.00015    0.01531    0.00640
131 H     0.00027   -0.00110    0.00116
132 H    -0.04361   -0.01417    0.01396
133 H    -0.04080    0.00703    0.00803
134 H    -0.00740    0.00058    0.04877
135 H     0.01934    0.05267   -0.00461
136 H    -0.00368    0.00594   -0.05281
137 H    -0.03361   -0.04010   -0.02632
138 H     0.00180   -0.02980    0.00865
139 O    -0.00583    0.01693   -0.00554
140 O    -0.01663   -0.03731    0.01734
141 O    -0.03691   -0.07254    0.06671
142 O     0.03531    0.07739    0.02957
143 O    -0.00549   -0.01080    0.00803
144 O     0.05569   -0.01542   -0.05880
145 O    -0.01560    0.00949    0.02213
146 O     0.07851    0.07769   -0.00350

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160689    1.468801   14.189762    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443026    3.690584   14.188450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730186    1.472602   14.195200    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016204    3.692165   14.195360    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292337    4.421773   16.309423    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012351    2.200876   16.307794    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721491    4.424176   16.279599    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436944    2.195303   16.303461    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728557    5.923552   14.195568    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016254    8.144638   14.195614    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294643    5.916894   14.192873    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581753    8.151195   14.183072    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580057    6.653807   16.257679    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292032    8.876953   16.303249    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008780    6.650951   16.306642    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297688    1.467822   14.193695    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583997    3.699440   14.194553    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152584    4.423442   16.280164    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584557    2.197584   16.275428    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159937    5.921443   14.189101    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442762    8.142926   14.189245    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721163    8.877890   16.277864    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435406    6.647411   16.305836    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151219    8.874636   16.281933    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305269    1.752291   19.693389    ( 0.0000,  0.0000,  0.0000)
  49 H      7.417753    2.652113   18.552171    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129804    2.367029   20.081268    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053672    4.554577   19.677049    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202129    4.501049   18.576933    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771015    4.005938   19.691191    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380684    4.878752   18.534811    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695513    1.427881   20.058278    ( 0.0000,  0.0000,  0.0000)
  56 H      4.623265    3.147973   20.066864    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358751    6.174359   19.665972    ( 0.0000,  0.0000,  0.0000)
  58 H      7.561421    6.915299   18.582413    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799965    6.876665   20.001057    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052157    9.027898   19.663301    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208692    8.888774   18.582721    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792375    8.466902   19.702520    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358427    9.359339   18.543065    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891619    5.940892   20.283730    ( 0.0000,  0.0000,  0.0000)
  65 H      4.816824    7.514363   20.293444    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514150    2.568619   19.559307    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057115    4.453901   19.578589    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326145    0.408933   19.555419    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131614    2.299884   20.443764    ( 0.0000,  0.0000,  0.0000)
  70 O      7.741492    6.961768   19.567195    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061405    8.953352   19.579787    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325106    4.842762   19.550854    ( 0.0000,  0.0000,  0.0000)
  73 O      5.353677    6.746507   20.648484    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874149    1.472258   14.183489    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155279    3.693296   14.194290    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444378    1.472740   14.196266    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731944    3.689829   14.195825    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.007860    4.419623   16.319300    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726202    2.199158   16.318161    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442839    4.426155   16.270288    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152549    2.195871   16.301319    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446320    5.925014   14.194727    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730250    8.144349   14.199269    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009020    5.915764   14.200492    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291374    8.147198   14.191646    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293737    6.649758   16.288042    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006147    8.871414   16.326602    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726786    6.652605   16.319692    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009576    1.462905   14.200942    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292521    3.694618   14.191715    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865650    4.424952   16.294353    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294460    2.196103   16.289587    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875936    5.919641   14.191339    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158967    8.146109   14.184187    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438887    8.879903   16.284597    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155935    6.655452   16.291389    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866291    8.878625   16.265292    ( 0.0000,  0.0000,  0.0000)
 122 H      8.082413    1.720933   19.661717    ( 0.0000,  0.0000,  0.0000)
 123 H     15.011363    2.624788   18.578301    ( 0.0000,  0.0000,  0.0000)
 124 H     13.648912    2.412432   20.129179    ( 0.0000,  0.0000,  0.0000)
 125 H     10.552454    4.570822   19.725171    ( 0.0000,  0.0000,  0.0000)
 126 H     11.756008    4.467034   18.554692    ( 0.0000,  0.0000,  0.0000)
 127 H      8.620036    3.930911   19.855027    ( 0.0000,  0.0000,  0.0000)
 128 H     12.266634    1.496175   20.052618    ( 0.0000,  0.0000,  0.0000)
 129 H     12.151391    3.276090   20.017029    ( 0.0000,  0.0000,  0.0000)
 130 H      8.709586    5.546498   19.837736    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072207    7.075009   18.549619    ( 0.0000,  0.0000,  0.0000)
 132 H     13.845909    6.784556   20.063341    ( 0.0000,  0.0000,  0.0000)
 133 H     10.718617    8.984767   19.638421    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897532    8.903597   18.553916    ( 0.0000,  0.0000,  0.0000)
 135 H      8.543803    8.405554   19.658105    ( 0.0000,  0.0000,  0.0000)
 136 H      9.110905    9.346983   18.520639    ( 0.0000,  0.0000,  0.0000)
 137 H     12.380380    5.854941   20.063702    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330196    7.555923   20.084777    ( 0.0000,  0.0000,  0.0000)
 139 O     15.144560    2.583561   19.581155    ( 0.0000,  0.0000,  0.0000)
 140 O     11.641671    4.470374   19.562114    ( 0.0000,  0.0000,  0.0000)
 141 O      9.083188    0.371646   19.535096    ( 0.0000,  0.0000,  0.0000)
 142 O     12.654132    2.375259   20.435057    ( 0.0000,  0.0000,  0.0000)
 143 O     15.189421    7.011211   19.562519    ( 0.0000,  0.0000,  0.0000)
 144 O     11.747031    8.916549   19.557918    ( 0.0000,  0.0000,  0.0000)
 145 O      9.229798    4.702475   20.048899    ( 0.0000,  0.0000,  0.0000)
 146 O     12.836059    6.712826   20.437833    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:56:20  -3.91   +inf  -537.193130    3             
iter:   2  04:57:18  -5.10  -3.36  -537.188643    3             
iter:   3  04:58:15  -5.56  -3.53  -537.187781    3             
iter:   4  04:59:12  -5.21  -3.61  -537.187288    2             
iter:   5  05:00:09  -5.56  -3.64  -537.186403    3             
iter:   6  05:01:07  -5.93  -3.78  -537.185571    3             
iter:   7  05:02:04  -6.32  -4.00  -537.185449    2             
iter:   8  05:03:01  -6.12  -4.11  -537.185449    3             
iter:   9  05:03:59  -7.04  -4.33  -537.185379    2             
iter:  10  05:04:56  -6.66  -4.43  -537.185405    2             
iter:  11  05:05:53  -7.26  -4.57  -537.185393    2             
iter:  12  05:06:50  -7.55  -4.65  -537.185418    2             

Converged after 12 iterations.

Dipole moment: (91.763589, -18.668746, 0.950568) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.863553
Potential:     +923.932023
External:        +0.000000
XC:            -249.560483
Entropy (-ST):   -1.071592
Local:          +21.842391
--------------------------
Free energy:   -537.721214
Extrapolated:  -537.185418

Fermi level: -1.93833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02814    0.35529
  0   592     -2.01304    0.33928
  0   593     -1.91850    0.22529
  0   594     -1.90147    0.20445

  1   591     -2.08355    0.40517
  1   592     -2.01866    0.34534
  1   593     -1.99509    0.31911
  1   594     -1.98264    0.30451


No gap

Forces in eV/Ang:
  0 Cu   -0.00127   -0.00048    0.03605
  1 Cu    0.00119    0.00369    0.04642
  2 Cu    0.00222   -0.00007    0.04415
  3 Cu    0.00121    0.00077    0.04590
  4 Cu    0.00316   -0.00815   -0.04588
  5 Cu    0.00549   -0.00794   -0.03480
  6 Cu   -0.00124   -0.00718   -0.02892
  7 Cu   -0.00747   -0.01150   -0.02890
  8 Cu   -0.00103   -0.00033   -0.00216
  9 Cu    0.00021    0.00198    0.00216
 10 Cu   -0.00149    0.00011    0.00330
 11 Cu   -0.00264    0.00189    0.00078
 12 Cu    0.00155    0.00149    0.00323
 13 Cu    0.00156   -0.00086   -0.00046
 14 Cu   -0.00018    0.00540    0.00405
 15 Cu    0.00100   -0.00003   -0.00389
 16 Cu   -0.00093    0.00085    0.04605
 17 Cu   -0.00194    0.00112    0.03671
 18 Cu    0.00259    0.00032    0.03751
 19 Cu    0.00055   -0.00038    0.04085
 20 Cu   -0.01257   -0.01557   -0.04718
 21 Cu   -0.01016   -0.01088   -0.02943
 22 Cu   -0.00371   -0.00257   -0.03338
 23 Cu   -0.00304    0.00057    0.00153
 24 Cu   -0.00322   -0.00025    0.00395
 25 Cu   -0.00423    0.00003   -0.00102
 26 Cu   -0.00034    0.00095   -0.00053
 27 Cu    0.00125   -0.00198    0.00116
 28 Cu    0.00021   -0.00220    0.00056
 29 Cu   -0.00013   -0.00018    0.00190
 30 Cu    0.00116   -0.00017    0.04528
 31 Cu   -0.00038    0.00185    0.03726
 32 Cu   -0.01103    0.00120   -0.06065
 33 Cu   -0.00892   -0.00627   -0.05068
 34 Cu   -0.00081   -0.00254   -0.00041
 35 Cu   -0.00095   -0.00135   -0.00355
 36 Cu    0.00317    0.00104   -0.00236
 37 Cu    0.00071    0.00258    0.00850
 38 Cu    0.00050    0.00128    0.04417
 39 Cu    0.00115    0.00259    0.04643
 40 Cu   -0.00880   -0.00463   -0.04997
 41 Cu    0.00312   -0.00873   -0.04014
 42 Cu    0.00494   -0.00713   -0.03773
 43 Cu    0.00155   -0.00020   -0.00220
 44 Cu   -0.00150   -0.00209    0.00103
 45 Cu    0.00220   -0.00077    0.00088
 46 Cu    0.00593   -0.00235   -0.00224
 47 Cu    0.00350   -0.00004   -0.00389
 48 H     0.00115   -0.00655   -0.01002
 49 H    -0.00821    0.00165    0.03796
 50 H    -0.03573   -0.00016    0.02478
 51 H    -0.03448    0.00127    0.00695
 52 H    -0.01280   -0.00634    0.05898
 53 H    -0.02760   -0.03350    0.00739
 54 H    -0.00328   -0.00055    0.05178
 55 H     0.02375    0.03812    0.02312
 56 H    -0.01716    0.01071    0.00323
 57 H    -0.00495    0.00362   -0.00301
 58 H    -0.01702    0.00353   -0.04982
 59 H    -0.01434   -0.01003    0.01024
 60 H     0.03660   -0.00570   -0.00628
 61 H     0.00146   -0.01482   -0.00298
 62 H     0.02098    0.03707    0.00044
 63 H     0.00447    0.00744   -0.05102
 64 H    -0.01259   -0.04430   -0.00394
 65 H     0.00498   -0.00610    0.01712
 66 O     0.01668   -0.05869   -0.06276
 67 O     0.05737    0.05672   -0.07306
 68 O    -0.01312   -0.05817    0.06365
 69 O     0.04502   -0.08624   -0.05277
 70 O     0.01599    0.01963    0.05135
 71 O    -0.04032    0.04545    0.00709
 72 O     0.03709    0.03858   -0.06526
 73 O     0.01700    0.03590   -0.02881
 74 Cu   -0.00035    0.00110    0.03942
 75 Cu    0.00134    0.00246    0.04630
 76 Cu    0.00163    0.00180    0.04351
 77 Cu    0.00024    0.00017    0.04393
 78 Cu   -0.00112   -0.00310   -0.02811
 79 Cu    0.01261   -0.00399   -0.05241
 80 Cu   -0.00365   -0.02143   -0.03378
 81 Cu   -0.00036   -0.01086   -0.01985
 82 Cu    0.00177   -0.00151    0.00096
 83 Cu    0.00058   -0.00057   -0.00088
 84 Cu   -0.00024   -0.00153   -0.00113
 85 Cu    0.00212   -0.00038   -0.00444
 86 Cu    0.00098    0.00153   -0.00293
 87 Cu   -0.00132   -0.00040   -0.00309
 88 Cu   -0.00194    0.00083   -0.00006
 89 Cu   -0.00327    0.00099    0.00025
 90 Cu   -0.00087   -0.00062    0.04730
 91 Cu   -0.00012    0.00243    0.03916
 92 Cu    0.00150    0.00217    0.03891
 93 Cu    0.00083   -0.00059    0.04570
 94 Cu   -0.00780   -0.01872   -0.02853
 95 Cu   -0.00025   -0.01113   -0.01959
 96 Cu   -0.01096   -0.00382   -0.03311
 97 Cu    0.00126    0.00097   -0.00051
 98 Cu    0.00303   -0.00032    0.00032
 99 Cu    0.00281    0.00046   -0.00489
100 Cu    0.00183   -0.00082   -0.00143
101 Cu    0.00085   -0.00147    0.00132
102 Cu   -0.00129    0.00047   -0.00468
103 Cu   -0.00379   -0.00033   -0.00431
104 Cu    0.00066    0.00006    0.04554
105 Cu   -0.00081    0.00254    0.03822
106 Cu   -0.01019   -0.00274   -0.03315
107 Cu   -0.00486    0.00618   -0.04969
108 Cu    0.00138    0.00058    0.00103
109 Cu    0.00164   -0.00077   -0.00194
110 Cu   -0.00146    0.00101    0.00111
111 Cu    0.00298    0.00125   -0.00785
112 Cu    0.00114    0.00146    0.04222
113 Cu    0.00208    0.00029    0.04448
114 Cu   -0.00450   -0.01557   -0.05499
115 Cu    0.01176   -0.00809   -0.04457
116 Cu    0.00699   -0.00969   -0.03166
117 Cu    0.00113    0.00213   -0.00045
118 Cu    0.00109    0.00090   -0.00082
119 Cu   -0.00374   -0.00174   -0.00585
120 Cu   -0.00285   -0.00087   -0.00047
121 Cu    0.00022   -0.00004    0.00691
122 H    -0.02847    0.03930    0.00119
123 H    -0.01116   -0.00786   -0.06670
124 H     0.02361    0.02762   -0.01071
125 H    -0.03642    0.01053   -0.00445
126 H    -0.03212   -0.00185    0.02256
127 H    -0.03617    0.00037   -0.01420
128 H     0.03241    0.07429    0.03380
129 H    -0.00278    0.02410   -0.01144
130 H    -0.02736    0.00513   -0.01021
131 H     0.01193   -0.01146    0.07377
132 H    -0.01051    0.00536   -0.00415
133 H     0.08223   -0.00668   -0.01956
134 H     0.00541   -0.00134   -0.08623
135 H    -0.01288   -0.01891    0.00924
136 H    -0.00662   -0.00634    0.08541
137 H    -0.01792    0.01489   -0.00462
138 H    -0.02935    0.04139   -0.03397
139 O     0.00048    0.01863    0.07513
140 O     0.00638    0.01296   -0.01355
141 O     0.01808    0.03720   -0.09858
142 O    -0.03184   -0.09858   -0.02343
143 O    -0.02116    0.01147   -0.07405
144 O    -0.10805    0.04088    0.13628
145 O     0.03630    0.00156    0.02655
146 O     0.05213   -0.10911    0.04075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160610    1.468668   14.189221    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442866    3.690461   14.188286    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729915    1.472684   14.195213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016022    3.692071   14.195072    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292237    4.421500   16.308390    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012271    2.200571   16.307085    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721425    4.424077   16.278663    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437178    2.195053   16.302832    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728275    5.923485   14.194920    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015944    8.144629   14.195215    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294400    5.916764   14.192074    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581625    8.151104   14.182420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580200    6.653559   16.257495    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291993    8.876787   16.302709    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008704    6.650571   16.305696    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297529    1.467698   14.193256    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584004    3.699259   14.194122    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152642    4.423474   16.279755    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584724    2.197604   16.275433    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159923    5.921324   14.188645    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442523    8.142760   14.188756    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721267    8.877720   16.277048    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435649    6.646957   16.305146    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151401    8.874355   16.281494    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307043    1.752059   19.692973    ( 0.0000,  0.0000,  0.0000)
  49 H      7.418016    2.651675   18.553182    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129057    2.367711   20.081788    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053606    4.555429   19.676005    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201108    4.501744   18.575981    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771830    4.005738   19.691437    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380555    4.879212   18.534695    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696361    1.430040   20.057832    ( 0.0000,  0.0000,  0.0000)
  56 H      4.623549    3.148876   20.064548    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358426    6.174699   19.665146    ( 0.0000,  0.0000,  0.0000)
  58 H      7.561425    6.916370   18.582021    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796395    6.879048   19.999245    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052582    9.030447   19.662467    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207444    8.894833   18.581539    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793105    8.466847   19.702305    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359195    9.358281   18.541494    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890848    5.941770   20.281247    ( 0.0000,  0.0000,  0.0000)
  65 H      4.816012    7.517236   20.291436    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514324    2.567089   19.559088    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058319    4.456790   19.576981    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326674    0.407855   19.554877    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131911    2.300802   20.442341    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739528    6.963252   19.567820    ( 0.0000,  0.0000,  0.0000)
  71 O      4.060895    8.957001   19.578579    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326100    4.843242   19.550107    ( 0.0000,  0.0000,  0.0000)
  73 O      5.352510    6.748825   20.645736    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874284    1.472104   14.183242    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155436    3.693269   14.194318    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444527    1.472601   14.196018    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732214    3.689793   14.195666    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.007818    4.419674   16.319026    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726031    2.198962   16.317839    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443085    4.425999   16.270262    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152540    2.195784   16.301080    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446596    5.924953   14.194553    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730658    8.144212   14.199134    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009222    5.915727   14.200061    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291495    8.147124   14.191346    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293617    6.649455   16.287616    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005948    8.871241   16.326236    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726723    6.652377   16.319220    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009724    1.462889   14.200842    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292522    3.694539   14.191374    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865803    4.424953   16.294091    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294377    2.196184   16.289051    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876006    5.919612   14.191036    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159210    8.145999   14.183653    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438735    8.879852   16.284618    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155909    6.655433   16.290937    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866466    8.878598   16.265388    ( 0.0000,  0.0000,  0.0000)
 122 H      8.082775    1.720624   19.661854    ( 0.0000,  0.0000,  0.0000)
 123 H     15.013953    2.625202   18.577694    ( 0.0000,  0.0000,  0.0000)
 124 H     13.652050    2.410631   20.128793    ( 0.0000,  0.0000,  0.0000)
 125 H     10.559853    4.572290   19.725405    ( 0.0000,  0.0000,  0.0000)
 126 H     11.760154    4.467598   18.555835    ( 0.0000,  0.0000,  0.0000)
 127 H      8.620052    3.933199   19.854953    ( 0.0000,  0.0000,  0.0000)
 128 H     12.268709    1.494751   20.052735    ( 0.0000,  0.0000,  0.0000)
 129 H     12.155903    3.271777   20.018312    ( 0.0000,  0.0000,  0.0000)
 130 H      8.709122    5.546494   19.835443    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072035    7.074944   18.549787    ( 0.0000,  0.0000,  0.0000)
 132 H     13.847109    6.786375   20.063236    ( 0.0000,  0.0000,  0.0000)
 133 H     10.719593    8.984717   19.637823    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897095    8.904030   18.553111    ( 0.0000,  0.0000,  0.0000)
 135 H      8.544833    8.405506   19.657701    ( 0.0000,  0.0000,  0.0000)
 136 H      9.112004    9.347568   18.521054    ( 0.0000,  0.0000,  0.0000)
 137 H     12.381868    5.856482   20.064084    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330531    7.557459   20.084442    ( 0.0000,  0.0000,  0.0000)
 139 O     15.145971    2.583308   19.581749    ( 0.0000,  0.0000,  0.0000)
 140 O     11.647251    4.471865   19.562855    ( 0.0000,  0.0000,  0.0000)
 141 O      9.084178    0.372939   19.533614    ( 0.0000,  0.0000,  0.0000)
 142 O     12.656689    2.371467   20.435144    ( 0.0000,  0.0000,  0.0000)
 143 O     15.189272    7.011649   19.561741    ( 0.0000,  0.0000,  0.0000)
 144 O     11.746378    8.917524   19.559112    ( 0.0000,  0.0000,  0.0000)
 145 O      9.231359    4.703845   20.047189    ( 0.0000,  0.0000,  0.0000)
 146 O     12.836724    6.713211   20.438899    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:26  -4.57   +inf  -537.193656    3             
iter:   2  05:09:23  -4.87  -3.38  -537.192407    3             
iter:   3  05:10:21  -5.72  -3.47  -537.187027    2             
iter:   4  05:11:18  -5.82  -3.93  -537.186511    3             
iter:   5  05:12:16  -6.27  -4.09  -537.186432    3             
iter:   6  05:13:13  -6.79  -4.29  -537.186391    2             
iter:   7  05:14:10  -6.82  -4.39  -537.186364    2             
iter:   8  05:15:08  -6.87  -4.52  -537.186361    2             
iter:   9  05:16:05  -7.75  -4.72  -537.186324    2             

Converged after 9 iterations.

Dipole moment: (91.849510, -19.184388, 0.954177) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.456514
Potential:     +923.614778
External:        +0.000000
XC:            -249.664344
Entropy (-ST):   -1.071634
Local:          +21.855573
--------------------------
Free energy:   -537.722141
Extrapolated:  -537.186324

Fermi level: -1.93732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02707    0.35521
  0   592     -2.01207    0.33931
  0   593     -1.91745    0.22523
  0   594     -1.90065    0.20466

  1   591     -2.08253    0.40516
  1   592     -2.01764    0.34532
  1   593     -1.99423    0.31927
  1   594     -1.98155    0.30440


No gap

Forces in eV/Ang:
  0 Cu   -0.00081   -0.00100    0.03649
  1 Cu    0.00169    0.00389    0.04690
  2 Cu    0.00214   -0.00069    0.04460
  3 Cu    0.00136    0.00134    0.04710
  4 Cu    0.00306   -0.00831   -0.04875
  5 Cu    0.00709   -0.00777   -0.03771
  6 Cu   -0.00184   -0.00756   -0.03176
  7 Cu   -0.00858   -0.01076   -0.03136
  8 Cu   -0.00189    0.00011   -0.00158
  9 Cu   -0.00102    0.00251   -0.00253
 10 Cu   -0.00081   -0.00102   -0.00477
 11 Cu   -0.00107    0.00212   -0.00421
 12 Cu    0.00212    0.00016    0.00574
 13 Cu    0.00498    0.00005    0.00356
 14 Cu    0.00014    0.00306    0.00526
 15 Cu   -0.00133    0.00041    0.00067
 16 Cu   -0.00060    0.00128    0.04452
 17 Cu   -0.00160    0.00113    0.03349
 18 Cu    0.00282    0.00091    0.03786
 19 Cu    0.00099   -0.00051    0.03938
 20 Cu   -0.01357   -0.01495   -0.05126
 21 Cu   -0.01148   -0.01182   -0.03359
 22 Cu   -0.00282   -0.00333   -0.03660
 23 Cu   -0.00203    0.00086   -0.00020
 24 Cu   -0.00088   -0.00096    0.00107
 25 Cu   -0.00133    0.00136    0.00195
 26 Cu    0.00110    0.00109    0.00409
 27 Cu   -0.00097    0.00031    0.00001
 28 Cu    0.00254    0.00039    0.00272
 29 Cu    0.00122    0.00154    0.00249
 30 Cu    0.00180   -0.00072    0.04378
 31 Cu   -0.00020    0.00159    0.03563
 32 Cu   -0.01107    0.00229   -0.06349
 33 Cu   -0.00823   -0.00538   -0.05431
 34 Cu    0.00207   -0.00203   -0.00128
 35 Cu    0.00077   -0.00099   -0.00321
 36 Cu    0.00202    0.00045   -0.00125
 37 Cu   -0.00180    0.00011    0.00471
 38 Cu    0.00012    0.00191    0.04476
 39 Cu    0.00127    0.00214    0.04677
 40 Cu   -0.00880   -0.00548   -0.05378
 41 Cu    0.00292   -0.00847   -0.04386
 42 Cu    0.00483   -0.00803   -0.04147
 43 Cu    0.00096   -0.00025   -0.00268
 44 Cu   -0.00121   -0.00177   -0.00071
 45 Cu    0.00190   -0.00222    0.00156
 46 Cu    0.00286    0.00028   -0.00023
 47 Cu    0.00195    0.00036   -0.00250
 48 H     0.00557   -0.01068   -0.00890
 49 H    -0.00759    0.00200    0.00667
 50 H    -0.00021    0.00257    0.01247
 51 H     0.00038    0.00367    0.00423
 52 H    -0.00442    0.00013    0.01695
 53 H    -0.01001   -0.01008    0.00253
 54 H    -0.00230   -0.00009    0.02599
 55 H     0.00610    0.00650    0.00841
 56 H    -0.00936    0.01065    0.00740
 57 H    -0.00662    0.00502   -0.00075
 58 H    -0.01209    0.00740   -0.02493
 59 H    -0.01315   -0.00795    0.01269
 60 H     0.00414   -0.00218   -0.00216
 61 H     0.00379   -0.00787   -0.01566
 62 H     0.00612    0.01196    0.00155
 63 H     0.00176    0.00195   -0.02084
 64 H    -0.00339   -0.00730    0.00015
 65 H    -0.00235   -0.00626    0.00828
 66 O     0.00631   -0.01656   -0.01603
 67 O     0.00095    0.02288   -0.01811
 68 O    -0.00312   -0.01099    0.02330
 69 O     0.00945   -0.02513   -0.00036
 70 O     0.01909    0.00739    0.02341
 71 O     0.00139    0.00381    0.02108
 72 O     0.01253    0.00995   -0.02682
 73 O    -0.00078    0.00549   -0.00578
 74 Cu   -0.00070    0.00066    0.03852
 75 Cu    0.00112    0.00270    0.04606
 76 Cu    0.00155    0.00116    0.04102
 77 Cu    0.00007    0.00001    0.04269
 78 Cu   -0.00123   -0.00263   -0.02886
 79 Cu    0.01352   -0.00325   -0.05447
 80 Cu   -0.00462   -0.02125   -0.03654
 81 Cu   -0.00087   -0.01112   -0.02124
 82 Cu    0.00138   -0.00087    0.00154
 83 Cu    0.00109   -0.00030   -0.00364
 84 Cu   -0.00031   -0.00112   -0.00270
 85 Cu   -0.00097   -0.00066   -0.00578
 86 Cu    0.00229    0.00107   -0.00280
 87 Cu   -0.00100    0.00112   -0.00389
 88 Cu   -0.00328    0.00006   -0.00072
 89 Cu   -0.00378    0.00129   -0.00125
 90 Cu   -0.00095   -0.00005    0.04735
 91 Cu   -0.00052    0.00157    0.03914
 92 Cu    0.00146    0.00269    0.03830
 93 Cu    0.00066   -0.00092    0.04536
 94 Cu   -0.00861   -0.01911   -0.03169
 95 Cu   -0.00089   -0.01133   -0.02222
 96 Cu   -0.01095   -0.00398   -0.03725
 97 Cu   -0.00020    0.00025   -0.00145
 98 Cu   -0.00018    0.00090   -0.00184
 99 Cu    0.00114    0.00030   -0.00502
100 Cu    0.00066   -0.00028   -0.00093
101 Cu    0.00287   -0.00010    0.00004
102 Cu    0.00098    0.00014   -0.00489
103 Cu   -0.00296    0.00010   -0.00442
104 Cu    0.00007   -0.00050    0.04545
105 Cu   -0.00125    0.00323    0.03834
106 Cu   -0.01113   -0.00306   -0.03614
107 Cu   -0.00371    0.00630   -0.05104
108 Cu   -0.00042   -0.00017   -0.00092
109 Cu    0.00197   -0.00062   -0.00243
110 Cu   -0.00226   -0.00154    0.00063
111 Cu    0.00413    0.00049   -0.00502
112 Cu    0.00110    0.00201    0.04032
113 Cu    0.00177    0.00033    0.04250
114 Cu   -0.00360   -0.01584   -0.05835
115 Cu    0.01293   -0.00845   -0.04676
116 Cu    0.00815   -0.01046   -0.03322
117 Cu    0.00126    0.00156    0.00010
118 Cu    0.00112    0.00168    0.00154
119 Cu   -0.00288   -0.00168   -0.00518
120 Cu   -0.00168   -0.00047   -0.00305
121 Cu   -0.00369    0.00037   -0.00139
122 H    -0.01195    0.01872    0.00133
123 H    -0.00353   -0.00706   -0.03783
124 H     0.02092    0.01611   -0.00913
125 H    -0.02506    0.00778   -0.00750
126 H    -0.01834   -0.00017    0.00481
127 H    -0.02395   -0.00436   -0.01244
128 H     0.01487    0.01885    0.01080
129 H     0.00230    0.01401   -0.00451
130 H    -0.01691    0.01057   -0.00659
131 H     0.00572   -0.00718    0.04166
132 H    -0.02294    0.00047    0.00320
133 H     0.02829   -0.00272   -0.00860
134 H    -0.00060   -0.00150   -0.02610
135 H     0.00433    0.01414    0.00315
136 H    -0.00435   -0.00057    0.02430
137 H    -0.02386   -0.00812   -0.01373
138 H    -0.01372    0.01247   -0.01684
139 O    -0.00625    0.01739    0.03552
140 O    -0.00686   -0.02417    0.00378
141 O    -0.01202   -0.01586   -0.01267
142 O     0.00139   -0.01553    0.00635
143 O    -0.01568    0.00246   -0.03250
144 O    -0.02793    0.00995    0.04228
145 O     0.02146    0.00418    0.02547
146 O     0.06593   -0.01596    0.01753

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160407    1.468535   14.189388    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442736    3.690625   14.187887    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729852    1.472357   14.194287    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015923    3.692406   14.194568    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292242    4.421573   16.309876    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012552    2.200755   16.306977    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721188    4.424163   16.279531    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436553    2.195207   16.302802    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727958    5.923454   14.195304    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015708    8.144418   14.195170    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294158    5.916925   14.192992    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581647    8.150949   14.183068    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579737    6.653576   16.257609    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291963    8.876837   16.302200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008435    6.651029   16.306331    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297808    1.467637   14.192997    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583928    3.699399   14.194286    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152590    4.423204   16.279544    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584265    2.197474   16.275622    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159920    5.921220   14.188733    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442308    8.142552   14.188986    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720994    8.877565   16.277467    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435257    6.647253   16.305481    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151128    8.874572   16.281342    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303165    1.752275   19.693523    ( 0.0000,  0.0000,  0.0000)
  49 H      7.417462    2.652607   18.553412    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128745    2.365315   20.082465    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052519    4.550638   19.677183    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201022    4.496149   18.578278    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768048    4.004357   19.690970    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380059    4.878542   18.537081    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695671    1.424878   20.058393    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621400    3.145965   20.067718    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358363    6.174538   19.666004    ( 0.0000,  0.0000,  0.0000)
  58 H      7.557595    6.915285   18.581232    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796859    6.873982   20.001503    ( 0.0000,  0.0000,  0.0000)
  60 H      3.050935    9.025040   19.662976    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208087    8.882365   18.581082    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791256    8.468496   19.702273    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357698    9.360455   18.541615    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891662    5.937382   20.284236    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814930    7.510594   20.293646    ( 0.0000,  0.0000,  0.0000)
  66 O      7.513805    2.567686   19.557314    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056911    4.454450   19.577760    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324983    0.408252   19.557446    ( 0.0000,  0.0000,  0.0000)
  69 O      5.133174    2.296120   20.443960    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739379    6.961449   19.567756    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061775    8.949688   19.582041    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326207    4.843447   19.548643    ( 0.0000,  0.0000,  0.0000)
  73 O      5.353188    6.742708   20.647132    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874101    1.472128   14.183206    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155234    3.693295   14.193912    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444245    1.472627   14.195590    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731894    3.689604   14.195001    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008047    4.419373   16.318351    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726004    2.198876   16.317060    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442640    4.425959   16.269892    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152078    2.195831   16.300801    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446443    5.924819   14.194163    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730407    8.144366   14.198810    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009357    5.915591   14.199671    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291474    8.146970   14.191435    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293796    6.649517   16.287678    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006077    8.871262   16.325889    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726535    6.652405   16.318468    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009618    1.462679   14.200603    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292766    3.694269   14.191213    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865376    4.424717   16.294669    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294696    2.195937   16.288907    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875801    5.919586   14.191286    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159087    8.146130   14.183775    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438564    8.879507   16.283384    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155859    6.655221   16.290238    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865872    8.878388   16.264224    ( 0.0000,  0.0000,  0.0000)
 122 H      8.081456    1.721708   19.661979    ( 0.0000,  0.0000,  0.0000)
 123 H     15.009585    2.624446   18.576519    ( 0.0000,  0.0000,  0.0000)
 124 H     13.648598    2.415762   20.128250    ( 0.0000,  0.0000,  0.0000)
 125 H     10.543565    4.571403   19.723419    ( 0.0000,  0.0000,  0.0000)
 126 H     11.752075    4.465751   18.555444    ( 0.0000,  0.0000,  0.0000)
 127 H      8.617626    3.931045   19.850646    ( 0.0000,  0.0000,  0.0000)
 128 H     12.266167    1.499622   20.053831    ( 0.0000,  0.0000,  0.0000)
 129 H     12.148032    3.279752   20.016250    ( 0.0000,  0.0000,  0.0000)
 130 H      8.706328    5.547025   19.833346    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072389    7.074223   18.550980    ( 0.0000,  0.0000,  0.0000)
 132 H     13.843368    6.782950   20.062832    ( 0.0000,  0.0000,  0.0000)
 133 H     10.719333    8.983299   19.638062    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896631    8.903072   18.553192    ( 0.0000,  0.0000,  0.0000)
 135 H      8.540846    8.405645   19.659126    ( 0.0000,  0.0000,  0.0000)
 136 H      9.108557    9.345581   18.522546    ( 0.0000,  0.0000,  0.0000)
 137 H     12.377203    5.853682   20.062734    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329240    7.554918   20.084013    ( 0.0000,  0.0000,  0.0000)
 139 O     15.143224    2.584781   19.583397    ( 0.0000,  0.0000,  0.0000)
 140 O     11.635969    4.466951   19.562075    ( 0.0000,  0.0000,  0.0000)
 141 O      9.081427    0.371169   19.534274    ( 0.0000,  0.0000,  0.0000)
 142 O     12.650734    2.378363   20.435108    ( 0.0000,  0.0000,  0.0000)
 143 O     15.187755    7.011353   19.562222    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745758    8.916209   19.560930    ( 0.0000,  0.0000,  0.0000)
 145 O      9.228249    4.702713   20.050939    ( 0.0000,  0.0000,  0.0000)
 146 O     12.838267    6.710342   20.438272    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:17:41  -4.09   +inf  -537.193489    3             
iter:   2  05:18:38  -5.09  -3.42  -537.190611    3             
iter:   3  05:19:35  -5.58  -3.50  -537.188402    3             
iter:   4  05:20:33  -5.28  -3.62  -537.186990    3             
iter:   5  05:21:30  -5.63  -3.76  -537.186506    2             
iter:   6  05:22:27  -6.07  -3.90  -537.186346    2             
iter:   7  05:23:25  -6.10  -4.02  -537.186041    2             
iter:   8  05:24:22  -6.24  -4.22  -537.185914    2             
iter:   9  05:25:19  -6.45  -4.30  -537.185864    2             
iter:  10  05:26:17  -6.71  -4.51  -537.185968    2             
iter:  11  05:27:14  -7.33  -4.64  -537.185924    2             
iter:  12  05:28:11  -7.38  -4.73  -537.186008    2             
iter:  13  05:29:08  -7.28  -4.68  -537.185950    2             
iter:  14  05:30:06  -8.43  -5.05  -537.185941    2             

Converged after 14 iterations.

Dipole moment: (91.615779, -18.117528, 0.949700) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.867035
Potential:     +923.882227
External:        +0.000000
XC:            -249.511036
Entropy (-ST):   -1.071632
Local:          +21.845720
--------------------------
Free energy:   -537.721757
Extrapolated:  -537.185941

Fermi level: -1.93892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02868    0.35523
  0   592     -2.01354    0.33918
  0   593     -1.91894    0.22511
  0   594     -1.90229    0.20472

  1   591     -2.08413    0.40516
  1   592     -2.01925    0.34534
  1   593     -1.99583    0.31928
  1   594     -1.98312    0.30437


No gap

Forces in eV/Ang:
  0 Cu   -0.00120   -0.00035    0.03443
  1 Cu    0.00136    0.00382    0.04499
  2 Cu    0.00233    0.00007    0.04270
  3 Cu    0.00137    0.00086    0.04427
  4 Cu    0.00317   -0.00795   -0.04948
  5 Cu    0.00509   -0.00825   -0.03790
  6 Cu   -0.00058   -0.00707   -0.03137
  7 Cu   -0.00694   -0.01155   -0.03207
  8 Cu   -0.00022    0.00011   -0.00153
  9 Cu    0.00111   -0.00021    0.00291
 10 Cu   -0.00072    0.00056    0.00654
 11 Cu   -0.00078    0.00060    0.00274
 12 Cu    0.00032    0.00160   -0.00008
 13 Cu   -0.00156   -0.00081    0.00018
 14 Cu    0.00022    0.00273    0.00119
 15 Cu    0.00278   -0.00128   -0.00231
 16 Cu   -0.00079    0.00063    0.04488
 17 Cu   -0.00182    0.00086    0.03567
 18 Cu    0.00270    0.00021    0.03593
 19 Cu    0.00054   -0.00057    0.03944
 20 Cu   -0.01190   -0.01581   -0.04805
 21 Cu   -0.00986   -0.01046   -0.03149
 22 Cu   -0.00360   -0.00246   -0.03350
 23 Cu    0.00010    0.00088    0.00086
 24 Cu   -0.00060    0.00036    0.00359
 25 Cu   -0.00129   -0.00029   -0.00253
 26 Cu   -0.00025   -0.00025   -0.00354
 27 Cu    0.00214   -0.00096    0.00114
 28 Cu   -0.00082   -0.00195    0.00399
 29 Cu    0.00022    0.00065    0.00215
 30 Cu    0.00118    0.00008    0.04402
 31 Cu   -0.00033    0.00208    0.03616
 32 Cu   -0.01033    0.00082   -0.06246
 33 Cu   -0.00895   -0.00661   -0.05383
 34 Cu   -0.00144   -0.00194    0.00014
 35 Cu   -0.00073   -0.00011   -0.00355
 36 Cu    0.00140    0.00064   -0.00347
 37 Cu    0.00140    0.00064    0.00323
 38 Cu    0.00049    0.00122    0.04261
 39 Cu    0.00124    0.00243    0.04489
 40 Cu   -0.00929   -0.00495   -0.05254
 41 Cu    0.00300   -0.00890   -0.04255
 42 Cu    0.00493   -0.00744   -0.04076
 43 Cu    0.00029   -0.00004   -0.00180
 44 Cu   -0.00018    0.00028    0.00082
 45 Cu    0.00196    0.00097    0.00301
 46 Cu    0.00429   -0.00033    0.00022
 47 Cu    0.00284    0.00075    0.00282
 48 H     0.00176   -0.00279    0.00245
 49 H    -0.01495    0.00019   -0.06224
 50 H     0.00169   -0.00026    0.00181
 51 H    -0.01849    0.01275   -0.00212
 52 H    -0.00296    0.00387   -0.02962
 53 H     0.05236    0.08247   -0.01514
 54 H     0.00674    0.00721   -0.09697
 55 H     0.03237    0.02698    0.02022
 56 H     0.02967   -0.03248    0.02407
 57 H    -0.02043    0.03097   -0.00443
 58 H    -0.00028    0.01032    0.01937
 59 H     0.00077   -0.00506    0.00561
 60 H     0.08237   -0.00793    0.00157
 61 H    -0.00975    0.00104    0.12435
 62 H    -0.02046   -0.03272    0.01401
 63 H     0.00051   -0.00088    0.06416
 64 H    -0.03525   -0.07694   -0.02545
 65 H     0.00720   -0.00704    0.01612
 66 O     0.00732   -0.00495    0.05661
 67 O     0.02884    0.01165    0.03749
 68 O     0.03774    0.03147   -0.08589
 69 O    -0.07329   -0.00079   -0.04611
 70 O    -0.01094    0.00177   -0.01780
 71 O    -0.07973    0.03674   -0.13866
 72 O    -0.06331   -0.10013    0.12279
 73 O     0.03432    0.08078    0.00697
 74 Cu   -0.00043    0.00113    0.03834
 75 Cu    0.00105    0.00264    0.04508
 76 Cu    0.00174    0.00196    0.04249
 77 Cu    0.00020    0.00037    0.04290
 78 Cu   -0.00192   -0.00295   -0.03104
 79 Cu    0.01210   -0.00386   -0.05466
 80 Cu   -0.00389   -0.02176   -0.03640
 81 Cu   -0.00062   -0.01072   -0.02224
 82 Cu    0.00145   -0.00087   -0.00013
 83 Cu   -0.00022    0.00019   -0.00092
 84 Cu    0.00006   -0.00100    0.00024
 85 Cu    0.00213    0.00024   -0.00108
 86 Cu    0.00001    0.00111   -0.00124
 87 Cu   -0.00016    0.00011   -0.00120
 88 Cu   -0.00058    0.00034   -0.00046
 89 Cu   -0.00069   -0.00009    0.00085
 90 Cu   -0.00109   -0.00065    0.04596
 91 Cu   -0.00028    0.00218    0.03758
 92 Cu    0.00139    0.00204    0.03777
 93 Cu    0.00068   -0.00084    0.04444
 94 Cu   -0.00801   -0.01852   -0.03111
 95 Cu   -0.00086   -0.01140   -0.02278
 96 Cu   -0.01082   -0.00436   -0.03602
 97 Cu   -0.00001    0.00133   -0.00007
 98 Cu    0.00214   -0.00077    0.00006
 99 Cu    0.00047    0.00028   -0.00197
100 Cu    0.00014    0.00030   -0.00072
101 Cu   -0.00005   -0.00086    0.00096
102 Cu   -0.00071    0.00092   -0.00293
103 Cu   -0.00157   -0.00062   -0.00233
104 Cu    0.00041    0.00006    0.04428
105 Cu   -0.00087    0.00270    0.03687
106 Cu   -0.01077   -0.00296   -0.03548
107 Cu   -0.00486    0.00622   -0.05110
108 Cu    0.00089    0.00130    0.00166
109 Cu   -0.00063   -0.00090   -0.00126
110 Cu   -0.00004    0.00127   -0.00205
111 Cu   -0.00022    0.00077   -0.00080
112 Cu    0.00121    0.00129    0.04136
113 Cu    0.00218    0.00007    0.04352
114 Cu   -0.00468   -0.01583   -0.05562
115 Cu    0.01152   -0.00826   -0.04650
116 Cu    0.00646   -0.00986   -0.03306
117 Cu    0.00059    0.00194   -0.00164
118 Cu   -0.00023   -0.00071   -0.00177
119 Cu   -0.00177    0.00028    0.00224
120 Cu   -0.00285   -0.00040    0.00025
121 Cu    0.00128   -0.00010    0.00640
122 H     0.00113    0.00130   -0.00630
123 H     0.00464   -0.00520    0.05477
124 H    -0.05778    0.02169    0.02186
125 H    -0.02164   -0.00198    0.00913
126 H    -0.02473   -0.00665    0.00894
127 H     0.01129    0.03428    0.00598
128 H     0.01250    0.05007    0.02384
129 H    -0.02324    0.02691   -0.01917
130 H     0.01716   -0.03653    0.01247
131 H     0.00201   -0.00384    0.02195
132 H     0.05467    0.00117   -0.03006
133 H     0.02411   -0.00321   -0.00073
134 H    -0.00556   -0.00010    0.03295
135 H    -0.00065   -0.00750    0.00392
136 H    -0.00341   -0.00007    0.00017
137 H     0.02746    0.04066    0.01970
138 H     0.01455    0.00158    0.00098
139 O    -0.01073    0.01341   -0.07769
140 O    -0.01180    0.05546   -0.00681
141 O    -0.00137    0.01444    0.00326
142 O     0.11570   -0.07942   -0.02707
143 O     0.03119   -0.02189   -0.02403
144 O    -0.01810    0.01458   -0.02445
145 O    -0.05694    0.01610   -0.01557
146 O    -0.14050   -0.08868    0.00481

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160521    1.468610   14.189294    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442810    3.690532   14.188112    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729888    1.472542   14.194810    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015979    3.692217   14.194852    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292239    4.421532   16.309037    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012393    2.200651   16.307038    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721322    4.424114   16.279041    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436906    2.195120   16.302819    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728137    5.923471   14.195087    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015841    8.144537   14.195195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294295    5.916834   14.192474    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581635    8.151037   14.182702    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579999    6.653566   16.257545    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291980    8.876809   16.302487    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008587    6.650770   16.305972    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297651    1.467672   14.193143    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583971    3.699320   14.194193    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152619    4.423356   16.279663    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584524    2.197548   16.275515    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159922    5.921279   14.188683    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442429    8.142669   14.188856    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721148    8.877652   16.277230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435478    6.647086   16.305292    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151282    8.874450   16.281428    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305354    1.752153   19.693212    ( 0.0000,  0.0000,  0.0000)
  49 H      7.417775    2.652081   18.553282    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128921    2.366668   20.082083    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053133    4.553343   19.676518    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201071    4.499308   18.576981    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770183    4.005136   19.691234    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380339    4.878920   18.535734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696061    1.427792   20.058076    ( 0.0000,  0.0000,  0.0000)
  56 H      4.622613    3.147609   20.065928    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358398    6.174629   19.665520    ( 0.0000,  0.0000,  0.0000)
  58 H      7.559757    6.915897   18.581678    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796597    6.876842   20.000228    ( 0.0000,  0.0000,  0.0000)
  60 H      3.051865    9.028093   19.662688    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207724    8.889404   18.581340    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792300    8.467565   19.702291    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358543    9.359228   18.541547    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891203    5.939859   20.282549    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815541    7.514344   20.292399    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514098    2.567349   19.558316    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057706    4.455771   19.577320    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325938    0.408028   19.555995    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132461    2.298763   20.443046    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739463    6.962467   19.567792    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061278    8.953816   19.580086    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326146    4.843331   19.549469    ( 0.0000,  0.0000,  0.0000)
  73 O      5.352805    6.746161   20.646344    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874204    1.472114   14.183226    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155348    3.693280   14.194141    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444404    1.472612   14.195832    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732074    3.689711   14.195376    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.007918    4.419543   16.318732    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726019    2.198925   16.317500    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442891    4.425982   16.270101    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152339    2.195804   16.300958    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446530    5.924894   14.194383    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730549    8.144279   14.198993    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009281    5.915668   14.199891    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291486    8.147057   14.191385    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293695    6.649482   16.287643    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006004    8.871250   16.326085    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726641    6.652389   16.318893    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009678    1.462797   14.200738    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292628    3.694421   14.191304    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865617    4.424850   16.294343    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294516    2.196077   16.288988    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875917    5.919601   14.191145    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159156    8.146056   14.183706    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438660    8.879702   16.284081    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155887    6.655341   16.290632    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866207    8.878507   16.264881    ( 0.0000,  0.0000,  0.0000)
 122 H      8.082201    1.721096   19.661909    ( 0.0000,  0.0000,  0.0000)
 123 H     15.012051    2.624873   18.577182    ( 0.0000,  0.0000,  0.0000)
 124 H     13.650547    2.412866   20.128557    ( 0.0000,  0.0000,  0.0000)
 125 H     10.552761    4.571904   19.724540    ( 0.0000,  0.0000,  0.0000)
 126 H     11.756636    4.466794   18.555665    ( 0.0000,  0.0000,  0.0000)
 127 H      8.618995    3.932261   19.853078    ( 0.0000,  0.0000,  0.0000)
 128 H     12.267602    1.496872   20.053212    ( 0.0000,  0.0000,  0.0000)
 129 H     12.152476    3.275250   20.017414    ( 0.0000,  0.0000,  0.0000)
 130 H      8.707905    5.546725   19.834530    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072189    7.074630   18.550306    ( 0.0000,  0.0000,  0.0000)
 132 H     13.845480    6.784884   20.063060    ( 0.0000,  0.0000,  0.0000)
 133 H     10.719480    8.984100   19.637927    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896893    8.903613   18.553146    ( 0.0000,  0.0000,  0.0000)
 135 H      8.543097    8.405567   19.658321    ( 0.0000,  0.0000,  0.0000)
 136 H      9.110503    9.346703   18.521703    ( 0.0000,  0.0000,  0.0000)
 137 H     12.379837    5.855262   20.063496    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329968    7.556353   20.084255    ( 0.0000,  0.0000,  0.0000)
 139 O     15.144774    2.583949   19.582467    ( 0.0000,  0.0000,  0.0000)
 140 O     11.642338    4.469725   19.562515    ( 0.0000,  0.0000,  0.0000)
 141 O      9.082980    0.372168   19.533902    ( 0.0000,  0.0000,  0.0000)
 142 O     12.654096    2.374470   20.435129    ( 0.0000,  0.0000,  0.0000)
 143 O     15.188611    7.011520   19.561950    ( 0.0000,  0.0000,  0.0000)
 144 O     11.746108    8.916952   19.559904    ( 0.0000,  0.0000,  0.0000)
 145 O      9.230004    4.703352   20.048822    ( 0.0000,  0.0000,  0.0000)
 146 O     12.837396    6.711962   20.438626    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:31:41  -4.56   +inf  -537.191272    3             
iter:   2  05:32:39  -5.28  -3.55  -537.189071    3             
iter:   3  05:33:36  -5.95  -3.63  -537.188010    2             
iter:   4  05:34:33  -5.65  -3.89  -537.187381    3             
iter:   5  05:35:31  -6.16  -4.02  -537.187011    2             
iter:   6  05:36:28  -6.43  -4.12  -537.186881    2             
iter:   7  05:37:25  -6.61  -4.28  -537.186939    2             
iter:   8  05:38:23  -6.82  -4.46  -537.187000    2             
iter:   9  05:39:20  -7.22  -4.61  -537.187016    2             
iter:  10  05:40:17  -7.32  -4.60  -537.186946    2             
iter:  11  05:41:15  -7.94  -4.88  -537.186932    2             

Converged after 11 iterations.

Dipole moment: (91.748376, -18.721395, 0.951716) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.549474
Potential:     +923.645321
External:        +0.000000
XC:            -249.607306
Entropy (-ST):   -1.071595
Local:          +21.860325
--------------------------
Free energy:   -537.722730
Extrapolated:  -537.186932

Fermi level: -1.93805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02784    0.35525
  0   592     -2.01274    0.33924
  0   593     -1.91809    0.22512
  0   594     -1.90138    0.20467

  1   591     -2.08326    0.40516
  1   592     -2.01840    0.34536
  1   593     -1.99498    0.31929
  1   594     -1.98223    0.30434


No gap

Forces in eV/Ang:
  0 Cu   -0.00102   -0.00031    0.03475
  1 Cu    0.00139    0.00377    0.04510
  2 Cu    0.00261    0.00009    0.04345
  3 Cu    0.00158    0.00091    0.04487
  4 Cu    0.00302   -0.00811   -0.04849
  5 Cu    0.00561   -0.00791   -0.03735
  6 Cu   -0.00083   -0.00731   -0.03095
  7 Cu   -0.00748   -0.01117   -0.03138
  8 Cu   -0.00160    0.00020   -0.00124
  9 Cu   -0.00045    0.00177    0.00052
 10 Cu   -0.00100   -0.00021    0.00081
 11 Cu   -0.00096    0.00209   -0.00072
 12 Cu    0.00169    0.00252    0.00234
 13 Cu   -0.00001   -0.00193    0.00270
 14 Cu   -0.00018    0.00261    0.00390
 15 Cu   -0.00049   -0.00237    0.00156
 16 Cu   -0.00083    0.00058    0.04459
 17 Cu   -0.00191    0.00101    0.03525
 18 Cu    0.00280    0.00013    0.03614
 19 Cu    0.00061   -0.00045    0.03924
 20 Cu   -0.01230   -0.01539   -0.04899
 21 Cu   -0.01037   -0.01119   -0.03172
 22 Cu   -0.00309   -0.00287   -0.03410
 23 Cu   -0.00129    0.00062    0.00120
 24 Cu   -0.00050   -0.00100    0.00282
 25 Cu   -0.00108    0.00060    0.00062
 26 Cu    0.00103   -0.00001    0.00103
 27 Cu    0.00063   -0.00051   -0.00068
 28 Cu   -0.00048   -0.00226    0.00343
 29 Cu    0.00095    0.00241    0.00283
 30 Cu    0.00121    0.00007    0.04391
 31 Cu   -0.00045    0.00194    0.03606
 32 Cu   -0.01034    0.00149   -0.06228
 33 Cu   -0.00890   -0.00619   -0.05307
 34 Cu    0.00104   -0.00212   -0.00071
 35 Cu    0.00015   -0.00022   -0.00313
 36 Cu    0.00060   -0.00098   -0.00100
 37 Cu   -0.00050    0.00037    0.00382
 38 Cu    0.00063    0.00119    0.04335
 39 Cu    0.00146    0.00247    0.04541
 40 Cu   -0.00930   -0.00501   -0.05206
 41 Cu    0.00295   -0.00870   -0.04260
 42 Cu    0.00471   -0.00778   -0.03997
 43 Cu    0.00050   -0.00036   -0.00185
 44 Cu   -0.00126   -0.00139    0.00058
 45 Cu    0.00074   -0.00056    0.00371
 46 Cu    0.00383    0.00175    0.00046
 47 Cu    0.00281    0.00203    0.00203
 48 H     0.00448   -0.00694   -0.00318
 49 H    -0.01049   -0.00002   -0.02340
 50 H    -0.00017    0.00136    0.00751
 51 H    -0.00772    0.00989    0.00079
 52 H    -0.00348    0.00420   -0.00337
 53 H     0.01839    0.03049   -0.00531
 54 H     0.00221    0.00352   -0.02711
 55 H     0.01871    0.01629    0.01418
 56 H     0.00872   -0.00631    0.01410
 57 H    -0.01192    0.01611   -0.00298
 58 H    -0.00479    0.00871   -0.00528
 59 H    -0.00469   -0.00551    0.00950
 60 H     0.03938   -0.00405    0.00096
 61 H    -0.00075   -0.00167    0.04607
 62 H    -0.00445   -0.00767    0.00703
 63 H     0.00114   -0.00003    0.01632
 64 H    -0.01721   -0.03541   -0.01095
 65 H     0.00216   -0.00424    0.01136
 66 O     0.00605   -0.01543    0.01221
 67 O     0.01156    0.01370    0.00174
 68 O     0.01182    0.00637   -0.01968
 69 O    -0.02350   -0.01870   -0.01921
 70 O     0.00610    0.00410    0.00835
 71 O    -0.03282    0.01165   -0.04255
 72 O    -0.01944   -0.03497    0.03080
 73 O     0.01210    0.03703   -0.00135
 74 Cu   -0.00067    0.00118    0.03889
 75 Cu    0.00100    0.00262    0.04582
 76 Cu    0.00149    0.00195    0.04249
 77 Cu   -0.00001    0.00025    0.04316
 78 Cu   -0.00169   -0.00303   -0.02926
 79 Cu    0.01244   -0.00356   -0.05376
 80 Cu   -0.00403   -0.02172   -0.03539
 81 Cu   -0.00061   -0.01078   -0.02092
 82 Cu    0.00136   -0.00137    0.00070
 83 Cu   -0.00018   -0.00007   -0.00233
 84 Cu   -0.00049   -0.00140   -0.00132
 85 Cu    0.00099   -0.00039   -0.00383
 86 Cu    0.00152   -0.00025   -0.00083
 87 Cu    0.00093   -0.00008   -0.00043
 88 Cu   -0.00165    0.00063    0.00072
 89 Cu   -0.00072    0.00001   -0.00031
 90 Cu   -0.00099   -0.00071    0.04671
 91 Cu   -0.00011    0.00209    0.03842
 92 Cu    0.00126    0.00203    0.03822
 93 Cu    0.00058   -0.00085    0.04517
 94 Cu   -0.00799   -0.01862   -0.03017
 95 Cu   -0.00076   -0.01153   -0.02142
 96 Cu   -0.01087   -0.00427   -0.03512
 97 Cu   -0.00048    0.00099   -0.00054
 98 Cu    0.00104    0.00022   -0.00060
 99 Cu    0.00170    0.00024   -0.00372
100 Cu    0.00058   -0.00030   -0.00081
101 Cu    0.00101    0.00009    0.00208
102 Cu    0.00040    0.00170   -0.00129
103 Cu   -0.00267    0.00035   -0.00229
104 Cu    0.00042    0.00012    0.04512
105 Cu   -0.00074    0.00283    0.03762
106 Cu   -0.01088   -0.00287   -0.03489
107 Cu   -0.00439    0.00603   -0.05036
108 Cu    0.00056    0.00044    0.00038
109 Cu    0.00113   -0.00064   -0.00152
110 Cu   -0.00105    0.00189   -0.00138
111 Cu    0.00193   -0.00015   -0.00170
112 Cu    0.00106    0.00132    0.04122
113 Cu    0.00189    0.00017    0.04364
114 Cu   -0.00434   -0.01567   -0.05596
115 Cu    0.01192   -0.00815   -0.04570
116 Cu    0.00694   -0.01018   -0.03226
117 Cu    0.00041    0.00202    0.00012
118 Cu   -0.00031    0.00053    0.00047
119 Cu   -0.00188   -0.00133   -0.00167
120 Cu   -0.00238   -0.00001   -0.00108
121 Cu   -0.00032   -0.00191    0.00293
122 H    -0.00580    0.00990   -0.00304
123 H     0.00042   -0.00570    0.00305
124 H    -0.01272    0.01688    0.00497
125 H    -0.02185    0.00249   -0.00019
126 H    -0.01895   -0.00275    0.00627
127 H    -0.00650    0.01117   -0.00269
128 H     0.01336    0.03223    0.01646
129 H    -0.00859    0.01769   -0.01112
130 H     0.00004   -0.00949    0.00381
131 H     0.00410   -0.00544    0.03268
132 H     0.01017    0.00095   -0.01075
133 H     0.02776   -0.00213   -0.00483
134 H    -0.00245   -0.00068   -0.00053
135 H     0.00275    0.00458    0.00270
136 H    -0.00338    0.00048    0.01324
137 H     0.00131    0.01329    0.00119
138 H    -0.00086    0.00911   -0.00842
139 O    -0.01009    0.01503   -0.00797
140 O    -0.00028    0.00415   -0.00212
141 O    -0.00987   -0.00158   -0.00992
142 O     0.04713   -0.04613   -0.00634
143 O     0.00329   -0.00783   -0.03149
144 O    -0.02773    0.01223    0.01733
145 O    -0.00438    0.00897    0.00281
146 O    -0.01806   -0.04734    0.01210

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160191    1.468380   14.189274    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442614    3.690718   14.187748    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729673    1.472199   14.193997    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015757    3.692673   14.194311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292221    4.421618   16.310728    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012507    2.200570   16.306737    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720969    4.424245   16.279919    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436256    2.194980   16.302620    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727597    5.923392   14.195473    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015406    8.144180   14.195218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293794    5.916920   14.193339    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581608    8.150743   14.183154    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579549    6.653341   16.257730    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291684    8.876596   16.301946    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008190    6.651340   16.306803    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297912    1.467408   14.192621    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583790    3.699414   14.194166    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152529    4.422877   16.279181    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583989    2.197400   16.276000    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159950    5.921049   14.188588    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441994    8.142251   14.189050    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720843    8.877462   16.277673    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435306    6.647391   16.305595    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151164    8.874802   16.281394    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300780    1.752361   19.693859    ( 0.0000,  0.0000,  0.0000)
  49 H      7.416524    2.653043   18.551301    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129217    2.363255   20.082348    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051431    4.547913   19.677329    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200617    4.492528   18.578052    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767099    4.005522   19.690189    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380067    4.878481   18.535627    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696969    1.422150   20.059154    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621160    3.142428   20.069850    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357212    6.175821   19.665873    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554445    6.914909   18.581583    ( 0.0000,  0.0000,  0.0000)
  59 H      6.794578    6.871046   20.002525    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052238    9.020398   19.663066    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207611    8.873926   18.584623    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788807    8.467670   19.702704    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357037    9.361819   18.543742    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890834    5.931701   20.284072    ( 0.0000,  0.0000,  0.0000)
  65 H      4.813763    7.507010   20.293845    ( 0.0000,  0.0000,  0.0000)
  66 O      7.512823    2.567516   19.558033    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056878    4.454652   19.579503    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325781    0.409967   19.556061    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130482    2.292942   20.443552    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737967    6.960991   19.567536    ( 0.0000,  0.0000,  0.0000)
  71 O      4.060047    8.945541   19.580017    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325260    4.841056   19.550544    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354483    6.740152   20.646309    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874060    1.471960   14.183070    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155025    3.693274   14.193654    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444008    1.472493   14.195173    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731875    3.689444   14.194388    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008167    4.419054   16.317776    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725968    2.198635   16.316481    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442331    4.425811   16.269663    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151776    2.195777   16.300641    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446365    5.924777   14.193901    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730466    8.144363   14.198542    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009580    5.915484   14.199120    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291520    8.146817   14.191352    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293781    6.649394   16.287633    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005985    8.871370   16.325557    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726218    6.652308   16.317703    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009630    1.462560   14.200489    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292940    3.694002   14.190966    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865070    4.424676   16.295076    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294810    2.195744   16.288601    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875640    5.919642   14.191452    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158964    8.146107   14.183594    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438304    8.879196   16.282560    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155607    6.655010   16.289714    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865612    8.878033   16.263820    ( 0.0000,  0.0000,  0.0000)
 122 H      8.081021    1.721322   19.661638    ( 0.0000,  0.0000,  0.0000)
 123 H     15.007142    2.623895   18.576930    ( 0.0000,  0.0000,  0.0000)
 124 H     13.645298    2.419750   20.128462    ( 0.0000,  0.0000,  0.0000)
 125 H     10.533200    4.570845   19.722523    ( 0.0000,  0.0000,  0.0000)
 126 H     11.745775    4.463970   18.555621    ( 0.0000,  0.0000,  0.0000)
 127 H      8.615092    3.931422   19.847713    ( 0.0000,  0.0000,  0.0000)
 128 H     12.265090    1.504389   20.055384    ( 0.0000,  0.0000,  0.0000)
 129 H     12.142499    3.285226   20.014067    ( 0.0000,  0.0000,  0.0000)
 130 H      8.703949    5.546083   19.831690    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072569    7.073498   18.552475    ( 0.0000,  0.0000,  0.0000)
 132 H     13.843185    6.781029   20.061128    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720272    8.981948   19.637724    ( 0.0000,  0.0000,  0.0000)
 134 H     11.895808    8.902353   18.554992    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538859    8.406445   19.659806    ( 0.0000,  0.0000,  0.0000)
 136 H      9.106376    9.344418   18.523088    ( 0.0000,  0.0000,  0.0000)
 137 H     12.375187    5.853316   20.062287    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329033    7.553618   20.083451    ( 0.0000,  0.0000,  0.0000)
 139 O     15.140935    2.586427   19.583302    ( 0.0000,  0.0000,  0.0000)
 140 O     11.628156    4.464894   19.562274    ( 0.0000,  0.0000,  0.0000)
 141 O      9.078428    0.369873   19.534692    ( 0.0000,  0.0000,  0.0000)
 142 O     12.650320    2.379680   20.434774    ( 0.0000,  0.0000,  0.0000)
 143 O     15.187499    7.010209   19.561763    ( 0.0000,  0.0000,  0.0000)
 144 O     11.744781    8.916006   19.561310    ( 0.0000,  0.0000,  0.0000)
 145 O      9.224572    4.702761   20.051664    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835696    6.705750   20.438616    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:42:50  -3.98   +inf  -537.192381    3             
iter:   2  05:43:48  -5.05  -3.42  -537.191369    3             
iter:   3  05:44:45  -5.72  -3.51  -537.189366    2             
iter:   4  05:45:42  -5.19  -3.62  -537.188275    3             
iter:   5  05:46:40  -5.92  -3.81  -537.187835    3             
iter:   6  05:47:37  -6.00  -3.92  -537.187685    3             
iter:   7  05:48:34  -6.27  -4.09  -537.187647    2             
iter:   8  05:49:32  -6.46  -4.24  -537.187446    2             
iter:   9  05:50:29  -6.98  -4.42  -537.187481    1             
iter:  10  05:51:26  -7.40  -4.54  -537.187436    2             

Converged after 10 iterations.

Dipole moment: (91.461214, -17.440980, 0.954104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.579678
Potential:     +923.682452
External:        +0.000000
XC:            -249.600182
Entropy (-ST):   -1.071761
Local:          +21.845853
--------------------------
Free energy:   -537.723317
Extrapolated:  -537.187436

Fermi level: -1.93761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02720    0.35505
  0   592     -2.01226    0.33920
  0   593     -1.91774    0.22524
  0   594     -1.90109    0.20485

  1   591     -2.08277    0.40512
  1   592     -2.01784    0.34523
  1   593     -1.99445    0.31920
  1   594     -1.98201    0.30460


No gap

Forces in eV/Ang:
  0 Cu   -0.00084   -0.00015    0.03376
  1 Cu    0.00158    0.00389    0.04443
  2 Cu    0.00234   -0.00000    0.04232
  3 Cu    0.00168    0.00119    0.04414
  4 Cu    0.00283   -0.00783   -0.05188
  5 Cu    0.00485   -0.00833   -0.03946
  6 Cu   -0.00073   -0.00724   -0.03369
  7 Cu   -0.00699   -0.01165   -0.03451
  8 Cu    0.00118    0.00055   -0.00357
  9 Cu    0.00207   -0.00119    0.00226
 10 Cu   -0.00015    0.00186    0.00694
 11 Cu   -0.00010   -0.00093    0.00533
 12 Cu    0.00147    0.00194   -0.00460
 13 Cu   -0.00152   -0.00183    0.00052
 14 Cu    0.00253    0.00418   -0.00179
 15 Cu    0.00708   -0.00191   -0.00540
 16 Cu   -0.00090    0.00044    0.04346
 17 Cu   -0.00200    0.00065    0.03378
 18 Cu    0.00290    0.00020    0.03560
 19 Cu    0.00057   -0.00075    0.03829
 20 Cu   -0.01217   -0.01581   -0.04883
 21 Cu   -0.01038   -0.01016   -0.03323
 22 Cu   -0.00384   -0.00240   -0.03433
 23 Cu    0.00144    0.00036    0.00005
 24 Cu   -0.00014    0.00094    0.00252
 25 Cu   -0.00016   -0.00167   -0.00319
 26 Cu   -0.00104   -0.00011   -0.00527
 27 Cu    0.00357   -0.00016    0.00392
 28 Cu    0.00076   -0.00271    0.00530
 29 Cu    0.00187   -0.00051    0.00019
 30 Cu    0.00110    0.00032    0.04281
 31 Cu   -0.00059    0.00206    0.03515
 32 Cu   -0.01006    0.00077   -0.06456
 33 Cu   -0.00884   -0.00651   -0.05573
 34 Cu   -0.00226    0.00022    0.00130
 35 Cu   -0.00057   -0.00033   -0.00158
 36 Cu    0.00173    0.00722   -0.00297
 37 Cu    0.00446    0.00143    0.00378
 38 Cu    0.00056    0.00129    0.04263
 39 Cu    0.00137    0.00205    0.04467
 40 Cu   -0.00931   -0.00549   -0.05434
 41 Cu    0.00260   -0.00927   -0.04390
 42 Cu    0.00473   -0.00768   -0.04310
 43 Cu   -0.00059    0.00018   -0.00119
 44 Cu    0.00059    0.00129    0.00014
 45 Cu    0.00188    0.00187   -0.00338
 46 Cu    0.00155    0.00007    0.00018
 47 Cu    0.00285   -0.00648   -0.00136
 48 H    -0.02368    0.03842    0.00016
 49 H    -0.01143   -0.00903    0.02276
 50 H    -0.04151   -0.00247    0.01643
 51 H    -0.00226    0.01286    0.00181
 52 H    -0.00886    0.00217    0.02840
 53 H    -0.00925   -0.01339    0.00186
 54 H     0.00088   -0.00116    0.01894
 55 H    -0.00526   -0.00724   -0.00706
 56 H    -0.00368   -0.00867    0.00353
 57 H     0.02202   -0.03358    0.00960
 58 H    -0.00351    0.01173    0.01154
 59 H     0.02591   -0.00194   -0.00790
 60 H    -0.00764   -0.00011   -0.00152
 61 H     0.00784   -0.01707   -0.03866
 62 H     0.05817    0.09566   -0.01196
 63 H     0.00421    0.00634   -0.05076
 64 H     0.01907    0.01512    0.01556
 65 H     0.01474   -0.01948    0.01939
 66 O    -0.01258   -0.00178   -0.03813
 67 O     0.01558    0.01697   -0.03168
 68 O    -0.06957   -0.12265    0.07901
 69 O     0.07319    0.00716   -0.02322
 70 O    -0.04114   -0.00560   -0.00145
 71 O     0.01274    0.06498    0.05259
 72 O     0.02085    0.02335   -0.02479
 73 O    -0.04070   -0.01484   -0.03468
 74 Cu   -0.00038    0.00119    0.03763
 75 Cu    0.00092    0.00291    0.04462
 76 Cu    0.00159    0.00206    0.04110
 77 Cu    0.00012    0.00049    0.04225
 78 Cu   -0.00209   -0.00312   -0.03356
 79 Cu    0.01215   -0.00382   -0.05699
 80 Cu   -0.00351   -0.02195   -0.03861
 81 Cu   -0.00067   -0.01060   -0.02393
 82 Cu    0.00069    0.00151    0.00040
 83 Cu   -0.00028    0.00001    0.00069
 84 Cu    0.00100    0.00068    0.00056
 85 Cu    0.00203    0.00112    0.00068
 86 Cu   -0.00243    0.00587   -0.00442
 87 Cu   -0.00369    0.00042   -0.00425
 88 Cu   -0.00050    0.00172   -0.00646
 89 Cu   -0.00269   -0.00141   -0.00125
 90 Cu   -0.00109   -0.00055    0.04551
 91 Cu   -0.00038    0.00179    0.03714
 92 Cu    0.00137    0.00205    0.03705
 93 Cu    0.00070   -0.00098    0.04391
 94 Cu   -0.00820   -0.01843   -0.03323
 95 Cu   -0.00085   -0.01128   -0.02559
 96 Cu   -0.01037   -0.00501   -0.03870
 97 Cu    0.00070    0.00048   -0.00147
 98 Cu    0.00268   -0.00141   -0.00169
 99 Cu   -0.00039    0.00006    0.00024
100 Cu   -0.00044    0.00005   -0.00080
101 Cu    0.00096   -0.00003   -0.00589
102 Cu   -0.00023   -0.00370   -0.00424
103 Cu    0.00035   -0.00149   -0.00082
104 Cu    0.00020   -0.00008    0.04385
105 Cu   -0.00092    0.00308    0.03652
106 Cu   -0.01116   -0.00279   -0.03683
107 Cu   -0.00501    0.00581   -0.05279
108 Cu    0.00019    0.00174   -0.00099
109 Cu   -0.00203    0.00071   -0.00262
110 Cu    0.00007    0.00093   -0.00848
111 Cu   -0.00094    0.00079   -0.00371
112 Cu    0.00106    0.00110    0.03987
113 Cu    0.00225   -0.00012    0.04217
114 Cu   -0.00452   -0.01579   -0.05712
115 Cu    0.01178   -0.00802   -0.04844
116 Cu    0.00649   -0.00978   -0.03440
117 Cu    0.00030   -0.00017   -0.00296
118 Cu    0.00041   -0.00122   -0.00363
119 Cu   -0.00398    0.00145    0.00430
120 Cu   -0.00470   -0.00052    0.00361
121 Cu    0.00240    0.00107    0.00842
122 H    -0.00449    0.00205   -0.00531
123 H    -0.00153   -0.00127    0.04148
124 H    -0.00148    0.01104    0.00150
125 H    -0.03023   -0.00479    0.02060
126 H    -0.03486   -0.01045    0.01418
127 H     0.00004    0.01939    0.00613
128 H     0.00049   -0.01078   -0.00238
129 H    -0.01507    0.01032    0.00036
130 H    -0.00621    0.00663    0.00425
131 H    -0.00613    0.00257   -0.04772
132 H     0.00167   -0.02025   -0.00260
133 H    -0.02512   -0.00325    0.00940
134 H     0.00339    0.00031   -0.00672
135 H    -0.03743   -0.06240    0.01046
136 H    -0.00701   -0.00397    0.00060
137 H    -0.01321   -0.02699   -0.00946
138 H     0.01626   -0.03772    0.02031
139 O     0.03075   -0.04423   -0.06644
140 O    -0.00473    0.05013   -0.01112
141 O     0.04775    0.08440   -0.00328
142 O     0.02801    0.06804    0.00015
143 O    -0.01176    0.05875    0.05095
144 O     0.03610   -0.00434    0.01479
145 O    -0.02492   -0.01085    0.00449
146 O    -0.03448    0.05599   -0.01674

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O  H            H |  
 |   H|      OHO H      H       OO  H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159618    1.467865   14.189038    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442431    3.690884   14.187103    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729365    1.471616   14.192827    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015403    3.693541   14.193692    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292102    4.421906   16.314185    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012335    2.200194   16.305709    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720273    4.424789   16.281393    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435400    2.194424   16.301605    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726620    5.923227   14.196434    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014613    8.143394   14.195292    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292580    5.916820   14.194795    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581423    8.150113   14.183111    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578729    6.652786   16.257966    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290689    8.875900   16.300997    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007134    6.652751   16.309046    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298243    1.466922   14.191330    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583231    3.699736   14.194326    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152271    4.422263   16.277987    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583116    2.196983   16.276853    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159955    5.920453   14.188406    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441084    8.141391   14.189473    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720069    8.877400   16.278016    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434820    6.648258   16.306657    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150914    8.875246   16.281792    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288674    1.754642   19.695895    ( 0.0000,  0.0000,  0.0000)
  49 H      7.412322    2.654182   18.547095    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128465    2.353880   20.082280    ( 0.0000,  0.0000,  0.0000)
  51 H      3.048821    4.536362   19.679271    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199242    4.476556   18.581481    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759020    4.005852   19.687692    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379677    4.877344   18.536749    ( 0.0000,  0.0000,  0.0000)
  55 H      4.699247    1.408101   20.060995    ( 0.0000,  0.0000,  0.0000)
  56 H      4.618003    3.128437   20.079088    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355966    6.176261   19.667544    ( 0.0000,  0.0000,  0.0000)
  58 H      7.541310    6.912898   18.580729    ( 0.0000,  0.0000,  0.0000)
  59 H      6.791121    6.857077   20.007119    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052427    9.000141   19.664093    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207532    8.832393   18.590828    ( 0.0000,  0.0000,  0.0000)
  62 H      0.782366    8.471993   19.703007    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353488    9.368923   18.548637    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891163    5.910567   20.287193    ( 0.0000,  0.0000,  0.0000)
  65 H      4.810448    7.487767   20.297336    ( 0.0000,  0.0000,  0.0000)
  66 O      7.508039    2.568836   19.555956    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054523    4.450901   19.583665    ( 0.0000,  0.0000,  0.0000)
  68 O      1.322082    0.408438   19.558707    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127234    2.277397   20.443656    ( 0.0000,  0.0000,  0.0000)
  70 O      7.732436    6.956937   19.566301    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058095    8.930319   19.582911    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324438    4.837301   19.550608    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356494    6.723316   20.645832    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873675    1.471810   14.182445    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.153951    3.693235   14.192814    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.442995    1.472343   14.193683    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731574    3.688936   14.192242    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008393    4.418220   16.315308    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725613    2.197987   16.314016    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.441092    4.425405   16.267587    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.150417    2.195429   16.299777    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445912    5.924610   14.192655    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730253    8.144314   14.197223    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009941    5.915001   14.197607    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291367    8.146265   14.191125    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293786    6.649226   16.287190    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005762    8.871468   16.324229    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725506    6.652008   16.315080    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009436    1.462149   14.199759    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293339    3.693052   14.190118    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.863850    4.424160   16.296579    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294991    2.194908   16.287503    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875028    5.919540   14.191972    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158283    8.146005   14.182730    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437356    8.878358   16.279467    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154688    6.654202   16.287737    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.864579    8.877042   16.261995    ( 0.0000,  0.0000,  0.0000)
 122 H      8.078580    1.720421   19.660121    ( 0.0000,  0.0000,  0.0000)
 123 H     14.994385    2.621464   18.580071    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628918    2.437769   20.129908    ( 0.0000,  0.0000,  0.0000)
 125 H     10.482149    4.567525   19.719914    ( 0.0000,  0.0000,  0.0000)
 126 H     11.714006    4.455477   18.555408    ( 0.0000,  0.0000,  0.0000)
 127 H      8.604383    3.928398   19.836974    ( 0.0000,  0.0000,  0.0000)
 128 H     12.257544    1.522927   20.060558    ( 0.0000,  0.0000,  0.0000)
 129 H     12.113785    3.312169   20.005064    ( 0.0000,  0.0000,  0.0000)
 130 H      8.694106    5.544333   19.827552    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073230    7.071004   18.557253    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838291    6.769547   20.056312    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721758    8.975880   19.637754    ( 0.0000,  0.0000,  0.0000)
 134 H     11.894296    8.898859   18.558891    ( 0.0000,  0.0000,  0.0000)
 135 H      8.526919    8.405889   19.663144    ( 0.0000,  0.0000,  0.0000)
 136 H      9.096342    9.338487   18.525869    ( 0.0000,  0.0000,  0.0000)
 137 H     12.362161    5.845734   20.058764    ( 0.0000,  0.0000,  0.0000)
 138 H     12.327177    7.544693   20.082613    ( 0.0000,  0.0000,  0.0000)
 139 O     15.131197    2.590707   19.580446    ( 0.0000,  0.0000,  0.0000)
 140 O     11.588757    4.458476   19.562438    ( 0.0000,  0.0000,  0.0000)
 141 O      9.067106    0.367245   19.537279    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643220    2.396680   20.433621    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184070    7.010705   19.561891    ( 0.0000,  0.0000,  0.0000)
 144 O     11.742515    8.913927   19.565166    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210505    4.700179   20.056334    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830718    6.694384   20.437564    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:53:02  -3.19   +inf  -537.205180    3             
iter:   2  05:53:59  -4.35  -3.10  -537.196053    2             
iter:   3  05:54:57  -5.03  -3.19  -537.191985    2             
iter:   4  05:55:54  -4.45  -3.28  -537.186004    3             
iter:   5  05:56:51  -5.17  -3.41  -537.183337    3             
iter:   6  05:57:49  -5.15  -3.53  -537.181507    2             
iter:   7  05:58:46  -5.39  -3.74  -537.182044    3             
iter:   8  05:59:44  -5.82  -3.89  -537.181461    3             
iter:   9  06:00:41  -6.13  -4.03  -537.181160    2             
iter:  10  06:01:38  -6.53  -4.21  -537.181194    2             
iter:  11  06:02:36  -6.83  -4.28  -537.181077    2             
iter:  12  06:03:33  -6.62  -4.34  -537.181061    2             
iter:  13  06:04:31  -7.25  -4.51  -537.181076    2             
iter:  14  06:05:28  -7.21  -4.59  -537.181117    2             
iter:  15  06:06:25  -7.59  -4.93  -537.181109    1             

Converged after 15 iterations.

Dipole moment: (90.773366, -14.715727, 0.959664) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.924072
Potential:     +923.187600
External:        +0.000000
XC:            -249.758666
Entropy (-ST):   -1.071783
Local:          +21.849921
--------------------------
Free energy:   -537.717000
Extrapolated:  -537.181109

Fermi level: -1.93469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02414    0.35491
  0   592     -2.00912    0.33897
  0   593     -1.91487    0.22531
  0   594     -1.89827    0.20498

  1   591     -2.07964    0.40497
  1   592     -2.01488    0.34519
  1   593     -1.99140    0.31906
  1   594     -1.97944    0.30503


No gap

Forces in eV/Ang:
  0 Cu   -0.00118   -0.00047    0.03571
  1 Cu    0.00156    0.00374    0.04630
  2 Cu    0.00165   -0.00009    0.04313
  3 Cu    0.00105    0.00099    0.04527
  4 Cu    0.00361   -0.00797   -0.05088
  5 Cu    0.00450   -0.00994   -0.03851
  6 Cu   -0.00121   -0.00648   -0.03185
  7 Cu   -0.00734   -0.01299   -0.03429
  8 Cu    0.00584    0.00017   -0.00350
  9 Cu    0.00603   -0.00460    0.00752
 10 Cu    0.00215    0.00334    0.01461
 11 Cu    0.00067   -0.00602    0.01490
 12 Cu   -0.00579   -0.00340   -0.00924
 13 Cu   -0.00278    0.00933   -0.00270
 14 Cu    0.00532   -0.00446   -0.00402
 15 Cu    0.01081    0.00715   -0.00435
 16 Cu   -0.00059    0.00104    0.04574
 17 Cu   -0.00162    0.00047    0.03571
 18 Cu    0.00255    0.00074    0.03738
 19 Cu    0.00049   -0.00087    0.04028
 20 Cu   -0.01295   -0.01708   -0.04528
 21 Cu   -0.01058   -0.00856   -0.02959
 22 Cu   -0.00564   -0.00164   -0.03003
 23 Cu    0.00526   -0.00019   -0.00054
 24 Cu    0.00062    0.00492    0.00119
 25 Cu    0.00069   -0.00287   -0.00624
 26 Cu   -0.00476    0.00009   -0.00797
 27 Cu    0.00154   -0.00144    0.00647
 28 Cu    0.00337    0.00162    0.00720
 29 Cu    0.00205   -0.00698    0.00103
 30 Cu    0.00135    0.00003    0.04475
 31 Cu   -0.00012    0.00204    0.03673
 32 Cu   -0.01023   -0.00057   -0.06531
 33 Cu   -0.00769   -0.00781   -0.05696
 34 Cu   -0.00694    0.00251    0.00993
 35 Cu   -0.00334   -0.00225    0.00214
 36 Cu    0.00304    0.00708    0.00193
 37 Cu    0.00129    0.00261    0.00036
 38 Cu    0.00022    0.00157    0.04319
 39 Cu    0.00097    0.00208    0.04577
 40 Cu   -0.00924   -0.00580   -0.05397
 41 Cu    0.00204   -0.00976   -0.04036
 42 Cu    0.00598   -0.00696   -0.04224
 43 Cu   -0.00099    0.00162    0.00078
 44 Cu    0.00369    0.00577   -0.00222
 45 Cu    0.00327    0.00112   -0.00280
 46 Cu    0.00142   -0.00602    0.00035
 47 Cu   -0.00079   -0.00573   -0.00165
 48 H    -0.03991    0.08876   -0.00704
 49 H    -0.01417   -0.02090    0.07021
 50 H    -0.08053    0.00667    0.01990
 51 H    -0.02263    0.03911    0.00217
 52 H    -0.01225    0.02069    0.04131
 53 H    -0.00018   -0.02044   -0.00172
 54 H     0.00344    0.00038   -0.00724
 55 H    -0.06996   -0.06128   -0.06420
 56 H    -0.02163   -0.00180   -0.02989
 57 H     0.00216    0.00054    0.00956
 58 H     0.01638    0.01455    0.03964
 59 H     0.03433    0.02097   -0.02460
 60 H    -0.08395    0.03105    0.00119
 61 H     0.00765    0.02406   -0.06154
 62 H     0.00431   -0.00626   -0.00990
 63 H     0.00496   -0.01100   -0.09621
 64 H     0.06051    0.11018    0.04054
 65 H     0.01695    0.00355    0.01715
 66 O     0.02941   -0.06256   -0.06071
 67 O     0.05783   -0.04380   -0.04803
 68 O     0.00183    0.02336    0.10852
 69 O     0.20957    0.10162    0.03765
 70 O    -0.04292   -0.04021   -0.00767
 71 O     0.08159    0.00887    0.05333
 72 O    -0.00521    0.04867    0.00645
 73 O    -0.08803   -0.09687   -0.03454
 74 Cu    0.00001    0.00086    0.03773
 75 Cu    0.00112    0.00294    0.04449
 76 Cu    0.00200    0.00186    0.04216
 77 Cu    0.00053    0.00062    0.04277
 78 Cu   -0.00380   -0.00281   -0.03737
 79 Cu    0.01091   -0.00415   -0.06027
 80 Cu   -0.00293   -0.02256   -0.04240
 81 Cu   -0.00058   -0.01031   -0.02706
 82 Cu   -0.00239    0.00248    0.00411
 83 Cu    0.00074    0.00041    0.00316
 84 Cu    0.00315    0.00154    0.00723
 85 Cu    0.00084    0.00410    0.01054
 86 Cu   -0.00551    0.00551   -0.00112
 87 Cu   -0.00348    0.00371    0.00218
 88 Cu    0.00339   -0.00170    0.00626
 89 Cu    0.00323    0.00106    0.00283
 90 Cu   -0.00132   -0.00044    0.04552
 91 Cu   -0.00081    0.00211    0.03764
 92 Cu    0.00157    0.00226    0.03771
 93 Cu    0.00076   -0.00084    0.04415
 94 Cu   -0.00758   -0.01840   -0.03619
 95 Cu   -0.00123   -0.01078   -0.02976
 96 Cu   -0.00960   -0.00546   -0.04044
 97 Cu    0.00275    0.00002    0.00163
 98 Cu    0.00267   -0.00274    0.00308
 99 Cu   -0.00369    0.00060    0.00729
100 Cu   -0.00054    0.00045    0.00067
101 Cu   -0.00356   -0.00408   -0.00508
102 Cu   -0.00313   -0.00367   -0.00197
103 Cu    0.00277   -0.00224    0.00075
104 Cu    0.00024   -0.00030    0.04399
105 Cu   -0.00133    0.00271    0.03684
106 Cu   -0.01086   -0.00402   -0.03767
107 Cu   -0.00701    0.00632   -0.05293
108 Cu   -0.00132    0.00200    0.00127
109 Cu   -0.00455    0.00278    0.00078
110 Cu    0.00329   -0.00114   -0.00405
111 Cu   -0.00558    0.00313   -0.00214
112 Cu    0.00145    0.00154    0.04137
113 Cu    0.00269   -0.00019    0.04290
114 Cu   -0.00572   -0.01714   -0.05761
115 Cu    0.01129   -0.00837   -0.05155
116 Cu    0.00460   -0.00960   -0.03525
117 Cu   -0.00135   -0.00203   -0.00736
118 Cu    0.00158   -0.00309   -0.00272
119 Cu   -0.00021    0.00313    0.01249
120 Cu    0.00044   -0.00106    0.01019
121 Cu    0.00347    0.00546    0.01403
122 H    -0.04338    0.05401   -0.01573
123 H    -0.01507    0.01171   -0.13569
124 H     0.17744   -0.01459   -0.06037
125 H    -0.04592    0.00242    0.07028
126 H    -0.03466   -0.00852    0.05607
127 H     0.00254    0.01635    0.03160
128 H     0.04026   -0.04228   -0.00366
129 H     0.01194   -0.00363    0.03303
130 H    -0.01801    0.06040   -0.00464
131 H    -0.03183    0.02405   -0.21901
132 H    -0.01543   -0.01842    0.01358
133 H    -0.10315    0.00483    0.03221
134 H     0.00880    0.00842    0.00915
135 H    -0.04356   -0.08892    0.01414
136 H    -0.00059    0.00096   -0.00765
137 H     0.02055    0.01994    0.02097
138 H     0.01094   -0.02991    0.03713
139 O     0.10708   -0.10591    0.11904
140 O     0.18088    0.00044   -0.08986
141 O     0.04830    0.11777   -0.01181
142 O    -0.27346    0.16911    0.03530
143 O     0.04002   -0.04579    0.20694
144 O     0.10569   -0.02170   -0.03789
145 O    -0.03778   -0.05288   -0.02362
146 O    -0.04530   -0.01991   -0.08004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O  H            H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160088    1.468287   14.189232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442581    3.690748   14.187631    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729617    1.472094   14.193785    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015693    3.692830   14.194199    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292200    4.421670   16.311354    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012476    2.200502   16.306551    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720843    4.424344   16.280186    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436101    2.194879   16.302437    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727420    5.923362   14.195647    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015263    8.144037   14.195232    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293574    5.916902   14.193602    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581574    8.150629   14.183147    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579400    6.653241   16.257773    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291504    8.876470   16.301774    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007999    6.651596   16.307209    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297972    1.467320   14.192388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583689    3.699473   14.194195    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152482    4.422766   16.278965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583831    2.197325   16.276154    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159951    5.920941   14.188555    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441829    8.142096   14.189127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720703    8.877451   16.277735    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435218    6.647548   16.305787    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151119    8.874882   16.281466    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298590    1.752774   19.694228    ( 0.0000,  0.0000,  0.0000)
  49 H      7.415764    2.653249   18.550540    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129081    2.361559   20.082336    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050959    4.545822   19.677681    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200368    4.489638   18.578672    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765638    4.005581   19.689737    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379996    4.878275   18.535830    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697381    1.419608   20.059487    ( 0.0000,  0.0000,  0.0000)
  56 H      4.620588    3.139897   20.071522    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356987    6.175901   19.666175    ( 0.0000,  0.0000,  0.0000)
  58 H      7.552068    6.914545   18.581429    ( 0.0000,  0.0000,  0.0000)
  59 H      6.793952    6.868518   20.003357    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052272    9.016733   19.663252    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207596    8.866410   18.585746    ( 0.0000,  0.0000,  0.0000)
  62 H      0.787642    8.468452   19.702759    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356395    9.363104   18.544628    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890894    5.927877   20.284637    ( 0.0000,  0.0000,  0.0000)
  65 H      4.813163    7.503528   20.294477    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511958    2.567755   19.557657    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056452    4.453973   19.580256    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325112    0.409691   19.556539    ( 0.0000,  0.0000,  0.0000)
  69 O      5.129894    2.290129   20.443571    ( 0.0000,  0.0000,  0.0000)
  70 O      7.736966    6.960258   19.567312    ( 0.0000,  0.0000,  0.0000)
  71 O      4.059694    8.942787   19.580541    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325111    4.840376   19.550556    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354847    6.737106   20.646223    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873990    1.471933   14.182957    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154830    3.693267   14.193502    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443825    1.472465   14.194903    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731820    3.689352   14.194000    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008208    4.418903   16.317329    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725904    2.198518   16.316034    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442107    4.425737   16.269288    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151530    2.195714   16.300485    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446283    5.924747   14.193676    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730428    8.144354   14.198303    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009645    5.915397   14.198846    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291492    8.146717   14.191311    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293782    6.649364   16.287553    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005944    8.871388   16.325317    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726090    6.652253   16.317228    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009595    1.462485   14.200357    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293012    3.693830   14.190812    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864849    4.424583   16.295348    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294843    2.195593   16.288403    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875529    5.919623   14.191546    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158841    8.146089   14.183437    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438132    8.879044   16.282000    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155441    6.654864   16.289356    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865425    8.877853   16.263490    ( 0.0000,  0.0000,  0.0000)
 122 H      8.080579    1.721159   19.661364    ( 0.0000,  0.0000,  0.0000)
 123 H     15.004833    2.623455   18.577498    ( 0.0000,  0.0000,  0.0000)
 124 H     13.642334    2.423011   20.128723    ( 0.0000,  0.0000,  0.0000)
 125 H     10.523963    4.570244   19.722051    ( 0.0000,  0.0000,  0.0000)
 126 H     11.740027    4.462433   18.555582    ( 0.0000,  0.0000,  0.0000)
 127 H      8.613154    3.930874   19.845770    ( 0.0000,  0.0000,  0.0000)
 128 H     12.263724    1.507743   20.056320    ( 0.0000,  0.0000,  0.0000)
 129 H     12.137303    3.290101   20.012438    ( 0.0000,  0.0000,  0.0000)
 130 H      8.702168    5.545766   19.830942    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072689    7.073047   18.553340    ( 0.0000,  0.0000,  0.0000)
 132 H     13.842300    6.778952   20.060257    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720541    8.980850   19.637729    ( 0.0000,  0.0000,  0.0000)
 134 H     11.895535    8.901721   18.555698    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536698    8.406345   19.660410    ( 0.0000,  0.0000,  0.0000)
 136 H      9.104560    9.343345   18.523591    ( 0.0000,  0.0000,  0.0000)
 137 H     12.372830    5.851944   20.061649    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328697    7.552003   20.083300    ( 0.0000,  0.0000,  0.0000)
 139 O     15.139173    2.587201   19.582785    ( 0.0000,  0.0000,  0.0000)
 140 O     11.621027    4.463733   19.562304    ( 0.0000,  0.0000,  0.0000)
 141 O      9.076380    0.369397   19.535160    ( 0.0000,  0.0000,  0.0000)
 142 O     12.649035    2.382756   20.434566    ( 0.0000,  0.0000,  0.0000)
 143 O     15.186879    7.010298   19.561786    ( 0.0000,  0.0000,  0.0000)
 144 O     11.744371    8.915630   19.562008    ( 0.0000,  0.0000,  0.0000)
 145 O      9.222027    4.702294   20.052509    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834796    6.703693   20.438426    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:08:01  -3.37   +inf  -537.199939    3             
iter:   2  06:08:58  -4.65  -3.25  -537.194916    3             
iter:   3  06:09:56  -5.12  -3.33  -537.195446    3             
iter:   4  06:10:53  -4.69  -3.32  -537.191461    3             
iter:   5  06:11:50  -5.35  -3.52  -537.189206    3             
iter:   6  06:12:47  -5.39  -3.65  -537.187842    3             
iter:   7  06:13:45  -5.61  -3.84  -537.187927    2             
iter:   8  06:14:42  -5.99  -3.99  -537.187868    3             
iter:   9  06:15:39  -6.34  -4.13  -537.187581    2             
iter:  10  06:16:36  -6.70  -4.23  -537.187611    2             
iter:  11  06:17:34  -6.63  -4.30  -537.187547    2             
iter:  12  06:18:31  -7.17  -4.48  -537.187566    2             
iter:  13  06:19:28  -7.16  -4.62  -537.187555    2             
iter:  14  06:20:26  -7.47  -4.76  -537.187549    2             

Converged after 14 iterations.

Dipole moment: (91.339465, -16.940607, 0.953781) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.628019
Potential:     +923.739659
External:        +0.000000
XC:            -249.610977
Entropy (-ST):   -1.071695
Local:          +21.847636
--------------------------
Free energy:   -537.723397
Extrapolated:  -537.187549

Fermi level: -1.93712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02674    0.35509
  0   592     -2.01171    0.33913
  0   593     -1.91725    0.22524
  0   594     -1.90054    0.20478

  1   591     -2.08223    0.40508
  1   592     -2.01738    0.34526
  1   593     -1.99391    0.31913
  1   594     -1.98159    0.30468


No gap

Forces in eV/Ang:
  0 Cu   -0.00135   -0.00062    0.03629
  1 Cu    0.00148    0.00346    0.04676
  2 Cu    0.00154   -0.00024    0.04404
  3 Cu    0.00075    0.00068    0.04610
  4 Cu    0.00284   -0.00851   -0.05009
  5 Cu    0.00483   -0.00912   -0.03803
  6 Cu   -0.00086   -0.00753   -0.03164
  7 Cu   -0.00742   -0.01242   -0.03264
  8 Cu    0.00138   -0.00025   -0.00239
  9 Cu    0.00284   -0.00190    0.00377
 10 Cu    0.00038    0.00151    0.00740
 11 Cu    0.00039   -0.00171    0.00716
 12 Cu   -0.00157    0.00131   -0.00522
 13 Cu   -0.00291    0.00195    0.00245
 14 Cu    0.00206    0.00228    0.00201
 15 Cu    0.00516   -0.00008    0.00182
 16 Cu   -0.00046    0.00104    0.04570
 17 Cu   -0.00132    0.00109    0.03589
 18 Cu    0.00239    0.00069    0.03780
 19 Cu    0.00052   -0.00025    0.04070
 20 Cu   -0.01238   -0.01569   -0.04690
 21 Cu   -0.01044   -0.00931   -0.03108
 22 Cu   -0.00387   -0.00173   -0.03232
 23 Cu    0.00228    0.00073    0.00093
 24 Cu    0.00004    0.00138    0.00191
 25 Cu   -0.00004   -0.00149   -0.00243
 26 Cu   -0.00194   -0.00035   -0.00546
 27 Cu    0.00124   -0.00173    0.00057
 28 Cu    0.00052   -0.00152    0.00436
 29 Cu    0.00127   -0.00445    0.00076
 30 Cu    0.00152   -0.00016    0.04518
 31 Cu    0.00019    0.00165    0.03700
 32 Cu   -0.01004   -0.00001   -0.06334
 33 Cu   -0.00885   -0.00729   -0.05527
 34 Cu   -0.00293    0.00031    0.00247
 35 Cu   -0.00102   -0.00052    0.00050
 36 Cu    0.00268    0.00504    0.00209
 37 Cu    0.00166    0.00293    0.00016
 38 Cu   -0.00020    0.00147    0.04409
 39 Cu    0.00076    0.00254    0.04659
 40 Cu   -0.00951   -0.00511   -0.05340
 41 Cu    0.00245   -0.00871   -0.04180
 42 Cu    0.00485   -0.00710   -0.04195
 43 Cu   -0.00081    0.00113    0.00018
 44 Cu    0.00080    0.00203   -0.00007
 45 Cu   -0.00017    0.00224    0.00110
 46 Cu    0.00069   -0.00266    0.00137
 47 Cu    0.00067   -0.00337    0.00101
 48 H    -0.02083    0.04737   -0.00175
 49 H    -0.01052   -0.01168    0.03283
 50 H    -0.04640    0.00201    0.01707
 51 H    -0.00387    0.02207    0.00115
 52 H    -0.00902    0.01167    0.02921
 53 H    -0.00461   -0.01411    0.00248
 54 H     0.00056   -0.00018    0.01371
 55 H    -0.01634   -0.00719   -0.01591
 56 H    -0.00843   -0.00113   -0.00714
 57 H     0.01864   -0.02940    0.00833
 58 H     0.00658    0.01249    0.01700
 59 H     0.02884    0.00714   -0.01168
 60 H    -0.02171    0.01262   -0.00321
 61 H     0.00660    0.00736   -0.04717
 62 H     0.05312    0.07668   -0.01297
 63 H     0.00679    0.00030   -0.05974
 64 H     0.02709    0.04090    0.01932
 65 H     0.01618   -0.00548    0.01634
 66 O    -0.00496   -0.01545   -0.03882
 67 O     0.02244   -0.00433   -0.03579
 68 O    -0.05192   -0.08223    0.07453
 69 O     0.09052    0.02218   -0.00954
 70 O    -0.03963   -0.01416   -0.00037
 71 O     0.01864    0.03070    0.04400
 72 O     0.01031    0.02511   -0.01766
 73 O    -0.04848   -0.02924   -0.02797
 74 Cu   -0.00000    0.00093    0.03869
 75 Cu    0.00106    0.00258    0.04550
 76 Cu    0.00234    0.00168    0.04277
 77 Cu    0.00084    0.00018    0.04330
 78 Cu   -0.00217   -0.00318   -0.03338
 79 Cu    0.01236   -0.00437   -0.05684
 80 Cu   -0.00375   -0.02229   -0.03878
 81 Cu   -0.00067   -0.01098   -0.02396
 82 Cu   -0.00008    0.00151    0.00099
 83 Cu   -0.00056    0.00027    0.00107
 84 Cu    0.00151    0.00056    0.00105
 85 Cu    0.00149    0.00109    0.00171
 86 Cu   -0.00063    0.00388   -0.00163
 87 Cu    0.00003   -0.00016   -0.00223
 88 Cu    0.00186    0.00062   -0.00625
 89 Cu   -0.00102   -0.00155   -0.00432
 90 Cu   -0.00143   -0.00044    0.04649
 91 Cu   -0.00091    0.00225    0.03851
 92 Cu    0.00172    0.00234    0.03819
 93 Cu    0.00065   -0.00064    0.04508
 94 Cu   -0.00837   -0.01823   -0.03318
 95 Cu   -0.00109   -0.01082   -0.02566
 96 Cu   -0.01075   -0.00470   -0.03848
 97 Cu    0.00056    0.00057   -0.00175
 98 Cu    0.00282   -0.00125   -0.00123
 99 Cu   -0.00073    0.00077    0.00074
100 Cu   -0.00045    0.00037    0.00086
101 Cu    0.00123   -0.00033   -0.00274
102 Cu    0.00110   -0.00130   -0.00295
103 Cu    0.00245   -0.00122   -0.00036
104 Cu    0.00000   -0.00021    0.04498
105 Cu   -0.00154    0.00254    0.03773
106 Cu   -0.01128   -0.00349   -0.03628
107 Cu   -0.00494    0.00572   -0.05167
108 Cu   -0.00005    0.00114    0.00066
109 Cu   -0.00251    0.00037   -0.00094
110 Cu   -0.00237    0.00071   -0.01133
111 Cu   -0.00080   -0.00001   -0.00191
112 Cu    0.00187    0.00159    0.04145
113 Cu    0.00281    0.00023    0.04360
114 Cu   -0.00436   -0.01590   -0.05631
115 Cu    0.01186   -0.00796   -0.04831
116 Cu    0.00653   -0.00930   -0.03365
117 Cu   -0.00022   -0.00048   -0.00271
118 Cu    0.00042   -0.00171   -0.00415
119 Cu   -0.00047    0.00236    0.00509
120 Cu   -0.00403   -0.00023    0.00051
121 Cu    0.00150    0.00103    0.00730
122 H    -0.01047    0.01054   -0.00583
123 H     0.00205    0.00325    0.01029
124 H     0.03427   -0.00203   -0.00937
125 H    -0.02003   -0.00391    0.03080
126 H    -0.02073   -0.00804    0.02144
127 H     0.00506    0.01814    0.01560
128 H     0.01295   -0.02035   -0.00268
129 H    -0.00261   -0.00086    0.00819
130 H    -0.00441    0.01891    0.00434
131 H    -0.01096    0.00603   -0.07949
132 H     0.00027   -0.01871    0.00172
133 H    -0.03621   -0.00038    0.01314
134 H     0.00424    0.00267   -0.00522
135 H    -0.03370   -0.06670    0.00941
136 H    -0.00242   -0.00122   -0.00196
137 H     0.00040   -0.01364   -0.00149
138 H     0.01474   -0.03380    0.02369
139 O     0.03927   -0.05284   -0.02620
140 O     0.03906    0.02196   -0.02675
141 O     0.03810    0.08682   -0.00709
142 O    -0.03030    0.07627    0.00827
143 O    -0.00164    0.02843    0.07244
144 O     0.04006   -0.00872    0.00028
145 O    -0.00961   -0.01867   -0.01175
146 O    -0.03706    0.03484   -0.03059

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160138    1.468331   14.189252    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442597    3.690733   14.187687    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729644    1.472144   14.193887    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015724    3.692755   14.194253    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292210    4.421645   16.311052    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012491    2.200534   16.306641    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720904    4.424296   16.280057    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436176    2.194928   16.302525    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727505    5.923377   14.195563    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015332    8.144106   14.195225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293680    5.916911   14.193475    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581591    8.150684   14.183150    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579472    6.653289   16.257752    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291591    8.876531   16.301857    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008091    6.651473   16.307013    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297944    1.467363   14.192500    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583737    3.699445   14.194181    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152505    4.422819   16.279069    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583907    2.197361   16.276080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159951    5.920993   14.188571    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441908    8.142170   14.189090    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720770    8.877456   16.277705    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435260    6.647472   16.305694    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151141    8.874844   16.281431    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299644    1.752575   19.694050    ( 0.0000,  0.0000,  0.0000)
  49 H      7.416130    2.653150   18.550907    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129147    2.362375   20.082342    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051186    4.546829   19.677511    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200488    4.491029   18.578373    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766341    4.005553   19.689955    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380030    4.878374   18.535732    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697182    1.420831   20.059326    ( 0.0000,  0.0000,  0.0000)
  56 H      4.620863    3.141116   20.070717    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357095    6.175862   19.666030    ( 0.0000,  0.0000,  0.0000)
  58 H      7.553213    6.914720   18.581503    ( 0.0000,  0.0000,  0.0000)
  59 H      6.794253    6.869735   20.002956    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052256    9.018498   19.663163    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207603    8.870029   18.585205    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788203    8.468075   19.702733    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356704    9.362486   18.544202    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890865    5.929718   20.284365    ( 0.0000,  0.0000,  0.0000)
  65 H      4.813452    7.505205   20.294172    ( 0.0000,  0.0000,  0.0000)
  66 O      7.512374    2.567640   19.557838    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056657    4.454300   19.579894    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325434    0.409824   19.556309    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130177    2.291484   20.443562    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737448    6.960611   19.567420    ( 0.0000,  0.0000,  0.0000)
  71 O      4.059864    8.944113   19.580288    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325183    4.840703   19.550550    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354671    6.738572   20.646264    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874024    1.471946   14.183011    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154924    3.693271   14.193575    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443913    1.472478   14.195033    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731847    3.689397   14.194187    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008189    4.418976   16.317544    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725934    2.198574   16.316249    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442215    4.425773   16.269469    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151649    2.195745   16.300560    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446322    5.924761   14.193784    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730446    8.144359   14.198418    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009614    5.915439   14.198978    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291506    8.146765   14.191331    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293781    6.649379   16.287591    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005964    8.871380   16.325432    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726152    6.652279   16.317457    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009612    1.462521   14.200421    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292977    3.693913   14.190886    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864955    4.424628   16.295217    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294827    2.195665   16.288498    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875583    5.919632   14.191501    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158900    8.146098   14.183513    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438215    8.879117   16.282270    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155521    6.654934   16.289529    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865515    8.877940   16.263649    ( 0.0000,  0.0000,  0.0000)
 122 H      8.080792    1.721238   19.661496    ( 0.0000,  0.0000,  0.0000)
 123 H     15.005945    2.623667   18.577225    ( 0.0000,  0.0000,  0.0000)
 124 H     13.643761    2.421441   20.128597    ( 0.0000,  0.0000,  0.0000)
 125 H     10.528410    4.570533   19.722278    ( 0.0000,  0.0000,  0.0000)
 126 H     11.742794    4.463173   18.555601    ( 0.0000,  0.0000,  0.0000)
 127 H      8.614087    3.931138   19.846706    ( 0.0000,  0.0000,  0.0000)
 128 H     12.264382    1.506128   20.055869    ( 0.0000,  0.0000,  0.0000)
 129 H     12.139804    3.287754   20.013222    ( 0.0000,  0.0000,  0.0000)
 130 H      8.703026    5.545919   19.831302    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072631    7.073264   18.552924    ( 0.0000,  0.0000,  0.0000)
 132 H     13.842726    6.779952   20.060677    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720412    8.981378   19.637727    ( 0.0000,  0.0000,  0.0000)
 134 H     11.895666    8.902025   18.555358    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537738    8.406393   19.660119    ( 0.0000,  0.0000,  0.0000)
 136 H      9.105435    9.343861   18.523349    ( 0.0000,  0.0000,  0.0000)
 137 H     12.373965    5.852604   20.061956    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328859    7.552780   20.083373    ( 0.0000,  0.0000,  0.0000)
 139 O     15.140022    2.586828   19.583034    ( 0.0000,  0.0000,  0.0000)
 140 O     11.624459    4.464292   19.562290    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077366    0.369626   19.534935    ( 0.0000,  0.0000,  0.0000)
 142 O     12.649654    2.381275   20.434666    ( 0.0000,  0.0000,  0.0000)
 143 O     15.187178    7.010255   19.561775    ( 0.0000,  0.0000,  0.0000)
 144 O     11.744569    8.915811   19.561672    ( 0.0000,  0.0000,  0.0000)
 145 O      9.223252    4.702519   20.052102    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835229    6.704684   20.438517    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:22:01  -5.32   +inf  -537.187930    2             
iter:   2  06:22:59  -6.52  -4.06  -537.187661    2             
iter:   3  06:23:56  -6.84  -4.20  -537.187710    2             
iter:   4  06:24:53  -6.42  -4.24  -537.187611    2             
iter:   5  06:25:51  -6.85  -4.39  -537.187668    2             
iter:   6  06:26:48  -6.91  -4.50  -537.187589    2             
iter:   7  06:27:46  -7.20  -4.64  -537.187582    2             
iter:   8  06:28:43  -7.34  -4.70  -537.187581    2             
iter:   9  06:29:41  -7.87  -5.03  -537.187569    2             

Converged after 9 iterations.

Dipole moment: (91.396196, -17.181877, 0.953620) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.345483
Potential:     +923.476291
External:        +0.000000
XC:            -249.630729
Entropy (-ST):   -1.071701
Local:          +21.848202
--------------------------
Free energy:   -537.723420
Extrapolated:  -537.187569

Fermi level: -1.93727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02690    0.35509
  0   592     -2.01188    0.33917
  0   593     -1.91739    0.22524
  0   594     -1.90063    0.20471

  1   591     -2.08239    0.40509
  1   592     -2.01753    0.34527
  1   593     -1.99408    0.31917
  1   594     -1.98170    0.30464


No gap

Forces in eV/Ang:
  0 Cu   -0.00100   -0.00044    0.03528
  1 Cu    0.00143    0.00367    0.04556
  2 Cu    0.00213   -0.00014    0.04348
  3 Cu    0.00136    0.00108    0.04524
  4 Cu    0.00302   -0.00826   -0.05018
  5 Cu    0.00508   -0.00883   -0.03807
  6 Cu   -0.00089   -0.00725   -0.03166
  7 Cu   -0.00735   -0.01210   -0.03273
  8 Cu    0.00160    0.00018   -0.00331
  9 Cu    0.00280   -0.00167    0.00313
 10 Cu    0.00034    0.00157    0.00711
 11 Cu    0.00010   -0.00134    0.00613
 12 Cu   -0.00078    0.00018   -0.00465
 13 Cu   -0.00143    0.00264   -0.00168
 14 Cu    0.00242    0.00083   -0.00215
 15 Cu    0.00589    0.00154   -0.00422
 16 Cu   -0.00086    0.00069    0.04496
 17 Cu   -0.00167    0.00103    0.03556
 18 Cu    0.00252    0.00041    0.03659
 19 Cu    0.00047   -0.00051    0.03973
 20 Cu   -0.01237   -0.01579   -0.04718
 21 Cu   -0.01025   -0.00971   -0.03117
 22 Cu   -0.00400   -0.00207   -0.03235
 23 Cu    0.00203    0.00042    0.00014
 24 Cu    0.00006    0.00143    0.00147
 25 Cu   -0.00033   -0.00145   -0.00330
 26 Cu   -0.00162   -0.00026   -0.00530
 27 Cu    0.00236   -0.00160    0.00072
 28 Cu    0.00177   -0.00070    0.00283
 29 Cu    0.00179   -0.00310   -0.00103
 30 Cu    0.00127    0.00010    0.04431
 31 Cu   -0.00034    0.00177    0.03629
 32 Cu   -0.01030    0.00033   -0.06341
 33 Cu   -0.00857   -0.00704   -0.05523
 34 Cu   -0.00285    0.00004    0.00221
 35 Cu   -0.00111   -0.00039   -0.00063
 36 Cu    0.00172    0.00396   -0.00102
 37 Cu    0.00226    0.00202    0.00137
 38 Cu    0.00027    0.00153    0.04340
 39 Cu    0.00118    0.00219    0.04565
 40 Cu   -0.00925   -0.00518   -0.05337
 41 Cu    0.00267   -0.00881   -0.04209
 42 Cu    0.00508   -0.00731   -0.04188
 43 Cu   -0.00047    0.00053   -0.00102
 44 Cu    0.00095    0.00187   -0.00123
 45 Cu    0.00153    0.00167   -0.00433
 46 Cu    0.00187   -0.00292   -0.00216
 47 Cu    0.00052   -0.00268   -0.00286
 48 H    -0.02073    0.04298   -0.00121
 49 H    -0.00978   -0.01027    0.02880
 50 H    -0.04272    0.00166    0.01733
 51 H    -0.00210    0.01920    0.00157
 52 H    -0.00835    0.00924    0.02835
 53 H    -0.00574   -0.01324    0.00250
 54 H    -0.00001   -0.00002    0.01612
 55 H    -0.01007   -0.00235   -0.01027
 56 H    -0.00643   -0.00198   -0.00341
 57 H     0.02047   -0.03236    0.00788
 58 H     0.00489    0.01154    0.01459
 59 H     0.02866    0.00487   -0.00971
 60 H    -0.01515    0.00767   -0.00300
 61 H     0.00680    0.00100   -0.04389
 62 H     0.05714    0.08543   -0.01330
 63 H     0.00596    0.00179   -0.05524
 64 H     0.02369    0.03201    0.01721
 65 H     0.01593   -0.00748    0.01694
 66 O    -0.00831   -0.00743   -0.03370
 67 O     0.01859   -0.00670   -0.03101
 68 O    -0.06276   -0.09749    0.07289
 69 O     0.07672    0.01370   -0.01125
 70 O    -0.03973   -0.01864    0.00367
 71 O     0.01135    0.01526    0.04786
 72 O     0.01144    0.02401   -0.02037
 73 O    -0.04332   -0.01856   -0.02587
 74 Cu   -0.00030    0.00086    0.03872
 75 Cu    0.00106    0.00268    0.04556
 76 Cu    0.00189    0.00187    0.04253
 77 Cu    0.00042    0.00020    0.04320
 78 Cu   -0.00230   -0.00306   -0.03287
 79 Cu    0.01205   -0.00407   -0.05660
 80 Cu   -0.00366   -0.02209   -0.03840
 81 Cu   -0.00066   -0.01079   -0.02372
 82 Cu    0.00019    0.00108    0.00124
 83 Cu   -0.00028    0.00031    0.00106
 84 Cu    0.00108    0.00044    0.00198
 85 Cu    0.00124    0.00138    0.00246
 86 Cu   -0.00264    0.00310   -0.00186
 87 Cu   -0.00204    0.00140   -0.00068
 88 Cu    0.00060    0.00012   -0.00076
 89 Cu    0.00026   -0.00034   -0.00028
 90 Cu   -0.00116   -0.00035    0.04639
 91 Cu   -0.00066    0.00194    0.03816
 92 Cu    0.00169    0.00230    0.03821
 93 Cu    0.00065   -0.00084    0.04494
 94 Cu   -0.00814   -0.01842   -0.03305
 95 Cu   -0.00105   -0.01113   -0.02528
 96 Cu   -0.01052   -0.00474   -0.03826
 97 Cu    0.00067    0.00035   -0.00000
 98 Cu    0.00228   -0.00134   -0.00036
 99 Cu   -0.00093    0.00022    0.00100
100 Cu   -0.00039    0.00017   -0.00082
101 Cu   -0.00162   -0.00187   -0.00294
102 Cu   -0.00187   -0.00130   -0.00337
103 Cu    0.00008   -0.00174   -0.00106
104 Cu    0.00006   -0.00028    0.04486
105 Cu   -0.00113    0.00295    0.03752
106 Cu   -0.01092   -0.00331   -0.03617
107 Cu   -0.00519    0.00597   -0.05148
108 Cu   -0.00016    0.00139    0.00028
109 Cu   -0.00216    0.00033   -0.00136
110 Cu    0.00061    0.00013   -0.00466
111 Cu   -0.00306    0.00191   -0.00149
112 Cu    0.00147    0.00141    0.04137
113 Cu    0.00257    0.00019    0.04361
114 Cu   -0.00473   -0.01602   -0.05634
115 Cu    0.01169   -0.00817   -0.04823
116 Cu    0.00621   -0.00965   -0.03356
117 Cu   -0.00007   -0.00016   -0.00287
118 Cu    0.00023   -0.00154   -0.00270
119 Cu   -0.00177    0.00166    0.00488
120 Cu   -0.00177   -0.00084    0.00288
121 Cu    0.00256    0.00165    0.00774
122 H    -0.00677    0.00634   -0.00489
123 H     0.00183    0.00176    0.02537
124 H     0.01969   -0.00001   -0.00460
125 H    -0.01910   -0.00511    0.02550
126 H    -0.02285   -0.00934    0.01853
127 H     0.00469    0.01801    0.01236
128 H     0.00961   -0.01802   -0.00290
129 H    -0.00776    0.00319    0.00319
130 H    -0.00339    0.01454    0.00406
131 H    -0.00880    0.00397   -0.06479
132 H     0.00113   -0.01887   -0.00001
133 H    -0.02967   -0.00168    0.01079
134 H     0.00334    0.00163   -0.00647
135 H    -0.03347   -0.06423    0.00935
136 H    -0.00343   -0.00168   -0.00118
137 H    -0.00353   -0.01816   -0.00487
138 H     0.01505   -0.03440    0.02213
139 O     0.02490   -0.04930   -0.04599
140 O     0.01729    0.01559   -0.02675
141 O     0.03169    0.08428   -0.00713
142 O     0.00403    0.05916    0.00706
143 O    -0.00696    0.03807    0.05346
144 O     0.03025   -0.01177    0.00288
145 O    -0.00935   -0.01516   -0.01811
146 O    -0.03662    0.04466   -0.02428

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160143    1.468336   14.189254    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442599    3.690732   14.187693    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729647    1.472150   14.193898    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015727    3.692746   14.194259    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292211    4.421642   16.311019    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012493    2.200538   16.306651    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720911    4.424291   16.280043    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436184    2.194933   16.302535    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727514    5.923378   14.195554    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015340    8.144113   14.195225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293692    5.916912   14.193461    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581592    8.150690   14.183151    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579480    6.653294   16.257750    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291601    8.876537   16.301866    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008101    6.651459   16.306992    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297940    1.467367   14.192513    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583743    3.699441   14.194179    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152507    4.422825   16.279080    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583915    2.197365   16.276072    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159951    5.920999   14.188573    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441917    8.142179   14.189086    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720777    8.877457   16.277702    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435265    6.647464   16.305684    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151143    8.874840   16.281428    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299761    1.752553   19.694031    ( 0.0000,  0.0000,  0.0000)
  49 H      7.416170    2.653139   18.550947    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129154    2.362465   20.082343    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051211    4.546940   19.677493    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200501    4.491183   18.578340    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766419    4.005549   19.689979    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380034    4.878385   18.535721    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697161    1.420967   20.059309    ( 0.0000,  0.0000,  0.0000)
  56 H      4.620894    3.141250   20.070628    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357107    6.175858   19.666014    ( 0.0000,  0.0000,  0.0000)
  58 H      7.553339    6.914739   18.581511    ( 0.0000,  0.0000,  0.0000)
  59 H      6.794287    6.869869   20.002912    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052254    9.018692   19.663153    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207604    8.870428   18.585146    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788265    8.468034   19.702730    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356738    9.362417   18.544154    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890862    5.929921   20.284335    ( 0.0000,  0.0000,  0.0000)
  65 H      4.813484    7.505390   20.294139    ( 0.0000,  0.0000,  0.0000)
  66 O      7.512420    2.567627   19.557858    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056680    4.454336   19.579854    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325470    0.409838   19.556283    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130208    2.291633   20.443561    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737501    6.960650   19.567432    ( 0.0000,  0.0000,  0.0000)
  71 O      4.059883    8.944259   19.580261    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325191    4.840739   19.550550    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354652    6.738734   20.646269    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874028    1.471947   14.183017    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154934    3.693271   14.193583    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443923    1.472480   14.195048    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731849    3.689402   14.194207    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008186    4.418984   16.317568    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725938    2.198581   16.316273    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442227    4.425777   16.269489    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151662    2.195748   16.300569    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446327    5.924763   14.193796    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730448    8.144359   14.198431    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009610    5.915444   14.198993    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291507    8.146770   14.191333    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293781    6.649380   16.287596    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005966    8.871379   16.325445    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726159    6.652282   16.317482    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009614    1.462525   14.200428    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292974    3.693922   14.190894    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864967    4.424633   16.295202    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294826    2.195673   16.288509    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875589    5.919633   14.191496    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158906    8.146099   14.183521    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438224    8.879125   16.282299    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155530    6.654942   16.289548    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865525    8.877949   16.263666    ( 0.0000,  0.0000,  0.0000)
 122 H      8.080816    1.721246   19.661510    ( 0.0000,  0.0000,  0.0000)
 123 H     15.006067    2.623690   18.577195    ( 0.0000,  0.0000,  0.0000)
 124 H     13.643919    2.421268   20.128583    ( 0.0000,  0.0000,  0.0000)
 125 H     10.528901    4.570565   19.722303    ( 0.0000,  0.0000,  0.0000)
 126 H     11.743100    4.463255   18.555603    ( 0.0000,  0.0000,  0.0000)
 127 H      8.614190    3.931167   19.846809    ( 0.0000,  0.0000,  0.0000)
 128 H     12.264454    1.505950   20.055819    ( 0.0000,  0.0000,  0.0000)
 129 H     12.140080    3.287495   20.013309    ( 0.0000,  0.0000,  0.0000)
 130 H      8.703120    5.545936   19.831342    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072625    7.073288   18.552878    ( 0.0000,  0.0000,  0.0000)
 132 H     13.842773    6.780062   20.060723    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720397    8.981437   19.637727    ( 0.0000,  0.0000,  0.0000)
 134 H     11.895681    8.902058   18.555320    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537853    8.406398   19.660087    ( 0.0000,  0.0000,  0.0000)
 136 H      9.105531    9.343918   18.523322    ( 0.0000,  0.0000,  0.0000)
 137 H     12.374090    5.852677   20.061990    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328877    7.552866   20.083381    ( 0.0000,  0.0000,  0.0000)
 139 O     15.140115    2.586787   19.583061    ( 0.0000,  0.0000,  0.0000)
 140 O     11.624838    4.464353   19.562288    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077475    0.369651   19.534910    ( 0.0000,  0.0000,  0.0000)
 142 O     12.649722    2.381112   20.434677    ( 0.0000,  0.0000,  0.0000)
 143 O     15.187211    7.010250   19.561774    ( 0.0000,  0.0000,  0.0000)
 144 O     11.744590    8.915831   19.561634    ( 0.0000,  0.0000,  0.0000)
 145 O      9.223388    4.702544   20.052057    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835277    6.704793   20.438527    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:31:16  -6.25   +inf  -537.188043    2             
iter:   2  06:32:14  -6.28  -4.14  -537.187651    2             
iter:   3  06:33:11  -7.12  -4.25  -537.187599    2             
iter:   4  06:34:08  -7.47  -4.91  -537.187583    2             

Converged after 4 iterations.

Dipole moment: (91.405196, -17.207085, 0.952750) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.605946
Potential:     +923.710106
External:        +0.000000
XC:            -249.604074
Entropy (-ST):   -1.071666
Local:          +21.848165
--------------------------
Free energy:   -537.723416
Extrapolated:  -537.187583

Fermi level: -1.93743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02709    0.35512
  0   592     -2.01203    0.33915
  0   593     -1.91752    0.22519
  0   594     -1.90082    0.20474

  1   591     -2.08255    0.40509
  1   592     -2.01771    0.34529
  1   593     -1.99424    0.31917
  1   594     -1.98183    0.30461


No gap

Forces in eV/Ang:
  0 Cu   -0.00116   -0.00058    0.03576
  1 Cu    0.00157    0.00362    0.04615
  2 Cu    0.00203   -0.00006    0.04401
  3 Cu    0.00103    0.00082    0.04557
  4 Cu    0.00309   -0.00824   -0.04964
  5 Cu    0.00492   -0.00900   -0.03785
  6 Cu   -0.00059   -0.00717   -0.03141
  7 Cu   -0.00713   -0.01229   -0.03220
  8 Cu    0.00189   -0.00003   -0.00227
  9 Cu    0.00315   -0.00164    0.00451
 10 Cu    0.00058    0.00145    0.00850
 11 Cu   -0.00003   -0.00141    0.00745
 12 Cu   -0.00230    0.00036   -0.00290
 13 Cu   -0.00268    0.00206    0.00152
 14 Cu    0.00228    0.00140    0.00210
 15 Cu    0.00621    0.00092   -0.00003
 16 Cu   -0.00045    0.00105    0.04561
 17 Cu   -0.00160    0.00094    0.03600
 18 Cu    0.00262    0.00060    0.03717
 19 Cu    0.00073   -0.00044    0.04032
 20 Cu   -0.01205   -0.01593   -0.04695
 21 Cu   -0.00998   -0.00954   -0.03100
 22 Cu   -0.00386   -0.00190   -0.03253
 23 Cu    0.00211    0.00043    0.00157
 24 Cu   -0.00012    0.00142    0.00282
 25 Cu   -0.00072   -0.00139   -0.00267
 26 Cu   -0.00185   -0.00013   -0.00527
 27 Cu    0.00076   -0.00150    0.00134
 28 Cu   -0.00038   -0.00091    0.00449
 29 Cu    0.00052   -0.00295    0.00181
 30 Cu    0.00155   -0.00022    0.04479
 31 Cu   -0.00002    0.00180    0.03693
 32 Cu   -0.01005    0.00012   -0.06298
 33 Cu   -0.00868   -0.00717   -0.05495
 34 Cu   -0.00304   -0.00003    0.00296
 35 Cu   -0.00160   -0.00060   -0.00068
 36 Cu    0.00290    0.00418    0.00205
 37 Cu    0.00052    0.00223    0.00221
 38 Cu    0.00029    0.00135    0.04376
 39 Cu    0.00116    0.00241    0.04619
 40 Cu   -0.00926   -0.00502   -0.05316
 41 Cu    0.00274   -0.00889   -0.04180
 42 Cu    0.00513   -0.00713   -0.04156
 43 Cu   -0.00019    0.00058   -0.00007
 44 Cu    0.00126    0.00182    0.00032
 45 Cu    0.00122    0.00197    0.00010
 46 Cu    0.00236   -0.00241    0.00176
 47 Cu    0.00183   -0.00300    0.00069
 48 H    -0.01985    0.04279   -0.00081
 49 H    -0.01012   -0.01056    0.02863
 50 H    -0.04280    0.00141    0.01695
 51 H    -0.00181    0.01932    0.00126
 52 H    -0.00853    0.00943    0.02834
 53 H    -0.00558   -0.01326    0.00254
 54 H     0.00035   -0.00010    0.01633
 55 H    -0.01034   -0.00345   -0.01118
 56 H    -0.00626   -0.00213   -0.00344
 57 H     0.02102   -0.03300    0.00832
 58 H     0.00427    0.01215    0.01440
 59 H     0.02825    0.00502   -0.00973
 60 H    -0.01451    0.00885   -0.00351
 61 H     0.00677    0.00188   -0.04386
 62 H     0.05790    0.08623   -0.01314
 63 H     0.00674    0.00236   -0.05529
 64 H     0.02321    0.03074    0.01670
 65 H     0.01620   -0.00900    0.01714
 66 O    -0.00613   -0.00796   -0.03665
 67 O     0.01962    0.00341   -0.03249
 68 O    -0.05666   -0.09890    0.07359
 69 O     0.08053    0.01345   -0.01399
 70 O    -0.03816   -0.01131    0.00106
 71 O     0.01399    0.04546    0.04483
 72 O     0.01297    0.02251   -0.01957
 73 O    -0.04345   -0.02203   -0.02993
 74 Cu   -0.00051    0.00113    0.03899
 75 Cu    0.00100    0.00268    0.04587
 76 Cu    0.00178    0.00173    0.04290
 77 Cu    0.00023    0.00030    0.04366
 78 Cu   -0.00253   -0.00313   -0.03276
 79 Cu    0.01186   -0.00410   -0.05614
 80 Cu   -0.00371   -0.02227   -0.03825
 81 Cu   -0.00069   -0.01078   -0.02339
 82 Cu   -0.00015    0.00089    0.00070
 83 Cu   -0.00050    0.00021    0.00032
 84 Cu    0.00093    0.00014    0.00110
 85 Cu    0.00143    0.00134    0.00178
 86 Cu   -0.00080    0.00336   -0.00110
 87 Cu   -0.00044    0.00091   -0.00137
 88 Cu    0.00117    0.00053   -0.00317
 89 Cu   -0.00090   -0.00060   -0.00197
 90 Cu   -0.00111   -0.00066    0.04672
 91 Cu   -0.00034    0.00217    0.03867
 92 Cu    0.00123    0.00214    0.03854
 93 Cu    0.00058   -0.00073    0.04530
 94 Cu   -0.00803   -0.01820   -0.03251
 95 Cu   -0.00122   -0.01109   -0.02475
 96 Cu   -0.01050   -0.00463   -0.03791
 97 Cu    0.00070    0.00085   -0.00076
 98 Cu    0.00227   -0.00152   -0.00060
 99 Cu   -0.00088    0.00052    0.00100
100 Cu   -0.00033    0.00011   -0.00007
101 Cu    0.00053   -0.00125   -0.00154
102 Cu    0.00023   -0.00137   -0.00279
103 Cu    0.00129   -0.00159   -0.00120
104 Cu    0.00036    0.00003    0.04530
105 Cu   -0.00105    0.00265    0.03784
106 Cu   -0.01095   -0.00341   -0.03615
107 Cu   -0.00513    0.00597   -0.05154
108 Cu   -0.00004    0.00113    0.00036
109 Cu   -0.00191    0.00040   -0.00083
110 Cu   -0.00121    0.00027   -0.00657
111 Cu   -0.00086    0.00123   -0.00067
112 Cu    0.00132    0.00156    0.04186
113 Cu    0.00200    0.00013    0.04393
114 Cu   -0.00487   -0.01604   -0.05608
115 Cu    0.01141   -0.00805   -0.04749
116 Cu    0.00592   -0.00958   -0.03345
117 Cu   -0.00022    0.00018   -0.00340
118 Cu    0.00021   -0.00151   -0.00351
119 Cu   -0.00121    0.00145    0.00349
120 Cu   -0.00278   -0.00081    0.00144
121 Cu    0.00112    0.00139    0.00669
122 H    -0.00705    0.00664   -0.00518
123 H     0.00242    0.00193    0.02650
124 H     0.01743    0.00150   -0.00383
125 H    -0.01705   -0.00463    0.02557
126 H    -0.02265   -0.00838    0.01868
127 H     0.00371    0.01742    0.01250
128 H     0.00828   -0.01720   -0.00292
129 H    -0.00713    0.00203    0.00435
130 H    -0.00392    0.01444    0.00449
131 H    -0.00835    0.00366   -0.06369
132 H     0.00115   -0.01947    0.00007
133 H    -0.03010   -0.00133    0.01096
134 H     0.00389    0.00187   -0.00682
135 H    -0.03374   -0.06473    0.00953
136 H    -0.00332   -0.00187   -0.00111
137 H    -0.00410   -0.01977   -0.00539
138 H     0.01549   -0.03475    0.02217
139 O     0.03262   -0.04498   -0.04445
140 O     0.00857    0.03750   -0.01976
141 O     0.04109    0.08127   -0.00509
142 O    -0.00547    0.07530    0.00408
143 O    -0.00553    0.03890    0.05743
144 O     0.03553   -0.00599    0.00588
145 O    -0.02145   -0.01547   -0.00719
146 O    -0.03399    0.04238   -0.02286

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160301    1.468451   14.189168    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443004    3.690803   14.188208    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729905    1.472273   14.194720    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015861    3.692777   14.194943    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292253    4.421801   16.311180    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012499    2.200679   16.307265    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721255    4.424610   16.280750    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436756    2.195006   16.302994    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727865    5.923550   14.195961    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015656    8.144166   14.195832    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293709    5.916880   14.193297    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581661    8.150895   14.182845    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579601    6.653251   16.257494    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291591    8.876530   16.302899    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008353    6.651537   16.307833    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297889    1.467222   14.192820    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583644    3.699420   14.193996    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152915    4.422983   16.279511    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583840    2.197540   16.276293    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160127    5.921096   14.188544    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442150    8.142290   14.189237    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721115    8.877747   16.278214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435957    6.647587   16.306190    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151610    8.875168   16.281970    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301088    1.753372   19.692836    ( 0.0000,  0.0000,  0.0000)
  49 H      7.414077    2.652239   18.550597    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129174    2.364091   20.083464    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052615    4.552082   19.677950    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200617    4.496033   18.579225    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767518    4.005826   19.690280    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380298    4.878766   18.535958    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697702    1.423803   20.059853    ( 0.0000,  0.0000,  0.0000)
  56 H      4.622165    3.143327   20.072206    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357257    6.175293   19.666387    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554172    6.917695   18.581952    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796536    6.871446   20.003866    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052910    9.021511   19.663130    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209096    8.874233   18.585017    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790728    8.469640   19.703284    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357924    9.361564   18.543397    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890850    5.932019   20.284065    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815182    7.508274   20.295528    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511737    2.567954   19.556939    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057267    4.457190   19.579713    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325463    0.407559   19.557210    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131780    2.293014   20.443842    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738190    6.961631   19.567946    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061035    8.951167   19.581102    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325570    4.841381   19.550188    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354253    6.740397   20.645808    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874163    1.471942   14.183122    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154884    3.693277   14.193370    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443961    1.472458   14.195056    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732017    3.689570   14.194082    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008392    4.419167   16.317637    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726276    2.198921   16.316368    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442235    4.425828   16.269032    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151706    2.195831   16.300438    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446262    5.925047   14.193787    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730523    8.144302   14.198303    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009531    5.915607   14.198964    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291514    8.146879   14.191252    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294032    6.649410   16.287785    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006157    8.871772   16.325117    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726243    6.652318   16.317294    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009633    1.462733   14.200503    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292965    3.694016   14.190912    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864837    4.424628   16.294807    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294975    2.195874   16.288361    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875738    5.919849   14.191258    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158792    8.146110   14.183400    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438298    8.879373   16.282409    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155291    6.654928   16.289542    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865577    8.878094   16.264501    ( 0.0000,  0.0000,  0.0000)
 122 H      8.081069    1.721844   19.660991    ( 0.0000,  0.0000,  0.0000)
 123 H     15.007289    2.623050   18.577292    ( 0.0000,  0.0000,  0.0000)
 124 H     13.647727    2.421162   20.128250    ( 0.0000,  0.0000,  0.0000)
 125 H     10.532005    4.570666   19.723519    ( 0.0000,  0.0000,  0.0000)
 126 H     11.742992    4.463360   18.555660    ( 0.0000,  0.0000,  0.0000)
 127 H      8.613655    3.932464   19.848898    ( 0.0000,  0.0000,  0.0000)
 128 H     12.268461    1.505439   20.056629    ( 0.0000,  0.0000,  0.0000)
 129 H     12.143123    3.285962   20.013654    ( 0.0000,  0.0000,  0.0000)
 130 H      8.704264    5.546977   19.834832    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072793    7.073324   18.552424    ( 0.0000,  0.0000,  0.0000)
 132 H     13.843339    6.779824   20.060783    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721142    8.982451   19.638123    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896368    8.902478   18.555465    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538820    8.405691   19.660594    ( 0.0000,  0.0000,  0.0000)
 136 H      9.106454    9.345034   18.523839    ( 0.0000,  0.0000,  0.0000)
 137 H     12.374297    5.852337   20.061347    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329698    7.552313   20.083948    ( 0.0000,  0.0000,  0.0000)
 139 O     15.141559    2.585649   19.580827    ( 0.0000,  0.0000,  0.0000)
 140 O     11.627031    4.467524   19.562400    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077642    0.372130   19.535650    ( 0.0000,  0.0000,  0.0000)
 142 O     12.654854    2.382155   20.435087    ( 0.0000,  0.0000,  0.0000)
 143 O     15.187344    7.011226   19.562302    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745534    8.916962   19.561879    ( 0.0000,  0.0000,  0.0000)
 145 O      9.224449    4.702691   20.050925    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835344    6.705827   20.438440    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:35:44  -4.59   +inf  -537.191812    3             
iter:   2  06:36:41  -5.50  -3.63  -537.190000    3             
iter:   3  06:37:39  -6.00  -3.71  -537.189684    3             
iter:   4  06:38:36  -5.82  -3.85  -537.189000    3             
iter:   5  06:39:33  -5.99  -4.03  -537.188546    2             
iter:   6  06:40:31  -6.44  -4.18  -537.188515    2             
iter:   7  06:41:28  -6.46  -4.35  -537.188648    2             
iter:   8  06:42:25  -7.18  -4.45  -537.188631    2             
iter:   9  06:43:23  -7.00  -4.56  -537.188551    2             
iter:  10  06:44:20  -8.00  -4.83  -537.188546    2             

Converged after 10 iterations.

Dipole moment: (91.472968, -18.041957, 0.956745) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.185990
Potential:     +923.369658
External:        +0.000000
XC:            -249.699395
Entropy (-ST):   -1.071667
Local:          +21.863014
--------------------------
Free energy:   -537.724379
Extrapolated:  -537.188546

Fermi level: -1.93593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02558    0.35511
  0   592     -2.01060    0.33923
  0   593     -1.91603    0.22521
  0   594     -1.89926    0.20466

  1   591     -2.08109    0.40512
  1   592     -2.01618    0.34526
  1   593     -1.99279    0.31921
  1   594     -1.98036    0.30464


No gap

Forces in eV/Ang:
  0 Cu   -0.00112   -0.00057    0.03627
  1 Cu    0.00182    0.00367    0.04665
  2 Cu    0.00161   -0.00011    0.04383
  3 Cu    0.00090    0.00095    0.04606
  4 Cu    0.00341   -0.00850   -0.04682
  5 Cu    0.00624   -0.00857   -0.03601
  6 Cu   -0.00160   -0.00763   -0.02993
  7 Cu   -0.00785   -0.01208   -0.02972
  8 Cu    0.00229   -0.00016   -0.00155
  9 Cu    0.00102   -0.00113    0.00139
 10 Cu   -0.00025    0.00054    0.00211
 11 Cu   -0.00039   -0.00179    0.00287
 12 Cu   -0.00066    0.00037   -0.00242
 13 Cu    0.00065    0.00319   -0.00013
 14 Cu    0.00096   -0.00015   -0.00040
 15 Cu    0.00071    0.00247    0.00076
 16 Cu   -0.00009    0.00090    0.04552
 17 Cu   -0.00105    0.00098    0.03536
 18 Cu    0.00261    0.00053    0.03772
 19 Cu    0.00089   -0.00047    0.04056
 20 Cu   -0.01296   -0.01548   -0.04647
 21 Cu   -0.01082   -0.01035   -0.02951
 22 Cu   -0.00389   -0.00222   -0.03305
 23 Cu    0.00062    0.00009   -0.00099
 24 Cu   -0.00097    0.00126   -0.00034
 25 Cu   -0.00014   -0.00033   -0.00132
 26 Cu   -0.00175    0.00003   -0.00036
 27 Cu    0.00066   -0.00080    0.00332
 28 Cu    0.00291   -0.00062    0.00134
 29 Cu    0.00206   -0.00314    0.00032
 30 Cu    0.00197   -0.00009    0.04494
 31 Cu    0.00048    0.00177    0.03659
 32 Cu   -0.01029    0.00106   -0.06262
 33 Cu   -0.00767   -0.00639   -0.05362
 34 Cu   -0.00170    0.00049    0.00246
 35 Cu   -0.00066   -0.00107    0.00107
 36 Cu    0.00076    0.00266    0.00028
 37 Cu    0.00140    0.00138   -0.00092
 38 Cu   -0.00011    0.00140    0.04387
 39 Cu    0.00091    0.00238    0.04647
 40 Cu   -0.00876   -0.00500   -0.05241
 41 Cu    0.00320   -0.00866   -0.03963
 42 Cu    0.00576   -0.00754   -0.03942
 43 Cu   -0.00006    0.00057    0.00102
 44 Cu    0.00061    0.00144   -0.00055
 45 Cu    0.00061   -0.00089    0.00158
 46 Cu   -0.00082   -0.00266   -0.00069
 47 Cu   -0.00128   -0.00219    0.00028
 48 H     0.00451    0.00298    0.00106
 49 H    -0.01020   -0.00743    0.01409
 50 H    -0.00747    0.00064    0.00187
 51 H    -0.01743    0.01616    0.00440
 52 H    -0.00056    0.00870   -0.00489
 53 H    -0.00271   -0.00878   -0.00083
 54 H     0.00063    0.00092   -0.00541
 55 H    -0.02228   -0.03041   -0.02520
 56 H     0.00237   -0.01370   -0.00053
 57 H    -0.00131    0.00028    0.00360
 58 H     0.00189    0.01016    0.01233
 59 H     0.00070    0.00356   -0.00289
 60 H    -0.00909    0.01141   -0.00080
 61 H     0.00292    0.00758   -0.00129
 62 H    -0.02655   -0.04775    0.00785
 63 H     0.00278   -0.00643    0.00515
 64 H     0.00842    0.02014    0.00505
 65 H    -0.00321    0.00704    0.00455
 66 O     0.00829   -0.01049   -0.01279
 67 O     0.02683   -0.02803    0.00471
 68 O     0.04246    0.06982   -0.02020
 69 O     0.03103    0.07141    0.01784
 70 O    -0.00225   -0.01120   -0.00375
 71 O     0.00570   -0.02433   -0.00462
 72 O     0.00315    0.02023    0.00671
 73 O    -0.00652   -0.01519    0.00066
 74 Cu   -0.00055    0.00110    0.03803
 75 Cu    0.00074    0.00268    0.04491
 76 Cu    0.00223    0.00186    0.04219
 77 Cu    0.00046    0.00026    0.04262
 78 Cu   -0.00244   -0.00325   -0.03306
 79 Cu    0.01192   -0.00378   -0.05648
 80 Cu   -0.00359   -0.02211   -0.03869
 81 Cu   -0.00078   -0.01061   -0.02368
 82 Cu   -0.00135    0.00046    0.00246
 83 Cu    0.00014    0.00032    0.00204
 84 Cu    0.00110    0.00037    0.00236
 85 Cu   -0.00004    0.00108    0.00305
 86 Cu   -0.00121    0.00182    0.00034
 87 Cu   -0.00156    0.00095    0.00143
 88 Cu    0.00137   -0.00041    0.00100
 89 Cu    0.00069    0.00072    0.00040
 90 Cu   -0.00160   -0.00062    0.04601
 91 Cu   -0.00087    0.00215    0.03819
 92 Cu    0.00128    0.00216    0.03756
 93 Cu    0.00026   -0.00083    0.04436
 94 Cu   -0.00794   -0.01836   -0.03326
 95 Cu   -0.00128   -0.01095   -0.02524
 96 Cu   -0.01023   -0.00456   -0.03748
 97 Cu    0.00083   -0.00067    0.00030
 98 Cu    0.00113    0.00007    0.00131
 99 Cu    0.00077    0.00001    0.00183
100 Cu    0.00159   -0.00018    0.00173
101 Cu   -0.00007   -0.00059    0.00034
102 Cu   -0.00031   -0.00164    0.00004
103 Cu    0.00048   -0.00049    0.00070
104 Cu   -0.00012    0.00001    0.04450
105 Cu   -0.00160    0.00276    0.03742
106 Cu   -0.01085   -0.00322   -0.03602
107 Cu   -0.00526    0.00552   -0.05182
108 Cu   -0.00025    0.00035    0.00006
109 Cu    0.00021    0.00149   -0.00009
110 Cu    0.00044    0.00057   -0.00300
111 Cu   -0.00028    0.00101   -0.00286
112 Cu    0.00182    0.00150    0.04095
113 Cu    0.00237    0.00011    0.04291
114 Cu   -0.00465   -0.01573   -0.05726
115 Cu    0.01145   -0.00790   -0.04836
116 Cu    0.00637   -0.00975   -0.03427
117 Cu   -0.00127   -0.00109   -0.00160
118 Cu    0.00071    0.00004    0.00018
119 Cu   -0.00053    0.00039    0.00536
120 Cu   -0.00077   -0.00005    0.00304
121 Cu    0.00058    0.00062    0.00541
122 H    -0.01275    0.01423   -0.00730
123 H    -0.00619    0.00289   -0.04942
124 H     0.05284    0.01259   -0.01822
125 H    -0.02129    0.00316    0.01940
126 H    -0.02218   -0.00338    0.00943
127 H    -0.00704    0.00314    0.00201
128 H     0.02046    0.01423    0.01207
129 H     0.01157    0.00415    0.01076
130 H    -0.00465    0.01447   -0.00327
131 H    -0.00558    0.00320   -0.03184
132 H     0.00139   -0.00923   -0.00091
133 H    -0.02100    0.00404    0.01031
134 H     0.00312    0.00384   -0.00381
135 H    -0.00443   -0.00618    0.00410
136 H    -0.00349    0.00108    0.00354
137 H     0.00177    0.00306    0.00281
138 H     0.00143   -0.00709    0.00884
139 O     0.02037   -0.00233    0.04034
140 O     0.01437   -0.01710   -0.01438
141 O     0.00361    0.00909   -0.00573
142 O    -0.09363    0.01836   -0.00606
143 O     0.00275   -0.01612    0.02250
144 O     0.02044   -0.00123    0.00291
145 O    -0.00546   -0.00597   -0.00222
146 O    -0.01854   -0.02187   -0.01653

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160627    1.468639   14.189201    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443576    3.690860   14.189055    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730279    1.472522   14.196030    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016079    3.692758   14.196359    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292307    4.422204   16.311866    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012490    2.201236   16.308432    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721772    4.425113   16.281858    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437448    2.195341   16.303742    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728418    5.923817   14.196654    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016093    8.144381   14.196724    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293843    5.916863   14.193437    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581598    8.151209   14.182688    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579784    6.653164   16.258009    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291666    8.876554   16.304744    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008788    6.651664   16.309275    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297699    1.467176   14.193735    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583388    3.699404   14.194115    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153258    4.423518   16.280081    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583778    2.197979   16.276808    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160217    5.921286   14.188807    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442484    8.142608   14.189618    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721521    8.878188   16.279172    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436513    6.647772   16.306970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151865    8.875374   16.282898    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300600    1.754889   19.692885    ( 0.0000,  0.0000,  0.0000)
  49 H      7.410984    2.650711   18.550285    ( 0.0000,  0.0000,  0.0000)
  50 H      6.127854    2.363673   20.083320    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054143    4.557467   19.678841    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201028    4.499577   18.579042    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768508    4.006906   19.689939    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381104    4.878885   18.534771    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696897    1.421930   20.058168    ( 0.0000,  0.0000,  0.0000)
  56 H      4.622650    3.141510   20.073300    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357305    6.174510   19.667259    ( 0.0000,  0.0000,  0.0000)
  58 H      7.555707    6.918168   18.582426    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800169    6.870475   20.004923    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052481    9.019165   19.663464    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210406    8.869229   18.585847    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791267    8.469463   19.703936    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358609    9.362167   18.543511    ( 0.0000,  0.0000,  0.0000)
  64 H      4.892329    5.931195   20.285001    ( 0.0000,  0.0000,  0.0000)
  65 H      4.817200    7.507364   20.298145    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511758    2.565957   19.555334    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058142    4.454887   19.581201    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327277    0.409001   19.557923    ( 0.0000,  0.0000,  0.0000)
  69 O      5.135280    2.295933   20.443945    ( 0.0000,  0.0000,  0.0000)
  70 O      7.740346    6.959204   19.568581    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062318    8.949784   19.582062    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325092    4.841741   19.551442    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354730    6.738829   20.646009    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874125    1.472097   14.183750    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154712    3.693322   14.193418    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443881    1.472487   14.195553    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731957    3.689951   14.194483    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008228    4.419640   16.317916    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726309    2.199541   16.316965    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.441926    4.425929   16.268970    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151620    2.196134   16.300861    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445979    5.925379   14.194164    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730391    8.144220   14.198381    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009188    5.915811   14.199386    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291432    8.146995   14.191456    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294115    6.649520   16.288182    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006173    8.872100   16.325048    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726191    6.652383   16.317636    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009411    1.463045   14.200709    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292772    3.694288   14.191117    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864482    4.424661   16.293979    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294863    2.196146   16.288282    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875764    5.920115   14.191010    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158516    8.146058   14.183593    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438149    8.879761   16.283267    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154660    6.654777   16.290682    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865539    8.878404   16.266364    ( 0.0000,  0.0000,  0.0000)
 122 H      8.079018    1.723556   19.659103    ( 0.0000,  0.0000,  0.0000)
 123 H     15.004762    2.622416   18.574635    ( 0.0000,  0.0000,  0.0000)
 124 H     13.647159    2.424939   20.128654    ( 0.0000,  0.0000,  0.0000)
 125 H     10.522501    4.568999   19.729049    ( 0.0000,  0.0000,  0.0000)
 126 H     11.731539    4.461279   18.555973    ( 0.0000,  0.0000,  0.0000)
 127 H      8.610180    3.931095   19.853150    ( 0.0000,  0.0000,  0.0000)
 128 H     12.269152    1.509181   20.058563    ( 0.0000,  0.0000,  0.0000)
 129 H     12.137951    3.291394   20.012398    ( 0.0000,  0.0000,  0.0000)
 130 H      8.703438    5.547559   19.840896    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072336    7.073219   18.550916    ( 0.0000,  0.0000,  0.0000)
 132 H     13.843058    6.776338   20.060234    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720511    8.981993   19.638943    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897535    8.902091   18.555127    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538622    8.403067   19.660717    ( 0.0000,  0.0000,  0.0000)
 136 H      9.105981    9.344973   18.525027    ( 0.0000,  0.0000,  0.0000)
 137 H     12.372244    5.850651   20.060495    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329717    7.549890   20.084764    ( 0.0000,  0.0000,  0.0000)
 139 O     15.141340    2.586208   19.581533    ( 0.0000,  0.0000,  0.0000)
 140 O     11.621144    4.467443   19.562124    ( 0.0000,  0.0000,  0.0000)
 141 O      9.076145    0.374394   19.534289    ( 0.0000,  0.0000,  0.0000)
 142 O     12.648366    2.388833   20.434296    ( 0.0000,  0.0000,  0.0000)
 143 O     15.186986    7.010431   19.563333    ( 0.0000,  0.0000,  0.0000)
 144 O     11.746883    8.917035   19.562714    ( 0.0000,  0.0000,  0.0000)
 145 O      9.223019    4.700214   20.052646    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834924    6.702610   20.436302    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:45:56  -4.18   +inf  -537.194848    3             
iter:   2  06:46:53  -5.24  -3.41  -537.190010    3             
iter:   3  06:47:50  -5.70  -3.63  -537.188847    3             
iter:   4  06:48:48  -5.48  -3.78  -537.188324    3             
iter:   5  06:49:45  -5.75  -3.84  -537.187789    3             
iter:   6  06:50:42  -6.17  -3.87  -537.187589    2             
iter:   7  06:51:39  -6.50  -4.07  -537.187443    2             
iter:   8  06:52:37  -6.24  -4.20  -537.187473    3             
iter:   9  06:53:34  -6.83  -4.39  -537.187409    2             
iter:  10  06:54:31  -7.03  -4.57  -537.187413    2             
iter:  11  06:55:28  -7.55  -4.65  -537.187418    2             

Converged after 11 iterations.

Dipole moment: (91.470087, -17.735930, 0.956270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.668566
Potential:     +923.757002
External:        +0.000000
XC:            -249.578810
Entropy (-ST):   -1.071734
Local:          +21.838823
--------------------------
Free energy:   -537.723285
Extrapolated:  -537.187418

Fermi level: -1.93626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02587    0.35508
  0   592     -2.01100    0.33931
  0   593     -1.91647    0.22534
  0   594     -1.89934    0.20437

  1   591     -2.08149    0.40518
  1   592     -2.01644    0.34518
  1   593     -1.99283    0.31889
  1   594     -1.98089    0.30489


No gap

Forces in eV/Ang:
  0 Cu   -0.00173   -0.00033    0.03624
  1 Cu    0.00098    0.00400    0.04720
  2 Cu    0.00145    0.00005    0.04323
  3 Cu    0.00058    0.00131    0.04588
  4 Cu    0.00394   -0.00831   -0.04264
  5 Cu    0.00746   -0.00766   -0.03363
  6 Cu   -0.00315   -0.00772   -0.02666
  7 Cu   -0.00838   -0.01144   -0.02590
  8 Cu    0.00079   -0.00006    0.00308
  9 Cu   -0.00232    0.00044   -0.00004
 10 Cu   -0.00228   -0.00068   -0.00332
 11 Cu   -0.00232   -0.00075   -0.00469
 12 Cu    0.00144    0.00006   -0.00332
 13 Cu    0.00418   -0.00080   -0.00167
 14 Cu   -0.00141    0.00191   -0.00157
 15 Cu   -0.00370    0.00117   -0.00547
 16 Cu   -0.00081    0.00071    0.04590
 17 Cu   -0.00132    0.00062    0.03565
 18 Cu    0.00189    0.00030    0.03793
 19 Cu    0.00007   -0.00076    0.04076
 20 Cu   -0.01414   -0.01546   -0.04440
 21 Cu   -0.01151   -0.01169   -0.02644
 22 Cu   -0.00455   -0.00279   -0.03238
 23 Cu   -0.00219   -0.00028   -0.00210
 24 Cu   -0.00296   -0.00009   -0.00147
 25 Cu   -0.00083    0.00124   -0.00089
 26 Cu   -0.00084   -0.00049    0.00512
 27 Cu    0.00104    0.00350    0.00163
 28 Cu    0.00562   -0.00025   -0.00189
 29 Cu    0.00125   -0.00119   -0.00341
 30 Cu    0.00116    0.00011    0.04539
 31 Cu    0.00021    0.00216    0.03706
 32 Cu   -0.01081    0.00253   -0.05976
 33 Cu   -0.00673   -0.00534   -0.05142
 34 Cu   -0.00088   -0.00009   -0.00066
 35 Cu   -0.00030   -0.00072   -0.00129
 36 Cu   -0.00044    0.00312   -0.00227
 37 Cu    0.00286   -0.00139   -0.00348
 38 Cu   -0.00024    0.00126    0.04348
 39 Cu    0.00045    0.00201    0.04614
 40 Cu   -0.00812   -0.00495   -0.05081
 41 Cu    0.00369   -0.00886   -0.03658
 42 Cu    0.00639   -0.00805   -0.03642
 43 Cu    0.00128    0.00026    0.00301
 44 Cu   -0.00060    0.00022    0.00222
 45 Cu   -0.00028   -0.00330   -0.00084
 46 Cu   -0.00296   -0.00084   -0.00404
 47 Cu   -0.00088   -0.00414   -0.00560
 48 H     0.01600   -0.02240    0.00764
 49 H    -0.00541   -0.00480   -0.01383
 50 H     0.07261    0.01732   -0.02839
 51 H    -0.01537   -0.00092    0.01158
 52 H    -0.00402   -0.00414    0.05813
 53 H    -0.03269   -0.05320    0.01095
 54 H    -0.00388   -0.00043    0.07514
 55 H     0.04423    0.07929    0.03504
 56 H    -0.00920    0.04159   -0.02308
 57 H    -0.00266    0.00387   -0.00068
 58 H     0.00231    0.00173    0.01060
 59 H    -0.03209   -0.00117    0.00667
 60 H     0.03368    0.01285   -0.00185
 61 H     0.00324    0.00763    0.00827
 62 H     0.00662    0.00991   -0.00004
 63 H     0.00233   -0.00293    0.02118
 64 H    -0.01974   -0.02039   -0.01551
 65 H    -0.02991    0.02587   -0.01139
 66 O    -0.05872    0.12662    0.00561
 67 O     0.01165    0.02633   -0.07980
 68 O    -0.00593   -0.01972   -0.02752
 69 O    -0.15076   -0.17698    0.01109
 70 O     0.02437    0.01385   -0.00832
 71 O    -0.03352    0.02039   -0.00328
 72 O     0.04902    0.07174   -0.09838
 73 O     0.05652    0.00010    0.03898
 74 Cu    0.00035    0.00131    0.03793
 75 Cu    0.00141    0.00294    0.04456
 76 Cu    0.00248    0.00214    0.04257
 77 Cu    0.00114    0.00065    0.04292
 78 Cu   -0.00190   -0.00339   -0.03152
 79 Cu    0.01184   -0.00306   -0.05381
 80 Cu   -0.00364   -0.02168   -0.03792
 81 Cu   -0.00090   -0.01003   -0.02252
 82 Cu   -0.00125   -0.00175    0.00156
 83 Cu    0.00135    0.00004    0.00062
 84 Cu    0.00194   -0.00008    0.00239
 85 Cu    0.00023   -0.00060    0.00228
 86 Cu    0.00028    0.00262   -0.00227
 87 Cu   -0.00367   -0.00138   -0.00218
 88 Cu    0.00036    0.00146   -0.00200
 89 Cu    0.00013    0.00019   -0.00089
 90 Cu   -0.00121   -0.00072    0.04547
 91 Cu   -0.00077    0.00183    0.03750
 92 Cu    0.00209    0.00204    0.03746
 93 Cu    0.00103   -0.00119    0.04396
 94 Cu   -0.00764   -0.01860   -0.03257
 95 Cu   -0.00122   -0.01115   -0.02441
 96 Cu   -0.01002   -0.00454   -0.03624
 97 Cu    0.00122   -0.00099    0.00092
 98 Cu    0.00101    0.00238    0.00459
 99 Cu    0.00380   -0.00002    0.00256
100 Cu    0.00389    0.00083    0.00467
101 Cu    0.00011    0.00162   -0.00105
102 Cu   -0.00068   -0.00466   -0.00215
103 Cu   -0.00098    0.00126   -0.00169
104 Cu    0.00029    0.00013    0.04383
105 Cu   -0.00150    0.00307    0.03686
106 Cu   -0.01065   -0.00264   -0.03488
107 Cu   -0.00552    0.00510   -0.05025
108 Cu    0.00174   -0.00073    0.00112
109 Cu    0.00396    0.00118    0.00157
110 Cu    0.00322    0.00060    0.00110
111 Cu    0.00198    0.00220    0.00069
112 Cu    0.00211    0.00135    0.04123
113 Cu    0.00309   -0.00027    0.04288
114 Cu   -0.00464   -0.01528   -0.05651
115 Cu    0.01142   -0.00788   -0.04751
116 Cu    0.00702   -0.01013   -0.03380
117 Cu   -0.00214   -0.00071    0.00005
118 Cu    0.00125    0.00202    0.00473
119 Cu   -0.00181   -0.00223    0.00256
120 Cu    0.00228    0.00236   -0.00012
121 Cu   -0.00021   -0.00124   -0.00635
122 H     0.05889   -0.09219    0.00268
123 H     0.00866   -0.00181    0.06665
124 H    -0.08533    0.03034    0.02545
125 H     0.00130    0.00646    0.00410
126 H    -0.02174   -0.00056   -0.01906
127 H    -0.01306   -0.01131   -0.00899
128 H    -0.02078    0.00991   -0.00052
129 H    -0.01700    0.03886   -0.02040
130 H     0.01276   -0.02019   -0.00797
131 H     0.00623   -0.00384    0.05051
132 H     0.00932   -0.00461   -0.00940
133 H     0.04273    0.00764    0.00121
134 H    -0.00390    0.00551    0.03920
135 H     0.04960    0.09117   -0.01169
136 H    -0.00123    0.00813   -0.08315
137 H    -0.01180   -0.02433   -0.01529
138 H    -0.00013    0.00401   -0.00134
139 O    -0.03948    0.01806   -0.08980
140 O    -0.02583    0.00715    0.02339
141 O    -0.03611   -0.12442    0.11035
142 O     0.16690   -0.03891   -0.01154
143 O     0.00190    0.00645   -0.06318
144 O    -0.04368   -0.00566   -0.03036
145 O    -0.03209    0.03924    0.00861
146 O    -0.01550   -0.01093    0.02552

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160414    1.468517   14.189180    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443203    3.690823   14.188503    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730035    1.472360   14.195176    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015937    3.692771   14.195436    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292272    4.421941   16.311419    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012496    2.200873   16.307671    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721435    4.424785   16.281136    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436997    2.195123   16.303254    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728058    5.923643   14.196202    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015808    8.144241   14.196142    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293756    5.916874   14.193346    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581639    8.151004   14.182790    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579665    6.653221   16.257673    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291617    8.876539   16.303542    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008504    6.651581   16.308335    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297823    1.467206   14.193138    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583555    3.699415   14.194038    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153034    4.423170   16.279709    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583819    2.197693   16.276472    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160158    5.921162   14.188635    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442266    8.142401   14.189370    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721256    8.877900   16.278547    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436151    6.647651   16.306462    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151699    8.875239   16.282293    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300918    1.753900   19.692853    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413000    2.651707   18.550488    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128714    2.363946   20.083414    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053147    4.553956   19.678260    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200760    4.497267   18.579161    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767862    4.006202   19.690161    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380579    4.878807   18.535545    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697422    1.423151   20.059267    ( 0.0000,  0.0000,  0.0000)
  56 H      4.622334    3.142694   20.072587    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357273    6.175020   19.666690    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554706    6.917860   18.582117    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797801    6.871108   20.004234    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052761    9.020694   19.663246    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209552    8.872491   18.585306    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790915    8.469578   19.703511    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358163    9.361774   18.543437    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891365    5.931732   20.284391    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815884    7.507957   20.296439    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511745    2.567259   19.556380    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057572    4.456388   19.580231    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326095    0.408061   19.557458    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132999    2.294030   20.443878    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738941    6.960786   19.568167    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061482    8.950686   19.581436    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325404    4.841506   19.550624    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354419    6.739851   20.645878    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874150    1.471996   14.183340    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154824    3.693293   14.193387    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443933    1.472468   14.195229    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731996    3.689703   14.194221    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008335    4.419332   16.317734    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726287    2.199137   16.316576    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442127    4.425863   16.269011    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151676    2.195937   16.300585    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446163    5.925163   14.193918    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730477    8.144273   14.198330    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009411    5.915678   14.199111    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291486    8.146919   14.191323    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294061    6.649448   16.287923    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006163    8.871886   16.325093    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726225    6.652341   16.317413    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009556    1.462841   14.200575    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292898    3.694111   14.190983    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864713    4.424640   16.294519    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294936    2.195969   16.288334    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875747    5.919942   14.191172    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158696    8.146092   14.183467    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438246    8.879508   16.282708    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155071    6.654875   16.289939    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865564    8.878202   16.265149    ( 0.0000,  0.0000,  0.0000)
 122 H      8.080355    1.722440   19.660334    ( 0.0000,  0.0000,  0.0000)
 123 H     15.006409    2.622830   18.576367    ( 0.0000,  0.0000,  0.0000)
 124 H     13.647530    2.422477   20.128390    ( 0.0000,  0.0000,  0.0000)
 125 H     10.528696    4.570085   19.725444    ( 0.0000,  0.0000,  0.0000)
 126 H     11.739005    4.462636   18.555769    ( 0.0000,  0.0000,  0.0000)
 127 H      8.612445    3.931988   19.850378    ( 0.0000,  0.0000,  0.0000)
 128 H     12.268702    1.506742   20.057302    ( 0.0000,  0.0000,  0.0000)
 129 H     12.141322    3.287853   20.013217    ( 0.0000,  0.0000,  0.0000)
 130 H      8.703976    5.547179   19.836943    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072634    7.073288   18.551899    ( 0.0000,  0.0000,  0.0000)
 132 H     13.843241    6.778610   20.060592    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720922    8.982291   19.638408    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896775    8.902343   18.555347    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538751    8.404778   19.660637    ( 0.0000,  0.0000,  0.0000)
 136 H      9.106290    9.345013   18.524253    ( 0.0000,  0.0000,  0.0000)
 137 H     12.373582    5.851750   20.061050    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329705    7.551470   20.084232    ( 0.0000,  0.0000,  0.0000)
 139 O     15.141483    2.585843   19.581073    ( 0.0000,  0.0000,  0.0000)
 140 O     11.624981    4.467496   19.562304    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077121    0.372918   19.535176    ( 0.0000,  0.0000,  0.0000)
 142 O     12.652596    2.384480   20.434812    ( 0.0000,  0.0000,  0.0000)
 143 O     15.187220    7.010949   19.562661    ( 0.0000,  0.0000,  0.0000)
 144 O     11.746004    8.916987   19.562170    ( 0.0000,  0.0000,  0.0000)
 145 O      9.223951    4.701829   20.051524    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835198    6.704707   20.437695    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:57:04  -4.53   +inf  -537.195594    3             
iter:   2  06:58:01  -4.99  -3.43  -537.193721    3             
iter:   3  06:58:59  -5.78  -3.52  -537.189944    2             
iter:   4  06:59:56  -5.97  -3.87  -537.189393    3             
iter:   5  07:00:54  -6.04  -4.04  -537.189146    2             
iter:   6  07:01:51  -6.49  -4.14  -537.189122    2             
iter:   7  07:02:49  -6.96  -4.26  -537.189077    2             
iter:   8  07:03:46  -6.52  -4.37  -537.189019    2             
iter:   9  07:04:43  -7.30  -4.57  -537.188999    2             
iter:  10  07:05:41  -7.58  -4.74  -537.188984    2             

Converged after 10 iterations.

Dipole moment: (91.472890, -17.934756, 0.957552) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.517952
Potential:     +923.656037
External:        +0.000000
XC:            -249.645105
Entropy (-ST):   -1.071767
Local:          +21.853919
--------------------------
Free energy:   -537.724867
Extrapolated:  -537.188984

Fermi level: -1.93626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02583    0.35504
  0   592     -2.01096    0.33927
  0   593     -1.91646    0.22533
  0   594     -1.89957    0.20465

  1   591     -2.08145    0.40514
  1   592     -2.01644    0.34518
  1   593     -1.99302    0.31911
  1   594     -1.98082    0.30480


No gap

Forces in eV/Ang:
  0 Cu   -0.00130   -0.00029    0.03489
  1 Cu    0.00131    0.00404    0.04528
  2 Cu    0.00189   -0.00006    0.04262
  3 Cu    0.00112    0.00132    0.04477
  4 Cu    0.00341   -0.00824   -0.04744
  5 Cu    0.00638   -0.00815   -0.03697
  6 Cu   -0.00191   -0.00736   -0.03041
  7 Cu   -0.00785   -0.01190   -0.03010
  8 Cu    0.00211    0.00023   -0.00112
  9 Cu    0.00092   -0.00074    0.00105
 10 Cu   -0.00049    0.00080    0.00124
 11 Cu   -0.00073   -0.00142    0.00108
 12 Cu   -0.00176    0.00134   -0.00644
 13 Cu   -0.00160    0.00189   -0.00188
 14 Cu   -0.00136    0.00125   -0.00315
 15 Cu   -0.00010    0.00194   -0.00138
 16 Cu   -0.00074    0.00060    0.04420
 17 Cu   -0.00149    0.00062    0.03429
 18 Cu    0.00237    0.00027    0.03631
 19 Cu    0.00035   -0.00084    0.03926
 20 Cu   -0.01326   -0.01560   -0.04695
 21 Cu   -0.01094   -0.01072   -0.03011
 22 Cu   -0.00419   -0.00244   -0.03360
 23 Cu    0.00044   -0.00009   -0.00137
 24 Cu   -0.00125    0.00089   -0.00070
 25 Cu    0.00009   -0.00030   -0.00180
 26 Cu   -0.00141   -0.00055   -0.00025
 27 Cu    0.00182    0.00117    0.00012
 28 Cu    0.00223   -0.00128   -0.00090
 29 Cu   -0.00005   -0.00250   -0.00161
 30 Cu    0.00125    0.00022    0.04361
 31 Cu    0.00000    0.00222    0.03528
 32 Cu   -0.01059    0.00151   -0.06295
 33 Cu   -0.00746   -0.00597   -0.05476
 34 Cu   -0.00175    0.00082    0.00083
 35 Cu   -0.00049   -0.00050   -0.00053
 36 Cu    0.00038    0.00390   -0.00001
 37 Cu    0.00191   -0.00009   -0.00080
 38 Cu    0.00012    0.00129    0.04276
 39 Cu    0.00089    0.00193    0.04530
 40 Cu   -0.00846   -0.00510   -0.05357
 41 Cu    0.00325   -0.00899   -0.04053
 42 Cu    0.00589   -0.00763   -0.04047
 43 Cu    0.00054    0.00047    0.00094
 44 Cu    0.00074    0.00135   -0.00018
 45 Cu   -0.00132   -0.00109   -0.00134
 46 Cu   -0.00246   -0.00178    0.00042
 47 Cu   -0.00101   -0.00346   -0.00072
 48 H     0.00793   -0.00679    0.00408
 49 H    -0.00386   -0.00539    0.00499
 50 H     0.01939    0.00777   -0.00795
 51 H    -0.01905    0.00297    0.00754
 52 H    -0.00089   -0.00055    0.01658
 53 H    -0.01381   -0.02522    0.00410
 54 H    -0.00138    0.00014    0.02259
 55 H     0.00215    0.00536   -0.00284
 56 H     0.00226    0.00632   -0.00819
 57 H    -0.00224    0.00266    0.00224
 58 H    -0.00101    0.00395    0.01253
 59 H    -0.01422    0.00175   -0.00047
 60 H     0.00516    0.01175   -0.00023
 61 H     0.00232    0.00989    0.00130
 62 H    -0.01643   -0.02797    0.00480
 63 H     0.00119   -0.00510    0.00998
 64 H    -0.00414    0.00538   -0.00308
 65 H    -0.01544    0.01183   -0.00448
 66 O    -0.01792    0.02663   -0.00536
 67 O     0.02446    0.00715   -0.01838
 68 O     0.02519    0.03584   -0.01723
 69 O    -0.02624   -0.00698    0.01209
 70 O     0.00385   -0.00255   -0.00113
 71 O    -0.00599   -0.01244   -0.00192
 72 O     0.01817    0.03680   -0.02477
 73 O     0.01265   -0.00907    0.01501
 74 Cu   -0.00010    0.00125    0.03678
 75 Cu    0.00103    0.00302    0.04367
 76 Cu    0.00222    0.00211    0.04096
 77 Cu    0.00073    0.00064    0.04148
 78 Cu   -0.00224   -0.00311   -0.03405
 79 Cu    0.01171   -0.00345   -0.05680
 80 Cu   -0.00329   -0.02181   -0.03980
 81 Cu   -0.00058   -0.01033   -0.02471
 82 Cu   -0.00134    0.00065    0.00111
 83 Cu   -0.00015    0.00049    0.00062
 84 Cu    0.00125    0.00087    0.00164
 85 Cu    0.00018    0.00089    0.00220
 86 Cu    0.00031    0.00333   -0.00012
 87 Cu   -0.00113   -0.00040   -0.00020
 88 Cu    0.00189    0.00060    0.00164
 89 Cu    0.00257   -0.00078   -0.00015
 90 Cu   -0.00130   -0.00070    0.04474
 91 Cu   -0.00063    0.00164    0.03697
 92 Cu    0.00174    0.00197    0.03618
 93 Cu    0.00071   -0.00120    0.04297
 94 Cu   -0.00766   -0.01860   -0.03441
 95 Cu   -0.00103   -0.01108   -0.02649
 96 Cu   -0.01005   -0.00466   -0.03867
 97 Cu    0.00054   -0.00089   -0.00032
 98 Cu    0.00146    0.00058    0.00122
 99 Cu    0.00140    0.00001    0.00138
100 Cu    0.00195    0.00034    0.00169
101 Cu    0.00005    0.00024    0.00014
102 Cu   -0.00032   -0.00293    0.00112
103 Cu    0.00160    0.00076    0.00218
104 Cu    0.00007    0.00000    0.04324
105 Cu   -0.00135    0.00317    0.03626
106 Cu   -0.01056   -0.00279   -0.03713
107 Cu   -0.00552    0.00566   -0.05242
108 Cu    0.00043    0.00049   -0.00046
109 Cu    0.00091    0.00150   -0.00063
110 Cu    0.00278    0.00210   -0.00666
111 Cu    0.00014    0.00121   -0.00049
112 Cu    0.00175    0.00121    0.03975
113 Cu    0.00274   -0.00022    0.04169
114 Cu   -0.00490   -0.01578   -0.05780
115 Cu    0.01148   -0.00807   -0.04929
116 Cu    0.00635   -0.00987   -0.03509
117 Cu   -0.00182   -0.00129   -0.00199
118 Cu    0.00034    0.00017    0.00034
119 Cu    0.00027   -0.00036    0.00278
120 Cu    0.00106    0.00155    0.00139
121 Cu    0.00281   -0.00069    0.00098
122 H     0.01351   -0.02488   -0.00226
123 H     0.00179    0.00225   -0.00798
124 H     0.00383    0.01656   -0.00194
125 H    -0.00578    0.00472    0.01111
126 H    -0.01136   -0.00013   -0.00085
127 H    -0.00565   -0.00118   -0.00531
128 H     0.00126    0.01013    0.00593
129 H     0.00275    0.01141    0.00068
130 H     0.00091    0.00159   -0.01086
131 H    -0.00195    0.00098   -0.00268
132 H     0.00607   -0.00443   -0.00403
133 H     0.00133    0.00537    0.00627
134 H    -0.00026    0.00378    0.01110
135 H     0.01193    0.03054   -0.00086
136 H    -0.00394    0.00467   -0.02672
137 H    -0.00220   -0.00430   -0.00217
138 H     0.00018   -0.00036    0.00377
139 O     0.00468    0.00246   -0.00281
140 O    -0.00286   -0.01491    0.00206
141 O    -0.00902   -0.02551    0.02918
142 O    -0.00832   -0.00111   -0.00456
143 O     0.00016   -0.00803   -0.00061
144 O     0.00332   -0.00472   -0.00628
145 O    -0.01465    0.01062    0.01594
146 O    -0.01921   -0.01727   -0.00649

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160638    1.468501   14.189010    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443465    3.690744   14.188855    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730047    1.472454   14.195624    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015892    3.692728   14.196055    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292113    4.422177   16.311174    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012341    2.201265   16.307664    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721525    4.424995   16.281315    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437229    2.195426   16.303219    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728150    5.923705   14.196276    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015690    8.144448   14.196302    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293806    5.916916   14.193434    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581468    8.150953   14.182837    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579882    6.653141   16.258080    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291852    8.876427   16.303764    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008624    6.651384   16.308297    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297642    1.467262   14.193604    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583335    3.699356   14.193921    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153183    4.423668   16.279829    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583842    2.197938   16.276732    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160137    5.921209   14.188749    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442330    8.142608   14.189518    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721285    8.877965   16.278832    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436046    6.647510   16.306609    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151634    8.874993   16.282424    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300926    1.754103   19.693640    ( 0.0000,  0.0000,  0.0000)
  49 H      7.411492    2.650793   18.550607    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129221    2.364514   20.083013    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053387    4.555769   19.679179    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200745    4.497754   18.580063    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767811    4.005914   19.690022    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380737    4.878900   18.536223    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697573    1.423303   20.058378    ( 0.0000,  0.0000,  0.0000)
  56 H      4.622349    3.142593   20.071789    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357127    6.175055   19.667325    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554561    6.918046   18.582970    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797619    6.870152   20.004141    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053099    9.020271   19.663472    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210088    8.870979   18.585477    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791412    8.470038   19.703615    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358429    9.361668   18.542865    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891700    5.931584   20.284340    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815255    7.507139   20.297300    ( 0.0000,  0.0000,  0.0000)
  66 O      7.510887    2.567475   19.555690    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058468    4.455828   19.579252    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326943    0.408849   19.557752    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132849    2.292284   20.443885    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739649    6.958903   19.568341    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061293    8.947435   19.581478    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325471    4.843038   19.549961    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355134    6.738984   20.646717    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873992    1.472112   14.183839    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154876    3.693405   14.193340    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444012    1.472520   14.195526    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731951    3.689956   14.194603    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008307    4.419816   16.317657    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726176    2.199352   16.316566    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442123    4.425957   16.269615    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151793    2.196075   16.300738    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446166    5.925134   14.194014    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730632    8.144305   14.198402    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009510    5.915712   14.199234    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291606    8.146903   14.191568    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294060    6.649472   16.288142    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006153    8.871718   16.325079    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726328    6.652371   16.317427    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009511    1.462959   14.200555    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292903    3.694233   14.190889    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864728    4.424837   16.293011    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294929    2.196194   16.288321    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875513    5.920048   14.190714    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158707    8.146037   14.183568    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438143    8.879522   16.283075    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154877    6.654779   16.290448    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865695    8.878220   16.265845    ( 0.0000,  0.0000,  0.0000)
 122 H      8.079985    1.721939   19.659403    ( 0.0000,  0.0000,  0.0000)
 123 H     15.005588    2.622858   18.575496    ( 0.0000,  0.0000,  0.0000)
 124 H     13.646261    2.425733   20.128593    ( 0.0000,  0.0000,  0.0000)
 125 H     10.523970    4.569367   19.729043    ( 0.0000,  0.0000,  0.0000)
 126 H     11.733404    4.461768   18.555675    ( 0.0000,  0.0000,  0.0000)
 127 H      8.610732    3.931608   19.851199    ( 0.0000,  0.0000,  0.0000)
 128 H     12.268293    1.509074   20.058387    ( 0.0000,  0.0000,  0.0000)
 129 H     12.138504    3.291860   20.012669    ( 0.0000,  0.0000,  0.0000)
 130 H      8.702647    5.547704   19.837717    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072162    7.073216   18.551003    ( 0.0000,  0.0000,  0.0000)
 132 H     13.843242    6.776434   20.059969    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720984    8.982238   19.639505    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897052    8.902500   18.555967    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539145    8.405845   19.660812    ( 0.0000,  0.0000,  0.0000)
 136 H      9.105261    9.345068   18.522799    ( 0.0000,  0.0000,  0.0000)
 137 H     12.372176    5.850470   20.060441    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329555    7.550457   20.084951    ( 0.0000,  0.0000,  0.0000)
 139 O     15.141498    2.586455   19.580233    ( 0.0000,  0.0000,  0.0000)
 140 O     11.621865    4.465144   19.562208    ( 0.0000,  0.0000,  0.0000)
 141 O      9.076215    0.372166   19.535998    ( 0.0000,  0.0000,  0.0000)
 142 O     12.649825    2.387692   20.434379    ( 0.0000,  0.0000,  0.0000)
 143 O     15.186965    7.009749   19.562716    ( 0.0000,  0.0000,  0.0000)
 144 O     11.746510    8.916040   19.562126    ( 0.0000,  0.0000,  0.0000)
 145 O      9.221271    4.701502   20.055303    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833407    6.701559   20.436346    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:07:16  -4.75   +inf  -537.193563    3             
iter:   2  07:08:14  -5.17  -3.54  -537.191356    2             
iter:   3  07:09:11  -6.02  -3.62  -537.189606    2             
iter:   4  07:10:08  -5.98  -4.02  -537.189396    3             
iter:   5  07:11:05  -6.49  -4.22  -537.189354    2             
iter:   6  07:12:03  -6.48  -4.28  -537.189306    2             
iter:   7  07:13:00  -7.09  -4.48  -537.189299    2             
iter:   8  07:13:57  -7.08  -4.60  -537.189234    2             
iter:   9  07:14:55  -7.67  -4.77  -537.189254    2             

Converged after 9 iterations.

Dipole moment: (91.452687, -17.533165, 0.955972) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.424374
Potential:     +923.552984
External:        +0.000000
XC:            -249.623250
Entropy (-ST):   -1.071722
Local:          +21.841247
--------------------------
Free energy:   -537.725115
Extrapolated:  -537.189254

Fermi level: -1.93632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02596    0.35510
  0   592     -2.01099    0.33924
  0   593     -1.91650    0.22531
  0   594     -1.89955    0.20455

  1   591     -2.08150    0.40514
  1   592     -2.01654    0.34523
  1   593     -1.99303    0.31905
  1   594     -1.98085    0.30477


No gap

Forces in eV/Ang:
  0 Cu   -0.00107   -0.00026    0.03550
  1 Cu    0.00118    0.00327    0.04595
  2 Cu    0.00249    0.00023    0.04363
  3 Cu    0.00125    0.00075    0.04533
  4 Cu    0.00376   -0.00906   -0.04495
  5 Cu    0.00698   -0.00820   -0.03590
  6 Cu   -0.00264   -0.00817   -0.02836
  7 Cu   -0.00798   -0.01162   -0.02840
  8 Cu   -0.00043    0.00048    0.00085
  9 Cu   -0.00162    0.00034   -0.00034
 10 Cu   -0.00034   -0.00044   -0.00174
 11 Cu   -0.00052   -0.00092   -0.00259
 12 Cu    0.00131   -0.00055   -0.00071
 13 Cu    0.00371   -0.00001    0.00284
 14 Cu    0.00051    0.00144   -0.00330
 15 Cu    0.00054    0.00199   -0.00124
 16 Cu   -0.00086    0.00066    0.04501
 17 Cu   -0.00185    0.00136    0.03563
 18 Cu    0.00232    0.00019    0.03665
 19 Cu    0.00057   -0.00010    0.03971
 20 Cu   -0.01335   -0.01505   -0.04623
 21 Cu   -0.01050   -0.01118   -0.02815
 22 Cu   -0.00471   -0.00244   -0.03377
 23 Cu   -0.00051    0.00004   -0.00042
 24 Cu   -0.00068    0.00013    0.00012
 25 Cu   -0.00052    0.00032   -0.00079
 26 Cu    0.00036    0.00100    0.00242
 27 Cu   -0.00045    0.00070    0.00170
 28 Cu    0.00213    0.00071    0.00145
 29 Cu    0.00154   -0.00162    0.00029
 30 Cu    0.00122    0.00004    0.04453
 31 Cu   -0.00036    0.00147    0.03645
 32 Cu   -0.01051    0.00177   -0.06052
 33 Cu   -0.00711   -0.00639   -0.05295
 34 Cu   -0.00038   -0.00008   -0.00022
 35 Cu   -0.00019   -0.00142    0.00023
 36 Cu    0.00095    0.00044   -0.00535
 37 Cu    0.00124    0.00007   -0.00076
 38 Cu    0.00061    0.00113    0.04327
 39 Cu    0.00125    0.00253    0.04559
 40 Cu   -0.00853   -0.00416   -0.05168
 41 Cu    0.00333   -0.00803   -0.03926
 42 Cu    0.00580   -0.00789   -0.03845
 43 Cu    0.00111    0.00053    0.00063
 44 Cu    0.00042   -0.00002   -0.00022
 45 Cu    0.00280   -0.00122   -0.00071
 46 Cu    0.00227   -0.00178   -0.00338
 47 Cu    0.00088   -0.00164   -0.00270
 48 H    -0.00242    0.00660   -0.00468
 49 H    -0.01182   -0.00068   -0.02613
 50 H     0.00730   -0.00732   -0.00347
 51 H     0.01645    0.00024    0.00058
 52 H     0.00744    0.00270   -0.04971
 53 H     0.01476    0.01875   -0.00328
 54 H     0.00267    0.00499   -0.02226
 55 H    -0.00344   -0.02048   -0.01141
 56 H     0.00910   -0.02285    0.00487
 57 H     0.01269   -0.01963   -0.00101
 58 H     0.00007    0.00231   -0.01009
 59 H     0.00330   -0.00066   -0.00174
 60 H    -0.00354    0.00649   -0.00333
 61 H    -0.00043    0.00112   -0.00101
 62 H    -0.00752   -0.01282    0.00620
 63 H     0.00238   -0.00225    0.03502
 64 H     0.00227   -0.00200   -0.00079
 65 H     0.00295   -0.00372    0.00859
 66 O     0.00493    0.00611    0.02571
 67 O    -0.02682    0.00308    0.06297
 68 O     0.00204    0.01223   -0.04534
 69 O    -0.02200    0.05933    0.00103
 70 O    -0.02027    0.00694    0.01964
 71 O     0.00828    0.01313    0.00092
 72 O    -0.00428   -0.03047    0.03347
 73 O    -0.00619    0.01286   -0.00412
 74 Cu   -0.00070    0.00139    0.03875
 75 Cu    0.00129    0.00249    0.04557
 76 Cu    0.00142    0.00207    0.04259
 77 Cu    0.00001   -0.00002    0.04336
 78 Cu   -0.00191   -0.00388   -0.03076
 79 Cu    0.01131   -0.00315   -0.05352
 80 Cu   -0.00374   -0.02232   -0.03725
 81 Cu   -0.00074   -0.01022   -0.02201
 82 Cu    0.00005   -0.00133   -0.00044
 83 Cu    0.00159   -0.00120    0.00138
 84 Cu    0.00072    0.00015    0.00117
 85 Cu   -0.00010   -0.00090    0.00129
 86 Cu   -0.00118    0.00094   -0.00280
 87 Cu   -0.00252   -0.00045   -0.00315
 88 Cu   -0.00057    0.00175   -0.00500
 89 Cu   -0.00142   -0.00009    0.00105
 90 Cu   -0.00059   -0.00088    0.04634
 91 Cu    0.00008    0.00226    0.03829
 92 Cu    0.00133    0.00181    0.03829
 93 Cu    0.00072   -0.00058    0.04496
 94 Cu   -0.00728   -0.01774   -0.03185
 95 Cu   -0.00111   -0.01123   -0.02358
 96 Cu   -0.00999   -0.00435   -0.03708
 97 Cu    0.00051    0.00007    0.00179
 98 Cu   -0.00026    0.00115    0.00257
 99 Cu    0.00054    0.00059    0.00097
100 Cu    0.00114    0.00131   -0.00061
101 Cu   -0.00065   -0.00007   -0.00298
102 Cu   -0.00211   -0.00189   -0.00341
103 Cu   -0.00228   -0.00031   -0.00229
104 Cu    0.00068    0.00034    0.04504
105 Cu   -0.00061    0.00271    0.03751
106 Cu   -0.01066   -0.00315   -0.03518
107 Cu   -0.00545    0.00453   -0.05062
108 Cu    0.00088   -0.00013    0.00035
109 Cu    0.00148    0.00017    0.00144
110 Cu    0.00119   -0.00000    0.00488
111 Cu    0.00050    0.00231   -0.00441
112 Cu    0.00108    0.00125    0.04136
113 Cu    0.00174    0.00044    0.04356
114 Cu   -0.00503   -0.01461   -0.05730
115 Cu    0.01136   -0.00740   -0.04695
116 Cu    0.00652   -0.00989   -0.03384
117 Cu    0.00017    0.00016    0.00161
118 Cu    0.00054    0.00137    0.00263
119 Cu   -0.00213   -0.00067   -0.00117
120 Cu    0.00130    0.00024   -0.00064
121 Cu    0.00042    0.00119    0.00252
122 H    -0.00204   -0.00577   -0.00144
123 H     0.00239   -0.00307   -0.00398
124 H    -0.04112    0.01704    0.01074
125 H    -0.00434   -0.00072    0.00776
126 H    -0.02553   -0.00676   -0.00755
127 H    -0.01181   -0.00075   -0.00270
128 H    -0.00355    0.01219    0.00208
129 H    -0.01763    0.02891   -0.01682
130 H     0.00141   -0.01010   -0.00313
131 H     0.00413   -0.00510    0.02902
132 H    -0.01720   -0.01312    0.00148
133 H     0.02376    0.00146    0.00058
134 H     0.00150    0.00278   -0.00670
135 H    -0.01735   -0.02366    0.00837
136 H    -0.00432   -0.00364    0.04579
137 H    -0.02655   -0.04290   -0.02528
138 H    -0.00423   -0.01354    0.00063
139 O     0.00476   -0.00588    0.00556
140 O    -0.03469    0.02158    0.01289
141 O     0.03158    0.04126   -0.06024
142 O     0.08821   -0.02353   -0.00075
143 O    -0.03117    0.04183   -0.02987
144 O    -0.02562    0.00684    0.02570
145 O     0.00416    0.01943   -0.00596
146 O     0.04923    0.04187    0.01960

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
  /   |                                     |  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O   H           H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |  O |  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160555    1.468506   14.189073    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443368    3.690773   14.188725    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730042    1.472419   14.195459    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015908    3.692744   14.195826    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292172    4.422090   16.311264    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012399    2.201120   16.307667    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721492    4.424917   16.281249    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437143    2.195314   16.303232    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728116    5.923682   14.196249    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015733    8.144371   14.196243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293787    5.916900   14.193401    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581531    8.150972   14.182819    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579802    6.653171   16.257930    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291765    8.876468   16.303681    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008580    6.651457   16.308311    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297709    1.467241   14.193432    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583416    3.699378   14.193964    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153128    4.423483   16.279785    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583834    2.197847   16.276636    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160145    5.921192   14.188707    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442306    8.142532   14.189463    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721274    8.877941   16.278727    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436085    6.647562   16.306555    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151658    8.875084   16.282376    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300923    1.754028   19.693349    ( 0.0000,  0.0000,  0.0000)
  49 H      7.412050    2.651131   18.550563    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129034    2.364304   20.083161    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053298    4.555098   19.678839    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200751    4.497574   18.579729    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767830    4.006020   19.690074    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380678    4.878865   18.535973    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697517    1.423246   20.058707    ( 0.0000,  0.0000,  0.0000)
  56 H      4.622343    3.142631   20.072084    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357181    6.175042   19.667090    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554615    6.917977   18.582655    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797686    6.870505   20.004175    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052974    9.020428   19.663389    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209890    8.871538   18.585414    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791229    8.469868   19.703576    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358330    9.361707   18.543077    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891576    5.931639   20.284359    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815488    7.507442   20.296982    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511204    2.567395   19.555946    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058136    4.456035   19.579614    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326629    0.408558   19.557643    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132905    2.292930   20.443882    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739387    6.959600   19.568277    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061363    8.948638   19.581463    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325446    4.842471   19.550206    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354870    6.739305   20.646406    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874050    1.472069   14.183655    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154857    3.693364   14.193358    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443983    1.472501   14.195416    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731968    3.689862   14.194462    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008317    4.419637   16.317685    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726217    2.199272   16.316569    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442125    4.425922   16.269391    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151750    2.196024   16.300681    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446165    5.925145   14.193979    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730574    8.144294   14.198376    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009474    5.915699   14.199188    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291562    8.146909   14.191477    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294060    6.649463   16.288061    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006156    8.871780   16.325084    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726290    6.652360   16.317422    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009527    1.462915   14.200562    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292901    3.694188   14.190924    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864723    4.424764   16.293569    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294932    2.196110   16.288326    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875599    5.920009   14.190883    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158703    8.146057   14.183530    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438181    8.879516   16.282939    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154949    6.654815   16.290260    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865646    8.878214   16.265587    ( 0.0000,  0.0000,  0.0000)
 122 H      8.080122    1.722125   19.659748    ( 0.0000,  0.0000,  0.0000)
 123 H     15.005892    2.622847   18.575819    ( 0.0000,  0.0000,  0.0000)
 124 H     13.646730    2.424528   20.128518    ( 0.0000,  0.0000,  0.0000)
 125 H     10.525718    4.569633   19.727712    ( 0.0000,  0.0000,  0.0000)
 126 H     11.735476    4.462089   18.555710    ( 0.0000,  0.0000,  0.0000)
 127 H      8.611366    3.931748   19.850895    ( 0.0000,  0.0000,  0.0000)
 128 H     12.268444    1.508211   20.057986    ( 0.0000,  0.0000,  0.0000)
 129 H     12.139547    3.290377   20.012872    ( 0.0000,  0.0000,  0.0000)
 130 H      8.703139    5.547510   19.837431    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072337    7.073243   18.551334    ( 0.0000,  0.0000,  0.0000)
 132 H     13.843242    6.777239   20.060200    ( 0.0000,  0.0000,  0.0000)
 133 H     10.720961    8.982258   19.639099    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896950    8.902442   18.555738    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539000    8.405450   19.660747    ( 0.0000,  0.0000,  0.0000)
 136 H      9.105642    9.345047   18.523337    ( 0.0000,  0.0000,  0.0000)
 137 H     12.372697    5.850943   20.060667    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329610    7.550832   20.084685    ( 0.0000,  0.0000,  0.0000)
 139 O     15.141492    2.586229   19.580543    ( 0.0000,  0.0000,  0.0000)
 140 O     11.623018    4.466014   19.562244    ( 0.0000,  0.0000,  0.0000)
 141 O      9.076550    0.372444   19.535694    ( 0.0000,  0.0000,  0.0000)
 142 O     12.650850    2.386504   20.434539    ( 0.0000,  0.0000,  0.0000)
 143 O     15.187059    7.010193   19.562695    ( 0.0000,  0.0000,  0.0000)
 144 O     11.746323    8.916390   19.562142    ( 0.0000,  0.0000,  0.0000)
 145 O      9.222263    4.701623   20.053905    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834069    6.702724   20.436845    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:16:30  -5.39   +inf  -537.190970    2             
iter:   2  07:17:28  -5.53  -3.76  -537.190887    2             
iter:   3  07:18:25  -6.44  -3.82  -537.189518    2             
iter:   4  07:19:22  -6.67  -4.41  -537.189385    2             
iter:   5  07:20:20  -6.78  -4.58  -537.189361    2             
iter:   6  07:21:17  -7.72  -4.68  -537.189359    2             

Converged after 6 iterations.

Dipole moment: (91.459834, -17.681323, 0.957510) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.253598
Potential:     +923.399411
External:        +0.000000
XC:            -249.654142
Entropy (-ST):   -1.071762
Local:          +21.854850
--------------------------
Free energy:   -537.725240
Extrapolated:  -537.189359

Fermi level: -1.93576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02535    0.35505
  0   592     -2.01047    0.33927
  0   593     -1.91604    0.22543
  0   594     -1.89889    0.20443

  1   591     -2.08097    0.40516
  1   592     -2.01593    0.34517
  1   593     -1.99244    0.31901
  1   594     -1.98038    0.30486


No gap

Forces in eV/Ang:
  0 Cu   -0.00118   -0.00040    0.03568
  1 Cu    0.00135    0.00312    0.04554
  2 Cu    0.00214    0.00022    0.04398
  3 Cu    0.00070    0.00077    0.04540
  4 Cu    0.00320   -0.00947   -0.04518
  5 Cu    0.00634   -0.00828   -0.03594
  6 Cu   -0.00170   -0.00763   -0.02859
  7 Cu   -0.00829   -0.01214   -0.02884
  8 Cu    0.00196   -0.00003   -0.00251
  9 Cu    0.00105   -0.00028    0.00144
 10 Cu   -0.00010    0.00102    0.00038
 11 Cu   -0.00074   -0.00130    0.00215
 12 Cu   -0.00196   -0.00045   -0.00144
 13 Cu    0.00247    0.00395    0.00082
 14 Cu    0.00258    0.00144    0.00033
 15 Cu    0.00505    0.00456   -0.00659
 16 Cu   -0.00028    0.00080    0.04513
 17 Cu   -0.00123    0.00143    0.03640
 18 Cu    0.00199    0.00034    0.03617
 19 Cu    0.00077    0.00004    0.03989
 20 Cu   -0.01252   -0.01545   -0.04682
 21 Cu   -0.00982   -0.01051   -0.02848
 22 Cu   -0.00350   -0.00188   -0.03293
 23 Cu    0.00027   -0.00080    0.00056
 24 Cu   -0.00136    0.00079   -0.00023
 25 Cu    0.00020   -0.00097   -0.00060
 26 Cu   -0.00107   -0.00080    0.00087
 27 Cu   -0.00044   -0.00021    0.00104
 28 Cu    0.00259    0.00038    0.00056
 29 Cu    0.00150   -0.00457    0.00030
 30 Cu    0.00176   -0.00010    0.04456
 31 Cu    0.00025    0.00135    0.03616
 32 Cu   -0.01034    0.00104   -0.06260
 33 Cu   -0.00774   -0.00684   -0.05379
 34 Cu   -0.00241    0.00149    0.00169
 35 Cu   -0.00105    0.00004    0.00039
 36 Cu    0.00307    0.00495   -0.00451
 37 Cu   -0.00047    0.00180   -0.00077
 38 Cu    0.00004    0.00114    0.04324
 39 Cu    0.00089    0.00246    0.04563
 40 Cu   -0.00898   -0.00396   -0.05222
 41 Cu    0.00327   -0.00761   -0.03974
 42 Cu    0.00518   -0.00766   -0.03928
 43 Cu    0.00010    0.00097    0.00125
 44 Cu    0.00037    0.00089   -0.00087
 45 Cu    0.00296   -0.00088   -0.00423
 46 Cu    0.00117   -0.00450   -0.00243
 47 Cu    0.00134   -0.00496   -0.00986
 48 H     0.00146    0.00125   -0.00357
 49 H    -0.00671    0.00050   -0.01500
 50 H     0.01099   -0.00380   -0.00516
 51 H     0.00356   -0.00142    0.00006
 52 H     0.00296    0.00161   -0.02636
 53 H     0.00427    0.00325    0.00007
 54 H     0.00143    0.00348   -0.00681
 55 H    -0.00108   -0.01189   -0.00817
 56 H     0.00624   -0.01303    0.00179
 57 H     0.00762   -0.01170   -0.00262
 58 H     0.00100    0.00251   -0.00379
 59 H    -0.00244    0.00229   -0.00061
 60 H    -0.00089    0.00884   -0.00354
 61 H    -0.00059    0.00723   -0.00059
 62 H    -0.01131   -0.01984    0.00626
 63 H     0.00215   -0.00300    0.02706
 64 H    -0.00021   -0.00016   -0.00165
 65 H    -0.00090    0.00368    0.00233
 66 O     0.00486    0.01612    0.01819
 67 O    -0.01547    0.00335    0.03503
 68 O     0.01166    0.01948   -0.03792
 69 O    -0.01742    0.04627    0.00578
 70 O    -0.01186    0.01189    0.01824
 71 O     0.00608    0.01819    0.00204
 72 O    -0.00340   -0.00930    0.01732
 73 O    -0.00191    0.00843   -0.00009
 74 Cu   -0.00082    0.00140    0.03853
 75 Cu    0.00117    0.00245    0.04532
 76 Cu    0.00186    0.00194    0.04260
 77 Cu    0.00027   -0.00016    0.04305
 78 Cu   -0.00200   -0.00348   -0.03206
 79 Cu    0.01176   -0.00361   -0.05606
 80 Cu   -0.00354   -0.02242   -0.03829
 81 Cu   -0.00034   -0.01027   -0.02335
 82 Cu   -0.00072    0.00067    0.00094
 83 Cu    0.00076    0.00030    0.00074
 84 Cu    0.00167    0.00135    0.00110
 85 Cu   -0.00042    0.00067    0.00166
 86 Cu   -0.00179    0.00443   -0.00543
 87 Cu   -0.00546    0.00109   -0.00564
 88 Cu   -0.00013    0.00068   -0.00348
 89 Cu    0.00058    0.00148   -0.00257
 90 Cu   -0.00066   -0.00091    0.04627
 91 Cu   -0.00020    0.00200    0.03819
 92 Cu    0.00132    0.00184    0.03812
 93 Cu    0.00049   -0.00058    0.04477
 94 Cu   -0.00732   -0.01782   -0.03257
 95 Cu   -0.00104   -0.01118   -0.02454
 96 Cu   -0.01042   -0.00445   -0.03758
 97 Cu    0.00096   -0.00124    0.00032
 98 Cu    0.00177    0.00065    0.00100
 99 Cu    0.00148    0.00066    0.00131
100 Cu    0.00135   -0.00015   -0.00057
101 Cu   -0.00035   -0.00185   -0.00562
102 Cu   -0.00341   -0.00467   -0.00750
103 Cu   -0.00046   -0.00041   -0.00324
104 Cu    0.00027    0.00042    0.04496
105 Cu   -0.00094    0.00294    0.03768
106 Cu   -0.01068   -0.00302   -0.03593
107 Cu   -0.00530    0.00581   -0.05136
108 Cu   -0.00008   -0.00012   -0.00241
109 Cu    0.00099    0.00205   -0.00121
110 Cu    0.00046    0.00043   -0.00232
111 Cu   -0.00026    0.00381   -0.00939
112 Cu    0.00149    0.00135    0.04188
113 Cu    0.00182    0.00055    0.04398
114 Cu   -0.00521   -0.01597   -0.05843
115 Cu    0.01121   -0.00768   -0.04858
116 Cu    0.00560   -0.00966   -0.03419
117 Cu   -0.00179   -0.00149   -0.00155
118 Cu    0.00062    0.00036    0.00085
119 Cu   -0.00114   -0.00047   -0.00118
120 Cu    0.00047    0.00020   -0.00060
121 Cu    0.00008    0.00016    0.00023
122 H     0.00351   -0.01145    0.00070
123 H     0.00388   -0.00133   -0.00388
124 H    -0.02232    0.01161    0.00628
125 H    -0.00071    0.00270    0.00550
126 H    -0.01060   -0.00219   -0.00536
127 H    -0.00656   -0.00048   -0.00619
128 H    -0.00013    0.00758    0.00124
129 H    -0.00636    0.01543   -0.01009
130 H     0.00444   -0.00646   -0.00779
131 H     0.00360   -0.00394    0.01827
132 H    -0.00810   -0.00761    0.00089
133 H     0.01535    0.00216    0.00034
134 H    -0.00091    0.00227   -0.00117
135 H    -0.00704   -0.00635    0.00389
136 H    -0.00161   -0.00101    0.02144
137 H    -0.01601   -0.02639   -0.01671
138 H    -0.00308   -0.00744    0.00019
139 O     0.00498   -0.00303   -0.00261
140 O    -0.02966    0.03075    0.01318
141 O     0.02688    0.02481   -0.04008
142 O     0.05173    0.00745   -0.00761
143 O    -0.01532    0.02494   -0.02856
144 O    -0.02066    0.00444    0.01849
145 O    -0.01228    0.02054   -0.00414
146 O     0.03480    0.02513    0.01040

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160920    1.468278   14.188366    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443674    3.690489   14.189032    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729861    1.472462   14.195731    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015604    3.692489   14.196393    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291648    4.422077   16.310162    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012326    2.201807   16.306966    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721644    4.425008   16.281084    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437709    2.195904   16.302310    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727997    5.923591   14.196024    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015166    8.144646   14.196088    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293631    5.916819   14.193147    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581143    8.150678   14.182691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579934    6.652860   16.257971    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292307    8.876197   16.303120    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008706    6.650564   16.307543    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297220    1.467316   14.193864    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583018    3.699164   14.193606    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153578    4.424282   16.279362    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583737    2.198128   16.276560    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160062    5.921143   14.188678    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442238    8.142726   14.189330    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721380    8.877704   16.278400    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435924    6.646733   16.306171    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151633    8.874181   16.281411    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301823    1.754289   19.693622    ( 0.0000,  0.0000,  0.0000)
  49 H      7.409107    2.649650   18.549995    ( 0.0000,  0.0000,  0.0000)
  50 H      6.130238    2.365721   20.083744    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052770    4.556833   19.680046    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200011    4.497011   18.579236    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767694    4.005624   19.689953    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380343    4.879528   18.536776    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697495    1.423439   20.057066    ( 0.0000,  0.0000,  0.0000)
  56 H      4.622973    3.142273   20.071609    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357591    6.174450   19.667892    ( 0.0000,  0.0000,  0.0000)
  58 H      7.552132    6.921504   18.583618    ( 0.0000,  0.0000,  0.0000)
  59 H      6.795470    6.870156   20.004077    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053124    9.024187   19.663150    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210364    8.874697   18.584805    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791552    8.469832   19.704109    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358774    9.360443   18.542994    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890750    5.932799   20.283824    ( 0.0000,  0.0000,  0.0000)
  65 H      4.812620    7.507095   20.298493    ( 0.0000,  0.0000,  0.0000)
  66 O      7.510737    2.569354   19.556185    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058722    4.455672   19.579488    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328103    0.410490   19.555658    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132119    2.294593   20.444956    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737487    6.959091   19.569406    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061536    8.948595   19.580952    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325238    4.844379   19.550338    ( 0.0000,  0.0000,  0.0000)
  73 O      5.353236    6.739519   20.647294    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873778    1.472133   14.184200    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155079    3.693482   14.193179    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444352    1.472542   14.195606    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732027    3.690071   14.194755    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008329    4.420418   16.316786    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725705    2.199390   16.315558    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442377    4.425885   16.269617    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151960    2.196109   16.300084    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446505    5.924854   14.193699    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731151    8.144329   14.198363    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009950    5.915632   14.199059    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291882    8.146706   14.191641    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294081    6.649097   16.287749    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005976    8.870974   16.324107    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726487    6.652152   16.316497    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009544    1.462893   14.200192    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293073    3.694299   14.190427    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864829    4.424905   16.291156    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295059    2.196539   16.287271    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875107    5.919915   14.189858    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158969    8.145996   14.183352    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437989    8.879249   16.282829    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154900    6.654615   16.289882    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865784    8.878067   16.265884    ( 0.0000,  0.0000,  0.0000)
 122 H      8.080195    1.721316   19.658957    ( 0.0000,  0.0000,  0.0000)
 123 H     15.006714    2.622894   18.573147    ( 0.0000,  0.0000,  0.0000)
 124 H     13.648297    2.429569   20.127587    ( 0.0000,  0.0000,  0.0000)
 125 H     10.522919    4.570773   19.730577    ( 0.0000,  0.0000,  0.0000)
 126 H     11.731676    4.461500   18.555479    ( 0.0000,  0.0000,  0.0000)
 127 H      8.609818    3.933462   19.848109    ( 0.0000,  0.0000,  0.0000)
 128 H     12.270850    1.511248   20.060054    ( 0.0000,  0.0000,  0.0000)
 129 H     12.139241    3.294920   20.012771    ( 0.0000,  0.0000,  0.0000)
 130 H      8.701263    5.550123   19.833337    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071925    7.072868   18.550325    ( 0.0000,  0.0000,  0.0000)
 132 H     13.842195    6.774225   20.059658    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721981    8.983020   19.641360    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896674    8.903550   18.556848    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537934    8.407047   19.662257    ( 0.0000,  0.0000,  0.0000)
 136 H      9.103580    9.345122   18.523387    ( 0.0000,  0.0000,  0.0000)
 137 H     12.369911    5.847528   20.058571    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329388    7.548936   20.086171    ( 0.0000,  0.0000,  0.0000)
 139 O     15.143577    2.585819   19.579345    ( 0.0000,  0.0000,  0.0000)
 140 O     11.620208    4.465957   19.562452    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077393    0.373709   19.534329    ( 0.0000,  0.0000,  0.0000)
 142 O     12.654030    2.389642   20.434066    ( 0.0000,  0.0000,  0.0000)
 143 O     15.185772    7.010638   19.561671    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745590    8.915724   19.563656    ( 0.0000,  0.0000,  0.0000)
 145 O      9.218507    4.704358   20.056235    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833099    6.700637   20.435826    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:22:53  -4.46   +inf  -537.194355    3             
iter:   2  07:23:50  -5.26  -3.50  -537.191699    3             
iter:   3  07:24:47  -5.80  -3.63  -537.190058    3             
iter:   4  07:25:45  -5.89  -3.78  -537.189599    3             
iter:   5  07:26:42  -6.06  -3.96  -537.189531    3             
iter:   6  07:27:39  -6.21  -4.08  -537.189623    2             
iter:   7  07:28:36  -6.87  -4.16  -537.189482    2             
iter:   8  07:29:34  -6.24  -4.30  -537.189297    2             
iter:   9  07:30:31  -6.87  -4.43  -537.189304    2             
iter:  10  07:31:28  -7.40  -4.74  -537.189320    2             
iter:  11  07:32:26  -7.58  -4.86  -537.189370    2             

Converged after 11 iterations.

Dipole moment: (91.493541, -17.577290, 0.954220) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.969426
Potential:     +924.013784
External:        +0.000000
XC:            -249.537092
Entropy (-ST):   -1.071642
Local:          +21.839186
--------------------------
Free energy:   -537.725191
Extrapolated:  -537.189370

Fermi level: -1.93656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02639    0.35531
  0   592     -2.01098    0.33896
  0   593     -1.91660    0.22514
  0   594     -1.89990    0.20469

  1   591     -2.08154    0.40498
  1   592     -2.01701    0.34547
  1   593     -1.99337    0.31917
  1   594     -1.98110    0.30478


No gap

Forces in eV/Ang:
  0 Cu   -0.00105   -0.00070    0.03733
  1 Cu    0.00126    0.00377    0.04739
  2 Cu    0.00226   -0.00028    0.04558
  3 Cu    0.00111    0.00147    0.04701
  4 Cu    0.00360   -0.00856   -0.04433
  5 Cu    0.00745   -0.00854   -0.03663
  6 Cu   -0.00293   -0.00770   -0.02800
  7 Cu   -0.00801   -0.01166   -0.02801
  8 Cu   -0.00214    0.00155    0.00408
  9 Cu   -0.00313    0.00236   -0.00332
 10 Cu    0.00046   -0.00131   -0.00334
 11 Cu    0.00003    0.00096   -0.00772
 12 Cu    0.00450    0.00055    0.00015
 13 Cu    0.00171   -0.00597    0.00584
 14 Cu   -0.00148    0.00108    0.00040
 15 Cu   -0.00389   -0.00360    0.00120
 16 Cu   -0.00086    0.00096    0.04672
 17 Cu   -0.00160    0.00105    0.03782
 18 Cu    0.00203    0.00065    0.03811
 19 Cu    0.00046   -0.00061    0.04156
 20 Cu   -0.01342   -0.01565   -0.04634
 21 Cu   -0.01053   -0.01144   -0.02807
 22 Cu   -0.00490   -0.00247   -0.03504
 23 Cu   -0.00029    0.00037   -0.00121
 24 Cu    0.00186   -0.00186    0.00002
 25 Cu    0.00006    0.00082   -0.00175
 26 Cu    0.00187    0.00173    0.00181
 27 Cu    0.00096    0.00257    0.00116
 28 Cu   -0.00062    0.00062    0.00299
 29 Cu    0.00078    0.00431    0.00075
 30 Cu    0.00148   -0.00019    0.04643
 31 Cu   -0.00011    0.00182    0.03811
 32 Cu   -0.01042    0.00173   -0.05934
 33 Cu   -0.00690   -0.00554   -0.05358
 34 Cu    0.00135   -0.00115   -0.00333
 35 Cu    0.00083   -0.00054   -0.00155
 36 Cu   -0.00249   -0.00405   -0.00100
 37 Cu    0.00227   -0.00181    0.00070
 38 Cu    0.00043    0.00166    0.04494
 39 Cu    0.00106    0.00179    0.04736
 40 Cu   -0.00880   -0.00491   -0.05169
 41 Cu    0.00313   -0.00870   -0.03972
 42 Cu    0.00531   -0.00814   -0.03850
 43 Cu    0.00228    0.00068   -0.00154
 44 Cu    0.00144   -0.00209   -0.00021
 45 Cu    0.00036   -0.00033    0.00081
 46 Cu    0.00218    0.00458   -0.00061
 47 Cu    0.00129    0.00339   -0.00167
 48 H     0.02127   -0.02404   -0.01107
 49 H    -0.00968    0.00269    0.00663
 50 H    -0.02266   -0.00078    0.01067
 51 H     0.05517   -0.00520   -0.00645
 52 H     0.00067    0.00209   -0.01685
 53 H     0.03324    0.04801   -0.00555
 54 H     0.00525    0.01001   -0.03116
 55 H     0.01654    0.02704    0.01763
 56 H    -0.01417    0.01762   -0.00762
 57 H    -0.02360    0.03453   -0.01443
 58 H     0.00331    0.00439   -0.00086
 59 H    -0.00958    0.00048    0.01205
 60 H     0.00630    0.00374   -0.00755
 61 H    -0.00175    0.00049   -0.00422
 62 H     0.03752    0.05734   -0.00858
 63 H     0.00501    0.00433   -0.04265
 64 H    -0.00919   -0.02692   -0.00786
 65 H     0.00251    0.00755    0.00477
 66 O     0.03509   -0.06759   -0.01403
 67 O    -0.07018    0.02341    0.01742
 68 O    -0.04997   -0.08809    0.06051
 69 O     0.02485   -0.06242   -0.03018
 70 O     0.00171    0.02325   -0.01282
 71 O    -0.00089    0.01620    0.00938
 72 O    -0.03067   -0.06610    0.03867
 73 O     0.01407    0.02638    0.00216
 74 Cu   -0.00068    0.00106    0.04045
 75 Cu    0.00116    0.00287    0.04729
 76 Cu    0.00175    0.00185    0.04438
 77 Cu    0.00022    0.00022    0.04505
 78 Cu   -0.00154   -0.00335   -0.03080
 79 Cu    0.01127   -0.00295   -0.05295
 80 Cu   -0.00406   -0.02164   -0.03780
 81 Cu   -0.00095   -0.01062   -0.02264
 82 Cu    0.00090   -0.00179   -0.00286
 83 Cu    0.00069   -0.00144   -0.00118
 84 Cu   -0.00156   -0.00042   -0.00155
 85 Cu    0.00076   -0.00111   -0.00208
 86 Cu    0.00017   -0.00344    0.00235
 87 Cu    0.00208   -0.00164    0.00375
 88 Cu   -0.00083    0.00161   -0.00175
 89 Cu   -0.00042   -0.00043    0.00208
 90 Cu   -0.00066   -0.00045    0.04805
 91 Cu   -0.00012    0.00152    0.04004
 92 Cu    0.00160    0.00211    0.04002
 93 Cu    0.00069   -0.00101    0.04667
 94 Cu   -0.00713   -0.01825   -0.03202
 95 Cu   -0.00060   -0.01132   -0.02432
 96 Cu   -0.01001   -0.00410   -0.03837
 97 Cu   -0.00166    0.00135    0.00103
 98 Cu   -0.00273   -0.00011   -0.00006
 99 Cu   -0.00093    0.00111   -0.00119
100 Cu    0.00001    0.00170   -0.00297
101 Cu    0.00003    0.00226   -0.00017
102 Cu    0.00038    0.00352    0.00168
103 Cu   -0.00304    0.00069    0.00269
104 Cu    0.00028   -0.00012    0.04683
105 Cu   -0.00086    0.00339    0.03932
106 Cu   -0.01108   -0.00377   -0.03556
107 Cu   -0.00518    0.00501   -0.05025
108 Cu    0.00242    0.00057    0.00070
109 Cu    0.00157   -0.00032    0.00203
110 Cu    0.00197    0.00005    0.00716
111 Cu    0.00036   -0.00097   -0.00015
112 Cu    0.00136    0.00149    0.04336
113 Cu    0.00204    0.00020    0.04561
114 Cu   -0.00496   -0.01484   -0.05804
115 Cu    0.01176   -0.00787   -0.04741
116 Cu    0.00668   -0.00979   -0.03495
117 Cu    0.00220    0.00131    0.00294
118 Cu   -0.00131    0.00075    0.00267
119 Cu   -0.00003    0.00027    0.00389
120 Cu    0.00120    0.00119    0.00043
121 Cu    0.00015   -0.00077   -0.00309
122 H    -0.03143    0.04859   -0.00097
123 H     0.01741   -0.01075    0.04825
124 H     0.00716    0.00236   -0.00567
125 H    -0.02308    0.00222    0.00570
126 H    -0.02561   -0.00519   -0.00189
127 H    -0.00514    0.01516    0.00280
128 H     0.00578    0.00747   -0.00203
129 H    -0.00470    0.00452   -0.00540
130 H    -0.00282   -0.01161    0.00334
131 H     0.00221   -0.00481    0.01428
132 H    -0.00924    0.00019   -0.00624
133 H    -0.02110    0.00348   -0.00263
134 H    -0.00614    0.00121    0.02087
135 H     0.01560    0.02527   -0.00117
136 H     0.00370    0.00106   -0.03360
137 H     0.00598    0.02094    0.00389
138 H    -0.01255    0.00592   -0.01180
139 O    -0.02733    0.05206   -0.05406
140 O    -0.01439    0.00595    0.01106
141 O    -0.03254   -0.02326    0.04715
142 O    -0.01749    0.02232    0.00439
143 O     0.03162   -0.02246    0.00108
144 O     0.04602    0.01424   -0.00885
145 O     0.02407   -0.00067   -0.00854
146 O     0.00756   -0.06574    0.00791

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160722    1.468402   14.188749    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443508    3.690643   14.188866    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729959    1.472439   14.195583    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015769    3.692627   14.196086    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291932    4.422084   16.310759    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012365    2.201435   16.307346    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721561    4.424959   16.281173    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437402    2.195584   16.302810    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728062    5.923641   14.196146    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015473    8.144497   14.196172    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293716    5.916863   14.193285    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581354    8.150837   14.182761    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579862    6.653028   16.257949    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292013    8.876344   16.303424    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008638    6.651048   16.307959    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297485    1.467275   14.193630    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583234    3.699280   14.193800    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153335    4.423849   16.279591    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583790    2.197976   16.276601    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160107    5.921169   14.188694    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442275    8.142621   14.189402    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721322    8.877833   16.278577    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436011    6.647182   16.306379    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151647    8.874670   16.281934    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301335    1.754148   19.693474    ( 0.0000,  0.0000,  0.0000)
  49 H      7.410702    2.650453   18.550303    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129586    2.364953   20.083428    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053056    4.555893   19.679392    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200412    4.497316   18.579503    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767767    4.005839   19.690018    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380525    4.879169   18.536341    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697507    1.423335   20.057955    ( 0.0000,  0.0000,  0.0000)
  56 H      4.622632    3.142467   20.071867    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357369    6.174771   19.667458    ( 0.0000,  0.0000,  0.0000)
  58 H      7.553477    6.919593   18.583096    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796671    6.870345   20.004130    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053043    9.022150   19.663279    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210107    8.872986   18.585135    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791377    8.469852   19.703821    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358533    9.361128   18.543039    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891198    5.932170   20.284114    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814174    7.507283   20.297674    ( 0.0000,  0.0000,  0.0000)
  66 O      7.510990    2.568293   19.556055    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058405    4.455869   19.579556    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327304    0.409443   19.556734    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132545    2.293692   20.444374    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738517    6.959367   19.568794    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061442    8.948618   19.581229    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325351    4.843346   19.550267    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354121    6.739403   20.646813    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873926    1.472098   14.183904    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154959    3.693418   14.193276    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444152    1.472520   14.195503    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731995    3.689958   14.194596    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008323    4.419995   16.317273    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725983    2.199326   16.316106    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442240    4.425905   16.269495    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151846    2.196063   16.300408    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446321    5.925012   14.193851    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730839    8.144310   14.198370    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009692    5.915669   14.199129    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291708    8.146816   14.191552    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294070    6.649295   16.287918    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006074    8.871411   16.324636    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726380    6.652265   16.316998    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009535    1.462905   14.200393    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292980    3.694239   14.190696    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864771    4.424829   16.292464    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294990    2.196307   16.287843    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875374    5.919966   14.190413    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158825    8.146029   14.183449    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438093    8.879394   16.282889    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154926    6.654723   16.290087    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865709    8.878146   16.265723    ( 0.0000,  0.0000,  0.0000)
 122 H      8.080156    1.721754   19.659385    ( 0.0000,  0.0000,  0.0000)
 123 H     15.006268    2.622869   18.574595    ( 0.0000,  0.0000,  0.0000)
 124 H     13.647448    2.426838   20.128092    ( 0.0000,  0.0000,  0.0000)
 125 H     10.524436    4.570155   19.729024    ( 0.0000,  0.0000,  0.0000)
 126 H     11.733735    4.461819   18.555604    ( 0.0000,  0.0000,  0.0000)
 127 H      8.610657    3.932534   19.849619    ( 0.0000,  0.0000,  0.0000)
 128 H     12.269546    1.509603   20.058933    ( 0.0000,  0.0000,  0.0000)
 129 H     12.139407    3.292459   20.012825    ( 0.0000,  0.0000,  0.0000)
 130 H      8.702279    5.548707   19.835555    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072148    7.073071   18.550872    ( 0.0000,  0.0000,  0.0000)
 132 H     13.842762    6.775858   20.059951    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721429    8.982607   19.640135    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896823    8.902950   18.556246    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538512    8.406182   19.661439    ( 0.0000,  0.0000,  0.0000)
 136 H      9.104697    9.345081   18.523360    ( 0.0000,  0.0000,  0.0000)
 137 H     12.371420    5.849378   20.059706    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329509    7.549963   20.085366    ( 0.0000,  0.0000,  0.0000)
 139 O     15.142448    2.586041   19.579994    ( 0.0000,  0.0000,  0.0000)
 140 O     11.621730    4.465988   19.562339    ( 0.0000,  0.0000,  0.0000)
 141 O      9.076936    0.373024   19.535069    ( 0.0000,  0.0000,  0.0000)
 142 O     12.652307    2.387942   20.434322    ( 0.0000,  0.0000,  0.0000)
 143 O     15.186469    7.010397   19.562226    ( 0.0000,  0.0000,  0.0000)
 144 O     11.745987    8.916085   19.562836    ( 0.0000,  0.0000,  0.0000)
 145 O      9.220542    4.702876   20.054973    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833625    6.701768   20.436378    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:34:01  -4.91   +inf  -537.191251    3             
iter:   2  07:34:58  -5.77  -3.70  -537.190509    3             
iter:   3  07:35:56  -6.25  -3.91  -537.190001    3             
iter:   4  07:36:53  -6.33  -3.99  -537.189920    3             
iter:   5  07:37:50  -6.46  -4.22  -537.189729    3             
iter:   6  07:38:48  -6.72  -4.34  -537.189653    2             
iter:   7  07:39:45  -7.38  -4.44  -537.189661    2             
iter:   8  07:40:42  -6.67  -4.54  -537.189763    2             
iter:   9  07:41:40  -7.64  -4.80  -537.189766    2             

Converged after 9 iterations.

Dipole moment: (91.475298, -17.634516, 0.954704) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.734567
Potential:     +923.809012
External:        +0.000000
XC:            -249.586382
Entropy (-ST):   -1.071604
Local:          +21.857972
--------------------------
Free energy:   -537.725568
Extrapolated:  -537.189766

Fermi level: -1.93641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02622    0.35528
  0   592     -2.01094    0.33907
  0   593     -1.91645    0.22513
  0   594     -1.89969    0.20461

  1   591     -2.08148    0.40505
  1   592     -2.01680    0.34540
  1   593     -1.99323    0.31917
  1   594     -1.98089    0.30470


No gap

Forces in eV/Ang:
  0 Cu   -0.00114   -0.00049    0.03638
  1 Cu    0.00149    0.00374    0.04734
  2 Cu    0.00202   -0.00016    0.04412
  3 Cu    0.00135    0.00083    0.04634
  4 Cu    0.00401   -0.00820   -0.04477
  5 Cu    0.00717   -0.00844   -0.03581
  6 Cu   -0.00267   -0.00778   -0.02829
  7 Cu   -0.00763   -0.01171   -0.02817
  8 Cu   -0.00086    0.00099    0.00282
  9 Cu   -0.00210    0.00085   -0.00083
 10 Cu   -0.00018   -0.00066   -0.00126
 11 Cu   -0.00017   -0.00020   -0.00349
 12 Cu    0.00310   -0.00030    0.00158
 13 Cu    0.00318   -0.00218    0.00556
 14 Cu   -0.00045    0.00098    0.00108
 15 Cu   -0.00298   -0.00104    0.00333
 16 Cu   -0.00083    0.00086    0.04631
 17 Cu   -0.00181    0.00093    0.03621
 18 Cu    0.00278    0.00050    0.03831
 19 Cu    0.00049   -0.00045    0.04104
 20 Cu   -0.01362   -0.01558   -0.04562
 21 Cu   -0.01091   -0.01122   -0.02812
 22 Cu   -0.00482   -0.00250   -0.03381
 23 Cu   -0.00009    0.00022   -0.00117
 24 Cu    0.00031   -0.00073    0.00020
 25 Cu   -0.00045    0.00041   -0.00093
 26 Cu    0.00030    0.00121    0.00248
 27 Cu    0.00030    0.00196    0.00399
 28 Cu    0.00201    0.00043    0.00506
 29 Cu    0.00177    0.00094    0.00302
 30 Cu    0.00115   -0.00009    0.04568
 31 Cu   -0.00035    0.00180    0.03788
 32 Cu   -0.01053    0.00182   -0.05967
 33 Cu   -0.00718   -0.00573   -0.05249
 34 Cu    0.00033   -0.00039   -0.00027
 35 Cu    0.00020   -0.00115    0.00033
 36 Cu   -0.00156   -0.00086    0.00114
 37 Cu    0.00174   -0.00101    0.00053
 38 Cu    0.00046    0.00146    0.04458
 39 Cu    0.00121    0.00249    0.04682
 40 Cu   -0.00857   -0.00493   -0.05158
 41 Cu    0.00349   -0.00904   -0.03888
 42 Cu    0.00603   -0.00782   -0.03800
 43 Cu    0.00147    0.00030    0.00006
 44 Cu    0.00090   -0.00058    0.00040
 45 Cu    0.00095   -0.00072    0.00333
 46 Cu    0.00068    0.00120    0.00147
 47 Cu    0.00047    0.00075    0.00330
 48 H     0.00971   -0.00979   -0.00703
 49 H    -0.00714    0.00257   -0.00484
 50 H    -0.00391   -0.00150    0.00066
 51 H     0.02706   -0.00262   -0.00311
 52 H     0.00350    0.00326   -0.02096
 53 H     0.01712    0.02327   -0.00288
 54 H     0.00340    0.00629   -0.01761
 55 H     0.00525    0.00599    0.00422
 56 H    -0.00311    0.00061   -0.00255
 57 H    -0.00683    0.00947   -0.00808
 58 H     0.00409    0.00026   -0.00271
 59 H    -0.00343    0.00101    0.00432
 60 H     0.00203    0.00340   -0.00568
 61 H    -0.00179    0.00007   -0.00175
 62 H     0.01110    0.01627   -0.00142
 63 H     0.00328    0.00224   -0.00479
 64 H    -0.00345   -0.01321   -0.00364
 65 H     0.00257    0.00454    0.00274
 66 O     0.00610   -0.01708    0.00181
 67 O    -0.03159    0.01390    0.02470
 68 O    -0.01275   -0.02385    0.00252
 69 O    -0.00550   -0.00207   -0.00828
 70 O    -0.00722    0.01270   -0.00184
 71 O     0.00066    0.01889    0.00299
 72 O    -0.01038   -0.02667    0.01848
 73 O     0.00230    0.01191    0.00480
 74 Cu   -0.00022    0.00092    0.03989
 75 Cu    0.00110    0.00266    0.04662
 76 Cu    0.00174    0.00173    0.04365
 77 Cu    0.00027    0.00035    0.04454
 78 Cu   -0.00170   -0.00322   -0.03070
 79 Cu    0.01170   -0.00338   -0.05313
 80 Cu   -0.00419   -0.02172   -0.03692
 81 Cu   -0.00120   -0.01066   -0.02205
 82 Cu   -0.00030   -0.00091    0.00005
 83 Cu    0.00085   -0.00072    0.00086
 84 Cu    0.00008    0.00003    0.00023
 85 Cu    0.00054   -0.00035    0.00053
 86 Cu    0.00066   -0.00103    0.00223
 87 Cu    0.00047   -0.00074    0.00297
 88 Cu   -0.00066    0.00073    0.00082
 89 Cu   -0.00130   -0.00022    0.00339
 90 Cu   -0.00127   -0.00044    0.04734
 91 Cu   -0.00041    0.00237    0.03902
 92 Cu    0.00144    0.00238    0.03947
 93 Cu    0.00068   -0.00075    0.04601
 94 Cu   -0.00794   -0.01843   -0.03198
 95 Cu   -0.00121   -0.01103   -0.02358
 96 Cu   -0.01044   -0.00426   -0.03698
 97 Cu   -0.00018    0.00013    0.00092
 98 Cu   -0.00111    0.00045    0.00096
 99 Cu   -0.00009    0.00028    0.00011
100 Cu    0.00105    0.00150   -0.00005
101 Cu   -0.00016    0.00141    0.00237
102 Cu    0.00007    0.00054    0.00272
103 Cu   -0.00181    0.00041    0.00321
104 Cu    0.00049   -0.00018    0.04567
105 Cu   -0.00108    0.00252    0.03841
106 Cu   -0.01117   -0.00337   -0.03510
107 Cu   -0.00531    0.00499   -0.05012
108 Cu    0.00173    0.00058    0.00088
109 Cu    0.00139    0.00009    0.00175
110 Cu    0.00108   -0.00013    0.00500
111 Cu    0.00077    0.00057    0.00215
112 Cu    0.00133    0.00155    0.04224
113 Cu    0.00235    0.00009    0.04444
114 Cu   -0.00450   -0.01497   -0.05682
115 Cu    0.01168   -0.00797   -0.04668
116 Cu    0.00728   -0.00963   -0.03380
117 Cu    0.00071    0.00002    0.00163
118 Cu    0.00000    0.00084    0.00215
119 Cu   -0.00104   -0.00003    0.00510
120 Cu    0.00097    0.00090    0.00250
121 Cu   -0.00018    0.00102    0.00449
122 H    -0.01246    0.01549   -0.00038
123 H     0.00876   -0.00625    0.02045
124 H    -0.01149    0.00481    0.00181
125 H    -0.01277    0.00115    0.00524
126 H    -0.01817   -0.00429   -0.00368
127 H    -0.00609    0.00492    0.00105
128 H     0.00094    0.00704   -0.00068
129 H    -0.00755    0.01165   -0.00842
130 H     0.00147   -0.01025    0.00136
131 H     0.00254   -0.00375    0.01691
132 H    -0.00778   -0.00193   -0.00309
133 H    -0.00084    0.00205   -0.00247
134 H    -0.00314    0.00111    0.00859
135 H     0.00486    0.00782    0.00032
136 H     0.00161   -0.00104   -0.00424
137 H    -0.00517   -0.00310   -0.00583
138 H    -0.00665   -0.00106   -0.00554
139 O    -0.00801    0.02134   -0.01870
140 O    -0.01473    0.00497    0.01152
141 O    -0.00862   -0.00251    0.00658
142 O     0.02307    0.00082    0.00321
143 O     0.00111    0.00183   -0.01075
144 O     0.00727    0.00761    0.00449
145 O     0.01029    0.00781   -0.00651
146 O     0.01608   -0.01249    0.00997

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.160920    1.468490   14.188827    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443608    3.690694   14.189167    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729988    1.472446   14.195830    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015654    3.692490   14.196226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291838    4.422185   16.310671    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012635    2.201863   16.308027    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721617    4.425254   16.281692    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437389    2.196006   16.303172    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728182    5.923714   14.196215    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015390    8.144567   14.196406    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293592    5.916889   14.193139    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581204    8.150960   14.183023    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579833    6.653179   16.258071    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292460    8.876345   16.304125    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008897    6.650725   16.308536    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297248    1.467247   14.193954    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583055    3.699078   14.193692    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153596    4.424173   16.279785    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583740    2.198071   16.276630    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160343    5.921301   14.188815    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442488    8.142749   14.189484    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721486    8.877702   16.279081    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436214    6.646937   16.306655    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151777    8.874535   16.281952    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302189    1.754296   19.692654    ( 0.0000,  0.0000,  0.0000)
  49 H      7.408222    2.649734   18.550023    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129771    2.365366   20.083834    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053808    4.557450   19.680227    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200331    4.498258   18.579544    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768190    4.006005   19.690087    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380746    4.879981   18.536577    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697722    1.423517   20.057556    ( 0.0000,  0.0000,  0.0000)
  56 H      4.622497    3.142204   20.071960    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356962    6.174991   19.667079    ( 0.0000,  0.0000,  0.0000)
  58 H      7.553714    6.921100   18.583825    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796522    6.870182   20.005271    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053176    9.023917   19.662540    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210497    8.873337   18.585061    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792239    8.470559   19.704212    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359265    9.360966   18.542700    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891142    5.931930   20.284472    ( 0.0000,  0.0000,  0.0000)
  65 H      4.813690    7.507704   20.299487    ( 0.0000,  0.0000,  0.0000)
  66 O      7.510681    2.568570   19.555370    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058075    4.457129   19.580124    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327832    0.409619   19.556364    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132125    2.295153   20.445045    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738175    6.960041   19.569405    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061818    8.949770   19.581233    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325385    4.843878   19.550707    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354151    6.739391   20.647963    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873761    1.472056   14.184176    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155030    3.693396   14.193194    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444303    1.472562   14.195675    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732001    3.690060   14.194727    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008526    4.420294   16.317187    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725937    2.199436   16.316075    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442253    4.426013   16.269414    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151887    2.196133   16.300383    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446341    5.925013   14.193861    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730887    8.144418   14.198532    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009803    5.915777   14.199179    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291992    8.146966   14.191693    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294197    6.649317   16.288161    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006053    8.871265   16.324388    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726254    6.652338   16.316975    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009642    1.463005   14.200404    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293237    3.694408   14.190765    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864831    4.424928   16.292038    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295256    2.196637   16.287578    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875237    5.919944   14.190169    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158849    8.146168   14.183700    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437983    8.879323   16.283261    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154997    6.654851   16.290165    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865703    8.878223   16.266312    ( 0.0000,  0.0000,  0.0000)
 122 H      8.079270    1.722070   19.658812    ( 0.0000,  0.0000,  0.0000)
 123 H     15.006813    2.622133   18.574393    ( 0.0000,  0.0000,  0.0000)
 124 H     13.647761    2.430471   20.127593    ( 0.0000,  0.0000,  0.0000)
 125 H     10.518878    4.570748   19.731758    ( 0.0000,  0.0000,  0.0000)
 126 H     11.727652    4.460713   18.555780    ( 0.0000,  0.0000,  0.0000)
 127 H      8.609120    3.933481   19.849379    ( 0.0000,  0.0000,  0.0000)
 128 H     12.271252    1.512851   20.060478    ( 0.0000,  0.0000,  0.0000)
 129 H     12.137675    3.296793   20.011638    ( 0.0000,  0.0000,  0.0000)
 130 H      8.701865    5.549382   19.835159    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072095    7.072474   18.550635    ( 0.0000,  0.0000,  0.0000)
 132 H     13.841623    6.773657   20.059126    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721845    8.983208   19.640929    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896602    8.903468   18.557872    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538250    8.407047   19.662166    ( 0.0000,  0.0000,  0.0000)
 136 H      9.103822    9.345085   18.523014    ( 0.0000,  0.0000,  0.0000)
 137 H     12.369694    5.847560   20.058211    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329206    7.548159   20.085795    ( 0.0000,  0.0000,  0.0000)
 139 O     15.143121    2.587293   19.578524    ( 0.0000,  0.0000,  0.0000)
 140 O     11.617706    4.465978   19.563132    ( 0.0000,  0.0000,  0.0000)
 141 O      9.076279    0.373594   19.535640    ( 0.0000,  0.0000,  0.0000)
 142 O     12.652781    2.391108   20.434053    ( 0.0000,  0.0000,  0.0000)
 143 O     15.186084    7.010368   19.562059    ( 0.0000,  0.0000,  0.0000)
 144 O     11.746150    8.916539   19.564037    ( 0.0000,  0.0000,  0.0000)
 145 O      9.219201    4.703519   20.055809    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833518    6.698337   20.436065    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:43:16  -4.79   +inf  -537.194630    2             
iter:   2  07:44:13  -5.02  -3.47  -537.194232    2             
iter:   3  07:45:10  -5.86  -3.58  -537.190356    2             
iter:   4  07:46:07  -5.75  -4.11  -537.190473    2             
iter:   5  07:47:05  -6.40  -4.29  -537.190566    3             
iter:   6  07:48:02  -6.86  -4.28  -537.190356    2             
iter:   7  07:48:59  -6.38  -4.46  -537.190237    2             
iter:   8  07:49:57  -7.06  -4.71  -537.190229    2             
iter:   9  07:50:54  -7.22  -4.80  -537.190203    1             
iter:  10  07:51:51  -7.22  -4.84  -537.190242    2             
iter:  11  07:52:49  -8.38  -4.99  -537.190213    2             

Converged after 11 iterations.

Dipole moment: (91.453159, -17.761919, 0.957231) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.563528
Potential:     +923.655577
External:        +0.000000
XC:            -249.595113
Entropy (-ST):   -1.071758
Local:          +21.848729
--------------------------
Free energy:   -537.726092
Extrapolated:  -537.190213

Fermi level: -1.93612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02580    0.35515
  0   592     -2.01071    0.33915
  0   593     -1.91640    0.22544
  0   594     -1.89929    0.20448

  1   591     -2.08121    0.40507
  1   592     -2.01641    0.34530
  1   593     -1.99282    0.31904
  1   594     -1.98088    0.30503


No gap

Forces in eV/Ang:
  0 Cu   -0.00105   -0.00050    0.03505
  1 Cu    0.00139    0.00369    0.04576
  2 Cu    0.00205   -0.00021    0.04286
  3 Cu    0.00137    0.00091    0.04495
  4 Cu    0.00372   -0.00828   -0.04524
  5 Cu    0.00738   -0.00826   -0.03683
  6 Cu   -0.00319   -0.00808   -0.02931
  7 Cu   -0.00782   -0.01160   -0.02864
  8 Cu   -0.00100    0.00091    0.00145
  9 Cu   -0.00174    0.00126   -0.00386
 10 Cu   -0.00008   -0.00059   -0.00183
 11 Cu   -0.00059    0.00083   -0.00598
 12 Cu    0.00525   -0.00023   -0.00202
 13 Cu    0.00107   -0.00556    0.00028
 14 Cu   -0.00029   -0.00060   -0.00381
 15 Cu   -0.00200   -0.00413   -0.00245
 16 Cu   -0.00089    0.00084    0.04470
 17 Cu   -0.00184    0.00089    0.03473
 18 Cu    0.00268    0.00044    0.03679
 19 Cu    0.00055   -0.00051    0.03951
 20 Cu   -0.01377   -0.01512   -0.04648
 21 Cu   -0.01121   -0.01162   -0.02912
 22 Cu   -0.00519   -0.00277   -0.03569
 23 Cu   -0.00030    0.00007   -0.00218
 24 Cu    0.00120   -0.00114   -0.00004
 25 Cu    0.00009    0.00072   -0.00113
 26 Cu    0.00132    0.00079    0.00024
 27 Cu    0.00209    0.00010   -0.00114
 28 Cu   -0.00174    0.00096   -0.00164
 29 Cu    0.00081    0.00433   -0.00346
 30 Cu    0.00110   -0.00008    0.04417
 31 Cu   -0.00045    0.00189    0.03612
 32 Cu   -0.01076    0.00201   -0.05988
 33 Cu   -0.00677   -0.00555   -0.05329
 34 Cu    0.00066   -0.00113   -0.00303
 35 Cu    0.00092    0.00016   -0.00121
 36 Cu   -0.00277   -0.00223   -0.00317
 37 Cu    0.00273   -0.00026   -0.00269
 38 Cu    0.00045    0.00149    0.04311
 39 Cu    0.00116    0.00238    0.04541
 40 Cu   -0.00855   -0.00491   -0.05230
 41 Cu    0.00355   -0.00895   -0.03987
 42 Cu    0.00611   -0.00806   -0.03848
 43 Cu    0.00104    0.00060   -0.00218
 44 Cu    0.00075   -0.00140   -0.00037
 45 Cu    0.00083    0.00061   -0.00283
 46 Cu    0.00066    0.00445   -0.00392
 47 Cu    0.00090    0.00271   -0.00274
 48 H    -0.00950    0.01870   -0.00716
 49 H    -0.00824    0.00188   -0.01600
 50 H    -0.01651    0.00576    0.00738
 51 H    -0.00622    0.00197   -0.00109
 52 H    -0.00232    0.00356   -0.00146
 53 H     0.01719    0.02520   -0.00490
 54 H     0.00337    0.00556   -0.00770
 55 H     0.01193    0.02830    0.01652
 56 H    -0.01261    0.02346   -0.00965
 57 H    -0.00253    0.00419   -0.00293
 58 H    -0.00349    0.00264   -0.00997
 59 H    -0.00555    0.00306    0.00004
 60 H     0.00880    0.00474   -0.00219
 61 H     0.00170    0.00192    0.00079
 62 H     0.00093    0.00089   -0.00054
 63 H     0.00206   -0.00031   -0.00818
 64 H     0.00288    0.00304    0.00191
 65 H     0.00984   -0.00825    0.00797
 66 O     0.00246   -0.00691    0.01727
 67 O     0.00919    0.00228   -0.00496
 68 O    -0.00881   -0.00635    0.00989
 69 O     0.01786   -0.07229   -0.02305
 70 O    -0.00124    0.00440    0.01152
 71 O    -0.00545    0.00686    0.00417
 72 O    -0.01133   -0.02992    0.01042
 73 O    -0.01185    0.01202   -0.01852
 74 Cu   -0.00023    0.00090    0.03807
 75 Cu    0.00118    0.00270    0.04492
 76 Cu    0.00171    0.00178    0.04198
 77 Cu    0.00034    0.00038    0.04285
 78 Cu   -0.00138   -0.00341   -0.03182
 79 Cu    0.01155   -0.00313   -0.05327
 80 Cu   -0.00393   -0.02148   -0.03786
 81 Cu   -0.00100   -0.01069   -0.02303
 82 Cu    0.00101   -0.00132   -0.00325
 83 Cu    0.00009   -0.00101   -0.00109
 84 Cu   -0.00117   -0.00058   -0.00212
 85 Cu    0.00170   -0.00056   -0.00237
 86 Cu   -0.00023   -0.00248   -0.00191
 87 Cu    0.00227   -0.00114   -0.00065
 88 Cu   -0.00077    0.00102   -0.00293
 89 Cu   -0.00159    0.00048   -0.00036
 90 Cu   -0.00121   -0.00046    0.04585
 91 Cu   -0.00039    0.00228    0.03759
 92 Cu    0.00156    0.00231    0.03779
 93 Cu    0.00065   -0.00082    0.04439
 94 Cu   -0.00765   -0.01816   -0.03243
 95 Cu   -0.00087   -0.01094   -0.02467
 96 Cu   -0.01012   -0.00397   -0.03776
 97 Cu   -0.00071    0.00136   -0.00104
 98 Cu   -0.00138   -0.00010   -0.00138
 99 Cu   -0.00007    0.00082   -0.00171
100 Cu   -0.00009    0.00066   -0.00278
101 Cu    0.00001    0.00182   -0.00427
102 Cu    0.00131    0.00311   -0.00070
103 Cu   -0.00121    0.00007   -0.00123
104 Cu    0.00045   -0.00019    0.04414
105 Cu   -0.00105    0.00263    0.03679
106 Cu   -0.01095   -0.00340   -0.03605
107 Cu   -0.00536    0.00451   -0.05132
108 Cu    0.00185    0.00062   -0.00033
109 Cu    0.00047    0.00008   -0.00006
110 Cu    0.00089    0.00034    0.00230
111 Cu   -0.00028   -0.00208   -0.00460
112 Cu    0.00131    0.00153    0.04053
113 Cu    0.00238    0.00005    0.04281
114 Cu   -0.00461   -0.01429   -0.05744
115 Cu    0.01183   -0.00768   -0.04730
116 Cu    0.00742   -0.00969   -0.03545
117 Cu    0.00136    0.00132    0.00221
118 Cu   -0.00085    0.00023   -0.00001
119 Cu   -0.00027    0.00066   -0.00062
120 Cu   -0.00074   -0.00048   -0.00217
121 Cu    0.00042    0.00015   -0.00264
122 H    -0.00375    0.00566   -0.00069
123 H     0.00207    0.00032   -0.02316
124 H    -0.01462    0.00637    0.00233
125 H    -0.01438   -0.00096    0.00526
126 H    -0.02427   -0.00382    0.00839
127 H    -0.00560    0.00197   -0.00103
128 H    -0.00785   -0.00751   -0.00860
129 H    -0.01028    0.01055   -0.00425
130 H    -0.00535    0.00489   -0.00162
131 H     0.00138   -0.00054    0.01793
132 H     0.00257   -0.00824   -0.00608
133 H    -0.00526    0.00320    0.00316
134 H     0.00207    0.00163   -0.00189
135 H    -0.00099    0.00080    0.00487
136 H     0.00122   -0.00183    0.02384
137 H    -0.00578   -0.01592   -0.00895
138 H     0.00771   -0.02483    0.00781
139 O     0.01988   -0.02248    0.03532
140 O    -0.01376    0.00245   -0.00668
141 O     0.00222    0.00777   -0.02652
142 O     0.02817    0.04407    0.00430
143 O     0.00310    0.01008   -0.01272
144 O     0.01569   -0.00470    0.01775
145 O     0.00585   -0.00240    0.00286
146 O    -0.01812    0.02682    0.00437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OHu    Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163234    1.469465   14.189581    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444768    3.691357   14.192216    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730329    1.472363   14.198392    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013997    3.690988   14.197063    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290820    4.423439   16.308708    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015637    2.206838   16.315260    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722092    4.428745   16.287196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436900    2.200884   16.306758    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729474    5.924668   14.196653    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014340    8.145276   14.198824    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291713    5.917285   14.190696    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579416    8.152488   14.185346    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579404    6.654555   16.257960    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297267    8.876337   16.311212    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011758    6.647203   16.314639    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294232    1.466673   14.197074    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580690    3.696704   14.191915    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156582    4.427644   16.281587    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582901    2.199383   16.275849    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163321    5.922873   14.189779    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445045    8.144061   14.190118    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723301    8.876187   16.284269    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438817    6.644344   16.309275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153280    8.873619   16.281622    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309159    1.761843   19.682208    ( 0.0000,  0.0000,  0.0000)
  49 H      7.374100    2.639457   18.543554    ( 0.0000,  0.0000,  0.0000)
  50 H      6.130154    2.369650   20.089618    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062308    4.578538   19.690783    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197845    4.509354   18.578771    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773892    4.010305   19.689990    ( 0.0000,  0.0000,  0.0000)
  54 H      1.383821    4.891084   18.539453    ( 0.0000,  0.0000,  0.0000)
  55 H      4.701981    1.427453   20.052929    ( 0.0000,  0.0000,  0.0000)
  56 H      4.618243    3.140775   20.070425    ( 0.0000,  0.0000,  0.0000)
  57 H      0.350945    6.178663   19.662083    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554960    6.940620   18.590487    ( 0.0000,  0.0000,  0.0000)
  59 H      6.793173    6.867065   20.017941    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055170    9.043859   19.652960    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214354    8.872191   18.584846    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800627    8.477270   19.708939    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368689    9.359285   18.538652    ( 0.0000,  0.0000,  0.0000)
  64 H      4.892562    5.926664   20.286993    ( 0.0000,  0.0000,  0.0000)
  65 H      4.807049    7.509391   20.321947    ( 0.0000,  0.0000,  0.0000)
  66 O      7.505322    2.572383   19.549525    ( 0.0000,  0.0000,  0.0000)
  67 O      4.056743    4.469799   19.585186    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335733    0.415615   19.551165    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128760    2.298013   20.450489    ( 0.0000,  0.0000,  0.0000)
  70 O      7.732975    6.966160   19.577068    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065872    8.958853   19.579262    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324645    4.848630   19.556169    ( 0.0000,  0.0000,  0.0000)
  73 O      5.352633    6.735442   20.660356    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.871720    1.471323   14.186739    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155686    3.693046   14.191588    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445819    1.472890   14.197128    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732256    3.691281   14.195587    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.011213    4.423472   16.314956    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725972    2.200753   16.314938    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442322    4.427378   16.267531    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152296    2.197170   16.299156    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446452    5.925269   14.193326    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731200    8.145644   14.199858    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.011140    5.917177   14.199111    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.295338    8.148711   14.192787    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295631    6.649605   16.290414    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005829    8.870218   16.320447    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.724579    6.653233   16.315240    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011064    1.464215   14.200186    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.296472    3.696297   14.191266    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865424    4.426124   16.286307    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298354    2.200395   16.282994    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873565    5.919870   14.186744    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158842    8.147785   14.186172    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.436785    8.878463   16.286743    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155742    6.656002   16.289432    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865507    8.878917   16.272203    ( 0.0000,  0.0000,  0.0000)
 122 H      8.068303    1.723945   19.650622    ( 0.0000,  0.0000,  0.0000)
 123 H     15.012061    2.613148   18.566823    ( 0.0000,  0.0000,  0.0000)
 124 H     13.646425    2.481141   20.122535    ( 0.0000,  0.0000,  0.0000)
 125 H     10.435354    4.577682   19.770401    ( 0.0000,  0.0000,  0.0000)
 126 H     11.637969    4.443893   18.559827    ( 0.0000,  0.0000,  0.0000)
 127 H      8.586254    3.943420   19.847395    ( 0.0000,  0.0000,  0.0000)
 128 H     12.289805    1.555599   20.079978    ( 0.0000,  0.0000,  0.0000)
 129 H     12.106820    3.358745   19.995543    ( 0.0000,  0.0000,  0.0000)
 130 H      8.692908    5.558995   19.831205    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070864    7.064436   18.548691    ( 0.0000,  0.0000,  0.0000)
 132 H     13.827698    6.741112   20.046660    ( 0.0000,  0.0000,  0.0000)
 133 H     10.725655    8.989244   19.652134    ( 0.0000,  0.0000,  0.0000)
 134 H     11.894567    8.909541   18.578570    ( 0.0000,  0.0000,  0.0000)
 135 H      8.531893    8.416725   19.671303    ( 0.0000,  0.0000,  0.0000)
 136 H      9.091513    9.343838   18.521851    ( 0.0000,  0.0000,  0.0000)
 137 H     12.344958    5.820881   20.038124    ( 0.0000,  0.0000,  0.0000)
 138 H     12.327150    7.519071   20.093621    ( 0.0000,  0.0000,  0.0000)
 139 O     15.154178    2.598572   19.567536    ( 0.0000,  0.0000,  0.0000)
 140 O     11.556362    4.463342   19.572854    ( 0.0000,  0.0000,  0.0000)
 141 O      9.064558    0.380306   19.538534    ( 0.0000,  0.0000,  0.0000)
 142 O     12.656888    2.444732   20.431488    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182176    7.008075   19.558002    ( 0.0000,  0.0000,  0.0000)
 144 O     11.750629    8.920158   19.581739    ( 0.0000,  0.0000,  0.0000)
 145 O      9.199647    4.710397   20.069010    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827380    6.655890   20.431042    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:24  -2.71   +inf  -537.250145    4             
iter:   2  07:55:22  -3.82  -2.85  -537.223396    3             
iter:   3  07:56:19  -4.53  -2.93  -537.202925    3             
iter:   4  07:57:17  -4.09  -3.07  -537.190739    3             
iter:   5  07:58:14  -4.65  -3.21  -537.181352    3             
iter:   6  07:59:12  -4.95  -3.39  -537.178846    3             
iter:   7  08:00:09  -5.14  -3.55  -537.178658    3             
iter:   8  08:01:06  -5.24  -3.73  -537.179227    2             
iter:   9  08:02:04  -5.74  -3.88  -537.178268    2             
iter:  10  08:03:01  -5.74  -3.93  -537.177733    2             
iter:  11  08:03:59  -6.42  -4.08  -537.177701    2             
iter:  12  08:04:56  -6.07  -4.22  -537.177554    2             
iter:  13  08:05:54  -6.59  -4.18  -537.177548    2             
iter:  14  08:06:51  -6.61  -4.35  -537.177598    2             
iter:  15  08:07:49  -7.14  -4.63  -537.177616    2             
iter:  16  08:08:46  -7.00  -4.76  -537.177583    2             
iter:  17  08:09:43  -8.24  -4.94  -537.177586    2             

Converged after 17 iterations.

Dipole moment: (91.224442, -18.478453, 0.955857) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.707416
Potential:     +923.758006
External:        +0.000000
XC:            -249.539405
Entropy (-ST):   -1.072064
Local:          +21.847260
--------------------------
Free energy:   -537.713618
Extrapolated:  -537.177586

Fermi level: -1.93673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02635    0.35509
  0   592     -2.01128    0.33909
  0   593     -1.91757    0.22612
  0   594     -1.89952    0.20401

  1   591     -2.08165    0.40493
  1   592     -2.01697    0.34524
  1   593     -1.99318    0.31875
  1   594     -1.98296    0.30678


No gap

Forces in eV/Ang:
  0 Cu   -0.00070   -0.00043    0.03496
  1 Cu    0.00131    0.00428    0.04590
  2 Cu    0.00149   -0.00060    0.04265
  3 Cu    0.00137    0.00225    0.04506
  4 Cu    0.00080   -0.00925   -0.03888
  5 Cu    0.00970   -0.00681   -0.03242
  6 Cu   -0.00732   -0.01193   -0.02801
  7 Cu   -0.00871   -0.01159   -0.02031
  8 Cu   -0.00119   -0.00099   -0.00238
  9 Cu    0.00109    0.00237   -0.01464
 10 Cu   -0.00024    0.00139    0.00734
 11 Cu    0.00011    0.00917   -0.00379
 12 Cu    0.01797   -0.00053    0.00632
 13 Cu   -0.01707   -0.03046   -0.01143
 14 Cu    0.00862   -0.01490   -0.01226
 15 Cu    0.01675   -0.03003   -0.00941
 16 Cu   -0.00127    0.00070    0.04374
 17 Cu   -0.00182    0.00089    0.03449
 18 Cu    0.00212    0.00028    0.03685
 19 Cu    0.00056   -0.00112    0.03900
 20 Cu   -0.01379   -0.01129   -0.04143
 21 Cu   -0.01414   -0.01480   -0.03072
 22 Cu   -0.00717   -0.00446   -0.04260
 23 Cu   -0.00042   -0.00404    0.00376
 24 Cu    0.01170   -0.00464    0.00918
 25 Cu    0.01088   -0.00043    0.01672
 26 Cu    0.00888   -0.00597   -0.00657
 27 Cu    0.01080   -0.00948    0.00325
 28 Cu   -0.03049    0.00418   -0.01076
 29 Cu   -0.00512    0.02960   -0.01921
 30 Cu    0.00144    0.00011    0.04466
 31 Cu   -0.00033    0.00193    0.03582
 32 Cu   -0.01226    0.00304   -0.05027
 33 Cu   -0.00316   -0.00315   -0.04919
 34 Cu    0.00537   -0.00339   -0.01031
 35 Cu    0.00937    0.01398    0.00382
 36 Cu   -0.01234   -0.00665   -0.00244
 37 Cu    0.00663    0.00071    0.01137
 38 Cu    0.00077    0.00175    0.04351
 39 Cu    0.00065    0.00119    0.04544
 40 Cu   -0.00710   -0.00532   -0.04889
 41 Cu    0.00557   -0.00898   -0.03639
 42 Cu    0.00666   -0.01016   -0.03395
 43 Cu   -0.00833    0.00220   -0.00628
 44 Cu   -0.00351   -0.00600    0.00522
 45 Cu    0.00271    0.01617   -0.01692
 46 Cu   -0.00074    0.02952   -0.00505
 47 Cu    0.00661    0.01370   -0.00217
 48 H    -0.03868    0.06257    0.04692
 49 H     0.04107    0.01201    0.04713
 50 H    -0.08401    0.02448    0.04033
 51 H    -0.30490    0.00933    0.01011
 52 H    -0.04513    0.00446    0.17590
 53 H    -0.06736   -0.09516   -0.00713
 54 H    -0.00206   -0.01917    0.11833
 55 H    -0.02359   -0.01568    0.02596
 56 H     0.01269    0.03056    0.03072
 57 H     0.11142   -0.14327    0.05507
 58 H    -0.05453   -0.01199   -0.02794
 59 H    -0.01906    0.02885   -0.05205
 60 H     0.06724   -0.02231    0.03016
 61 H     0.03643   -0.00087   -0.03323
 62 H     0.01793    0.03214   -0.03555
 63 H    -0.01588   -0.00723   -0.05844
 64 H     0.02635    0.10837    0.03917
 65 H     0.09855   -0.13957    0.02502
 66 O    -0.09449    0.07738   -0.03483
 67 O     0.35812   -0.07939   -0.22411
 68 O    -0.04464   -0.07531    0.09440
 69 O     0.10099   -0.02247   -0.10181
 70 O     0.06539   -0.06338    0.03907
 71 O    -0.08996   -0.01475    0.04351
 72 O     0.10554    0.12431   -0.14163
 73 O    -0.10596    0.06591   -0.12197
 74 Cu   -0.00065    0.00093    0.03857
 75 Cu    0.00118    0.00323    0.04464
 76 Cu    0.00180    0.00212    0.04261
 77 Cu    0.00019    0.00037    0.04309
 78 Cu    0.00154   -0.00512   -0.03123
 79 Cu    0.01012   -0.00215   -0.04427
 80 Cu   -0.00206   -0.01800   -0.03391
 81 Cu   -0.00140   -0.01047   -0.02027
 82 Cu    0.01158    0.00164   -0.01400
 83 Cu   -0.00709   -0.00193   -0.00134
 84 Cu   -0.00927   -0.00270   -0.00663
 85 Cu    0.01064   -0.00171   -0.00764
 86 Cu   -0.00831   -0.00992   -0.00401
 87 Cu    0.01004   -0.00454    0.00067
 88 Cu   -0.00314   -0.00412    0.01578
 89 Cu    0.00206    0.00190    0.00779
 90 Cu   -0.00096   -0.00047    0.04612
 91 Cu    0.00011    0.00172    0.03803
 92 Cu    0.00182    0.00213    0.03801
 93 Cu    0.00053   -0.00122    0.04468
 94 Cu   -0.00625   -0.01625   -0.02675
 95 Cu    0.00133   -0.01041   -0.02419
 96 Cu   -0.00753   -0.00210   -0.03454
 97 Cu   -0.00381    0.00543   -0.00401
 98 Cu   -0.00163   -0.00272   -0.00961
 99 Cu    0.00057    0.00353   -0.00164
100 Cu   -0.01104   -0.00756   -0.01012
101 Cu   -0.00306    0.00618   -0.01843
102 Cu    0.00763    0.01898    0.00780
103 Cu    0.01128   -0.00115    0.00127
104 Cu    0.00064   -0.00030    0.04430
105 Cu   -0.00095    0.00339    0.03656
106 Cu   -0.00885   -0.00268   -0.03336
107 Cu   -0.00566    0.00084   -0.05153
108 Cu    0.00086    0.00172   -0.00111
109 Cu   -0.01019    0.00120   -0.00753
110 Cu   -0.00007    0.00241    0.01485
111 Cu   -0.01489   -0.02133    0.00318
112 Cu    0.00130    0.00135    0.03947
113 Cu    0.00244    0.00014    0.04299
114 Cu   -0.00523   -0.00801   -0.05157
115 Cu    0.01057   -0.00470   -0.04217
116 Cu    0.00860   -0.00945   -0.03999
117 Cu    0.00408    0.00692    0.01790
118 Cu   -0.00727   -0.00557   -0.00751
119 Cu    0.00567    0.01303   -0.00616
120 Cu   -0.01194   -0.00833    0.00299
121 Cu    0.00549   -0.00157   -0.01347
122 H     0.06762   -0.06271    0.01311
123 H    -0.02177    0.06607   -0.10963
124 H    -0.00400   -0.01225    0.01471
125 H    -0.01649   -0.03622   -0.03999
126 H    -0.00512    0.01738    0.11344
127 H     0.05071   -0.04599   -0.00441
128 H    -0.02210    0.04852    0.00359
129 H    -0.06760    0.02957    0.01441
130 H    -0.02492    0.11813    0.00144
131 H    -0.01352    0.04091   -0.05437
132 H     0.05769   -0.01963   -0.00097
133 H     0.07725    0.00391    0.03758
134 H     0.05710   -0.00038   -0.08355
135 H    -0.05160   -0.07855    0.02635
136 H     0.01234   -0.00751    0.13814
137 H     0.01240   -0.06589    0.00413
138 H     0.07858   -0.11866    0.07189
139 O     0.08371   -0.13129    0.10118
140 O     0.24673   -0.05053   -0.19861
141 O     0.06958    0.10934   -0.14890
142 O    -0.03845    0.00932   -0.01406
143 O    -0.08113    0.14696    0.03020
144 O    -0.08796   -0.03821    0.05487
145 O    -0.15556   -0.06006    0.05262
146 O    -0.16192    0.20465   -0.06399

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161394    1.468690   14.188982    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443846    3.690830   14.189793    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730058    1.472429   14.196356    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015314    3.692182   14.196398    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291629    4.422442   16.310268    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013251    2.202883   16.309511    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721714    4.425970   16.282821    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437288    2.197007   16.303907    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728447    5.923909   14.196305    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015174    8.144713   14.196902    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293206    5.916970   14.192637    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580837    8.151274   14.183499    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579745    6.653461   16.258048    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293446    8.876344   16.305579    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009484    6.650002   16.309788    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296629    1.467129   14.194594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582569    3.698591   14.193327    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154209    4.424885   16.280154    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583568    2.198340   16.276470    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160954    5.921623   14.189013    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443013    8.143018   14.189614    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721858    8.877391   16.280145    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436748    6.646405   16.307193    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152085    8.874347   16.281884    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303619    1.755845   19.690511    ( 0.0000,  0.0000,  0.0000)
  49 H      7.401222    2.647626   18.548696    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129849    2.366245   20.085020    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055552    4.561776   19.682393    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199821    4.500535   18.579386    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769360    4.006887   19.690067    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381377    4.882259   18.537167    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698596    1.424324   20.056606    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621624    3.141911   20.071645    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355728    6.175745   19.666054    ( 0.0000,  0.0000,  0.0000)
  58 H      7.553969    6.925105   18.585192    ( 0.0000,  0.0000,  0.0000)
  59 H      6.795835    6.869543   20.007871    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053585    9.028008   19.660575    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211288    8.873102   18.585017    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793960    8.471936   19.705182    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361198    9.360621   18.541869    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891434    5.930850   20.284990    ( 0.0000,  0.0000,  0.0000)
  65 H      4.812327    7.508050   20.304095    ( 0.0000,  0.0000,  0.0000)
  66 O      7.509581    2.569352   19.554171    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057801    4.459728   19.581162    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329453    0.410849   19.555297    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131435    2.295740   20.446161    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737108    6.961296   19.570977    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062650    8.951634   19.580828    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325233    4.844853   19.551828    ( 0.0000,  0.0000,  0.0000)
  73 O      5.353840    6.738581   20.650506    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873342    1.471906   14.184702    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155165    3.693324   14.192864    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444614    1.472629   14.195973    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732053    3.690310   14.194904    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009077    4.420946   16.316729    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.725944    2.199706   16.315842    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442268    4.426293   16.269028    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151971    2.196346   16.300131    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446364    5.925065   14.193751    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730951    8.144669   14.198804    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010077    5.916064   14.199165    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292678    8.147324   14.191917    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294491    6.649376   16.288623    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006007    8.871050   16.323579    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725911    6.652522   16.316619    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009934    1.463253   14.200359    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293900    3.694795   14.190868    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864953    4.425174   16.290862    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295892    2.197408   16.286638    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874894    5.919928   14.189466    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158848    8.146500   14.184207    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437737    8.879147   16.283976    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155150    6.655087   16.290014    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865663    8.878365   16.267520    ( 0.0000,  0.0000,  0.0000)
 122 H      8.077020    1.722454   19.657132    ( 0.0000,  0.0000,  0.0000)
 123 H     15.007890    2.620290   18.572840    ( 0.0000,  0.0000,  0.0000)
 124 H     13.647487    2.440867   20.126556    ( 0.0000,  0.0000,  0.0000)
 125 H     10.501742    4.572171   19.739686    ( 0.0000,  0.0000,  0.0000)
 126 H     11.709252    4.457263   18.556610    ( 0.0000,  0.0000,  0.0000)
 127 H      8.604429    3.935520   19.848972    ( 0.0000,  0.0000,  0.0000)
 128 H     12.275058    1.521622   20.064479    ( 0.0000,  0.0000,  0.0000)
 129 H     12.131345    3.309503   20.008336    ( 0.0000,  0.0000,  0.0000)
 130 H      8.700027    5.551354   19.834348    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071842    7.070825   18.550236    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838766    6.766980   20.056568    ( 0.0000,  0.0000,  0.0000)
 133 H     10.722626    8.984447   19.643228    ( 0.0000,  0.0000,  0.0000)
 134 H     11.896184    8.904714   18.562119    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536946    8.409033   19.664040    ( 0.0000,  0.0000,  0.0000)
 136 H      9.101297    9.344829   18.522775    ( 0.0000,  0.0000,  0.0000)
 137 H     12.364619    5.842087   20.054090    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328784    7.542191   20.087401    ( 0.0000,  0.0000,  0.0000)
 139 O     15.145390    2.589607   19.576270    ( 0.0000,  0.0000,  0.0000)
 140 O     11.605121    4.465437   19.565126    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073874    0.374971   19.536234    ( 0.0000,  0.0000,  0.0000)
 142 O     12.653624    2.402109   20.433526    ( 0.0000,  0.0000,  0.0000)
 143 O     15.185282    7.009897   19.561226    ( 0.0000,  0.0000,  0.0000)
 144 O     11.747069    8.917281   19.567669    ( 0.0000,  0.0000,  0.0000)
 145 O      9.215189    4.704930   20.058517    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832258    6.689628   20.435034    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:11:19  -2.89   +inf  -537.228073    3             
iter:   2  08:12:16  -4.20  -3.04  -537.214111    3             
iter:   3  08:13:14  -4.70  -3.14  -537.212903    3             
iter:   4  08:14:11  -4.29  -3.13  -537.200236    3             
iter:   5  08:15:08  -4.87  -3.23  -537.193894    3             
iter:   6  08:16:05  -5.09  -3.45  -537.192108    2             
iter:   7  08:17:03  -5.30  -3.61  -537.192415    3             
iter:   8  08:18:00  -5.40  -3.73  -537.191739    3             
iter:   9  08:18:57  -5.77  -3.87  -537.191113    2             
iter:  10  08:19:54  -6.49  -4.04  -537.191180    2             
iter:  11  08:20:52  -6.34  -4.08  -537.190912    2             
iter:  12  08:21:49  -6.31  -4.24  -537.190906    2             
iter:  13  08:22:46  -7.03  -4.35  -537.190921    2             
iter:  14  08:23:43  -7.00  -4.47  -537.190928    2             
iter:  15  08:24:41  -7.20  -4.70  -537.190935    2             
iter:  16  08:25:38  -7.31  -4.77  -537.190945    2             
iter:  17  08:26:35  -8.01  -4.94  -537.190929    2             

Converged after 17 iterations.

Dipole moment: (91.411588, -17.917109, 0.956644) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.590377
Potential:     +923.669662
External:        +0.000000
XC:            -249.582302
Entropy (-ST):   -1.071807
Local:          +21.847991
--------------------------
Free energy:   -537.726832
Extrapolated:  -537.190929

Fermi level: -1.93625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02593    0.35515
  0   592     -2.01084    0.33914
  0   593     -1.91663    0.22555
  0   594     -1.89934    0.20437

  1   591     -2.08133    0.40506
  1   592     -2.01654    0.34529
  1   593     -1.99290    0.31898
  1   594     -1.98130    0.30537


No gap

Forces in eV/Ang:
  0 Cu   -0.00097   -0.00031    0.03526
  1 Cu    0.00126    0.00285    0.04588
  2 Cu    0.00242    0.00006    0.04322
  3 Cu    0.00145    0.00009    0.04506
  4 Cu    0.00311   -0.00943   -0.04411
  5 Cu    0.00738   -0.00823   -0.03667
  6 Cu   -0.00346   -0.00918   -0.02904
  7 Cu   -0.00811   -0.01191   -0.02795
  8 Cu   -0.00189    0.00058    0.00051
  9 Cu   -0.00140    0.00171   -0.00482
 10 Cu   -0.00014    0.00019    0.00005
 11 Cu   -0.00036    0.00266   -0.00488
 12 Cu    0.00757   -0.00058    0.00033
 13 Cu   -0.00237   -0.01041   -0.00242
 14 Cu    0.00023   -0.00384   -0.00398
 15 Cu    0.00242   -0.00758   -0.00435
 16 Cu   -0.00089    0.00072    0.04492
 17 Cu   -0.00215    0.00145    0.03512
 18 Cu    0.00273    0.00021    0.03668
 19 Cu    0.00060    0.00031    0.03962
 20 Cu   -0.01381   -0.01397   -0.04610
 21 Cu   -0.01123   -0.01205   -0.02949
 22 Cu   -0.00532   -0.00326   -0.03688
 23 Cu   -0.00063   -0.00137    0.00011
 24 Cu    0.00381   -0.00191    0.00178
 25 Cu    0.00227    0.00027    0.00265
 26 Cu    0.00362    0.00010   -0.00029
 27 Cu    0.00417   -0.00093   -0.00026
 28 Cu   -0.00670    0.00182   -0.00392
 29 Cu   -0.00063    0.00949   -0.00525
 30 Cu    0.00076    0.00008    0.04450
 31 Cu   -0.00073    0.00134    0.03634
 32 Cu   -0.01117    0.00229   -0.05797
 33 Cu   -0.00642   -0.00646   -0.05217
 34 Cu    0.00261   -0.00152   -0.00376
 35 Cu    0.00291    0.00237   -0.00014
 36 Cu   -0.00369   -0.00200   -0.00254
 37 Cu    0.00456   -0.00086   -0.00004
 38 Cu    0.00073    0.00122    0.04295
 39 Cu    0.00141    0.00323    0.04539
 40 Cu   -0.00825   -0.00359   -0.05153
 41 Cu    0.00392   -0.00801   -0.04007
 42 Cu    0.00628   -0.00823   -0.03746
 43 Cu   -0.00123    0.00082   -0.00118
 44 Cu   -0.00095   -0.00265    0.00073
 45 Cu    0.00175    0.00351   -0.00588
 46 Cu   -0.00070    0.00805   -0.00344
 47 Cu    0.00152    0.00358   -0.00316
 48 H    -0.01629    0.02679    0.00398
 49 H     0.00171    0.00366   -0.00511
 50 H    -0.03051    0.01023    0.01344
 51 H    -0.06639    0.00282    0.00038
 52 H    -0.01119    0.00349    0.03490
 53 H    -0.00064    0.00076   -0.00486
 54 H     0.00247    0.00047    0.01767
 55 H     0.00338    0.01911    0.01841
 56 H    -0.00692    0.02451   -0.00113
 57 H     0.02044   -0.02566    0.00909
 58 H    -0.01427   -0.00032   -0.01414
 59 H    -0.00799    0.00799   -0.01110
 60 H     0.02024   -0.00117    0.00470
 61 H     0.00869    0.00090   -0.00640
 62 H     0.00352    0.00688   -0.00747
 63 H    -0.00214   -0.00174   -0.01837
 64 H     0.00779    0.02451    0.00904
 65 H     0.02810   -0.03502    0.01132
 66 O    -0.01974    0.00799    0.00615
 67 O     0.07922   -0.01312   -0.05075
 68 O    -0.02020   -0.02509    0.03119
 69 O     0.03344   -0.05579   -0.03896
 70 O     0.00924   -0.00618    0.01444
 71 O    -0.02146    0.00055    0.01340
 72 O     0.01424    0.00136   -0.02237
 73 O    -0.03192    0.02613   -0.04167
 74 Cu   -0.00032    0.00122    0.03821
 75 Cu    0.00132    0.00217    0.04513
 76 Cu    0.00134    0.00199    0.04214
 77 Cu    0.00018   -0.00007    0.04318
 78 Cu   -0.00084   -0.00412   -0.03036
 79 Cu    0.01149   -0.00270   -0.05047
 80 Cu   -0.00371   -0.02190   -0.03602
 81 Cu   -0.00065   -0.01047   -0.02126
 82 Cu    0.00369   -0.00094   -0.00450
 83 Cu   -0.00109   -0.00192   -0.00076
 84 Cu   -0.00283   -0.00146   -0.00270
 85 Cu    0.00331   -0.00150   -0.00386
 86 Cu   -0.00163   -0.00276   -0.00118
 87 Cu    0.00305   -0.00212    0.00070
 88 Cu   -0.00039    0.00102    0.00069
 89 Cu   -0.00276   -0.00121    0.00059
 90 Cu   -0.00110   -0.00085    0.04591
 91 Cu    0.00009    0.00305    0.03754
 92 Cu    0.00135    0.00198    0.03831
 93 Cu    0.00054   -0.00027    0.04456
 94 Cu   -0.00735   -0.01662   -0.03018
 95 Cu   -0.00088   -0.01096   -0.02330
 96 Cu   -0.00982   -0.00362   -0.03632
 97 Cu   -0.00117    0.00266   -0.00152
 98 Cu   -0.00155   -0.00018   -0.00246
 99 Cu   -0.00008    0.00185   -0.00053
100 Cu   -0.00331   -0.00093   -0.00390
101 Cu    0.00037    0.00188   -0.00920
102 Cu    0.00255    0.00495    0.00149
103 Cu    0.00127   -0.00041    0.00062
104 Cu    0.00081    0.00019    0.04446
105 Cu   -0.00072    0.00193    0.03694
106 Cu   -0.01050   -0.00325   -0.03495
107 Cu   -0.00537    0.00370   -0.05063
108 Cu    0.00101    0.00033   -0.00087
109 Cu   -0.00197    0.00012   -0.00066
110 Cu   -0.00040    0.00027    0.00203
111 Cu   -0.00272   -0.00523   -0.00384
112 Cu    0.00106    0.00136    0.04096
113 Cu    0.00201    0.00048    0.04317
114 Cu   -0.00477   -0.01298   -0.05590
115 Cu    0.01166   -0.00666   -0.04520
116 Cu    0.00746   -0.00983   -0.03547
117 Cu    0.00250    0.00273    0.00574
118 Cu   -0.00155   -0.00018   -0.00068
119 Cu   -0.00056    0.00259    0.00020
120 Cu   -0.00319   -0.00037   -0.00150
121 Cu    0.00187    0.00005   -0.00459
122 H     0.01143   -0.00854    0.00201
123 H    -0.00369    0.01393   -0.04106
124 H    -0.01327    0.00201    0.00426
125 H    -0.01436   -0.00784   -0.00399
126 H    -0.01897    0.00009    0.02754
127 H     0.00575   -0.00751   -0.00123
128 H    -0.01200    0.00278   -0.00686
129 H    -0.01715    0.01311    0.00013
130 H    -0.01013    0.02723   -0.00045
131 H    -0.00202    0.00844    0.00339
132 H     0.01436   -0.01055   -0.00486
133 H     0.01183    0.00372    0.00994
134 H     0.01330    0.00155   -0.01874
135 H    -0.01089   -0.01554    0.00872
136 H     0.00448   -0.00292    0.04714
137 H    -0.00095   -0.02677   -0.00548
138 H     0.02177   -0.04300    0.02104
139 O     0.02687   -0.04652    0.04953
140 O     0.03126   -0.01792   -0.04154
141 O     0.02094    0.02827   -0.05007
142 O     0.01414    0.02140   -0.00455
143 O    -0.01338    0.04125   -0.00203
144 O    -0.00742   -0.00774    0.02370
145 O    -0.00582   -0.01591    0.00972
146 O    -0.04583    0.06915   -0.01154

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161497    1.469004   14.189519    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443933    3.691182   14.190242    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730231    1.472543   14.197074    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015353    3.692334   14.196741    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292236    4.422710   16.311246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013547    2.202738   16.311261    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721930    4.426218   16.284011    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437428    2.197103   16.304972    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728772    5.923970   14.196860    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015626    8.144666   14.197800    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293470    5.917103   14.193218    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581017    8.151530   14.184373    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580061    6.653688   16.259254    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293528    8.876573   16.307394    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009958    6.650490   16.311118    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296699    1.466990   14.195213    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582585    3.698566   14.193474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154202    4.425150   16.280907    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583832    2.198539   16.277243    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161214    5.921961   14.189411    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443337    8.143067   14.190123    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722401    8.877621   16.281320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437139    6.646837   16.307977    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152394    8.874757   16.282602    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304248    1.756332   19.690137    ( 0.0000,  0.0000,  0.0000)
  49 H      7.399249    2.647620   18.547692    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129677    2.367147   20.084709    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055007    4.564442   19.682959    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200412    4.504017   18.579480    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770371    4.006951   19.689896    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382390    4.882991   18.537596    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698770    1.424601   20.057015    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621588    3.143001   20.071646    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355710    6.175325   19.665878    ( 0.0000,  0.0000,  0.0000)
  58 H      7.555476    6.924553   18.586147    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796275    6.870066   20.008365    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054489    9.027577   19.660330    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212539    8.872002   18.585870    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795102    8.472151   19.705237    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362201    9.360610   18.541680    ( 0.0000,  0.0000,  0.0000)
  64 H      4.892041    5.932013   20.285801    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814580    7.508637   20.305381    ( 0.0000,  0.0000,  0.0000)
  66 O      7.507334    2.569488   19.554024    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059721    4.461362   19.582538    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329785    0.410036   19.555387    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131259    2.297052   20.444681    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738417    6.961135   19.572667    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062575    8.950918   19.581316    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326759    4.845543   19.551316    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355319    6.739560   20.649980    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873424    1.471797   14.185133    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155156    3.693215   14.192975    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444485    1.472595   14.196376    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732161    3.690469   14.195243    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009143    4.421135   16.317447    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726206    2.199892   16.316849    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442017    4.426591   16.269921    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151827    2.196555   16.301121    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446072    5.925377   14.194280    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730726    8.144837   14.199177    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010046    5.916455   14.199599    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292773    8.147589   14.192086    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294609    6.649661   16.288941    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006121    8.871513   16.324214    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725730    6.652700   16.317616    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010098    1.463526   14.200674    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294025    3.695139   14.191330    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864905    4.425413   16.290989    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295915    2.197619   16.286973    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874950    5.920291   14.190035    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158615    8.146648   14.185022    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437591    8.879388   16.285276    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154899    6.655241   16.291309    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865747    8.878595   16.268960    ( 0.0000,  0.0000,  0.0000)
 122 H      8.076661    1.722030   19.656454    ( 0.0000,  0.0000,  0.0000)
 123 H     15.007945    2.620308   18.572268    ( 0.0000,  0.0000,  0.0000)
 124 H     13.645610    2.443485   20.127007    ( 0.0000,  0.0000,  0.0000)
 125 H     10.496771    4.570521   19.743509    ( 0.0000,  0.0000,  0.0000)
 126 H     11.701209    4.456087   18.556644    ( 0.0000,  0.0000,  0.0000)
 127 H      8.602129    3.934863   19.851387    ( 0.0000,  0.0000,  0.0000)
 128 H     12.275132    1.524883   20.065088    ( 0.0000,  0.0000,  0.0000)
 129 H     12.128085    3.314308   20.006402    ( 0.0000,  0.0000,  0.0000)
 130 H      8.699661    5.551995   19.837767    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071698    7.070929   18.550903    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838829    6.764774   20.055433    ( 0.0000,  0.0000,  0.0000)
 133 H     10.723771    8.985422   19.643877    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897083    8.905020   18.562712    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538279    8.409600   19.664539    ( 0.0000,  0.0000,  0.0000)
 136 H      9.101754    9.345162   18.523378    ( 0.0000,  0.0000,  0.0000)
 137 H     12.363671    5.839701   20.052485    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329216    7.539094   20.088122    ( 0.0000,  0.0000,  0.0000)
 139 O     15.145835    2.590557   19.575982    ( 0.0000,  0.0000,  0.0000)
 140 O     11.601580    4.462467   19.565389    ( 0.0000,  0.0000,  0.0000)
 141 O      9.074187    0.376431   19.535110    ( 0.0000,  0.0000,  0.0000)
 142 O     12.652902    2.405906   20.432961    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184593    7.010596   19.560668    ( 0.0000,  0.0000,  0.0000)
 144 O     11.747389    8.917563   19.569035    ( 0.0000,  0.0000,  0.0000)
 145 O      9.213870    4.704082   20.060523    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831428    6.688640   20.434250    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:28:11  -4.40   +inf  -537.203000    3             
iter:   2  08:29:08  -4.81  -3.32  -537.196275    3             
iter:   3  08:30:06  -5.48  -3.46  -537.192565    3             
iter:   4  08:31:03  -5.75  -3.74  -537.191799    3             
iter:   5  08:32:00  -5.97  -4.04  -537.191394    2             
iter:   6  08:32:58  -6.49  -4.12  -537.191308    2             
iter:   7  08:33:55  -6.76  -4.19  -537.191297    2             
iter:   8  08:34:52  -6.50  -4.39  -537.191419    2             
iter:   9  08:35:50  -7.11  -4.61  -537.191503    2             
iter:  10  08:36:47  -7.03  -4.50  -537.191366    2             
iter:  11  08:37:45  -7.95  -4.88  -537.191368    2             

Converged after 11 iterations.

Dipole moment: (91.408144, -17.913809, 0.956503) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.762451
Potential:     +923.796042
External:        +0.000000
XC:            -249.536016
Entropy (-ST):   -1.071818
Local:          +21.846967
--------------------------
Free energy:   -537.727277
Extrapolated:  -537.191368

Fermi level: -1.93631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02595    0.35511
  0   592     -2.01104    0.33930
  0   593     -1.91686    0.22577
  0   594     -1.89903    0.20393

  1   591     -2.08151    0.40515
  1   592     -2.01651    0.34520
  1   593     -1.99271    0.31869
  1   594     -1.98159    0.30566


No gap

Forces in eV/Ang:
  0 Cu   -0.00098   -0.00035    0.03520
  1 Cu    0.00129    0.00323    0.04594
  2 Cu    0.00210   -0.00003    0.04325
  3 Cu    0.00133    0.00059    0.04509
  4 Cu    0.00301   -0.00931   -0.04134
  5 Cu    0.00770   -0.00785   -0.03330
  6 Cu   -0.00371   -0.00932   -0.02663
  7 Cu   -0.00811   -0.01196   -0.02403
  8 Cu   -0.00022   -0.00029   -0.00132
  9 Cu   -0.00046    0.00040   -0.00420
 10 Cu    0.00000    0.00051   -0.00027
 11 Cu    0.00031    0.00125   -0.00156
 12 Cu    0.00400   -0.00143   -0.00152
 13 Cu   -0.00210   -0.00793   -0.00612
 14 Cu    0.00214   -0.00345   -0.00344
 15 Cu    0.00332   -0.00778   -0.00495
 16 Cu   -0.00085    0.00074    0.04499
 17 Cu   -0.00191    0.00123    0.03558
 18 Cu    0.00264    0.00028    0.03679
 19 Cu    0.00058   -0.00005    0.03970
 20 Cu   -0.01312   -0.01398   -0.04231
 21 Cu   -0.01084   -0.01180   -0.02698
 22 Cu   -0.00493   -0.00274   -0.03453
 23 Cu   -0.00042   -0.00115    0.00040
 24 Cu    0.00216   -0.00119    0.00011
 25 Cu    0.00209   -0.00034    0.00260
 26 Cu    0.00215   -0.00124   -0.00211
 27 Cu    0.00223    0.00035    0.00258
 28 Cu   -0.00508    0.00153   -0.00406
 29 Cu   -0.00191    0.00708   -0.00656
 30 Cu    0.00096    0.00006    0.04474
 31 Cu   -0.00045    0.00156    0.03659
 32 Cu   -0.01097    0.00199   -0.05526
 33 Cu   -0.00627   -0.00561   -0.04995
 34 Cu    0.00153    0.00028   -0.00334
 35 Cu    0.00229    0.00268    0.00049
 36 Cu   -0.00321   -0.00119   -0.00456
 37 Cu    0.00300   -0.00133    0.00186
 38 Cu    0.00055    0.00130    0.04326
 39 Cu    0.00125    0.00278    0.04548
 40 Cu   -0.00798   -0.00394   -0.04976
 41 Cu    0.00457   -0.00819   -0.03659
 42 Cu    0.00632   -0.00807   -0.03534
 43 Cu   -0.00162    0.00006   -0.00206
 44 Cu   -0.00076   -0.00129    0.00048
 45 Cu   -0.00053    0.00293   -0.00595
 46 Cu   -0.00096    0.00807   -0.00281
 47 Cu    0.00162    0.00152   -0.00265
 48 H    -0.02672    0.04205    0.00372
 49 H     0.00296    0.00350    0.01855
 50 H    -0.01921    0.01157    0.00495
 51 H     0.01430   -0.00683   -0.00252
 52 H    -0.01052    0.00136    0.07309
 53 H     0.01296    0.01750   -0.00986
 54 H     0.00622    0.00194   -0.01584
 55 H     0.00259    0.02863    0.01630
 56 H    -0.01680    0.03783   -0.01354
 57 H    -0.00001    0.00820    0.00422
 58 H    -0.00489   -0.00075    0.00867
 59 H    -0.00544    0.00788   -0.00774
 60 H    -0.01143    0.00020    0.00710
 61 H     0.00858    0.00088   -0.00946
 62 H    -0.01956   -0.02623   -0.00399
 63 H    -0.00407   -0.00475   -0.00565
 64 H     0.00355    0.01593    0.00420
 65 H     0.00051    0.00216   -0.00628
 66 O     0.02537   -0.02648   -0.01590
 67 O    -0.02571   -0.00416   -0.09324
 68 O     0.00581    0.02775    0.01058
 69 O     0.02501   -0.09178   -0.00715
 70 O     0.00285   -0.00538   -0.01647
 71 O     0.01663    0.00982    0.01331
 72 O    -0.00955   -0.01692    0.02182
 73 O    -0.00068   -0.00725   -0.00692
 74 Cu   -0.00027    0.00111    0.03902
 75 Cu    0.00123    0.00247    0.04557
 76 Cu    0.00162    0.00199    0.04280
 77 Cu    0.00034    0.00013    0.04369
 78 Cu   -0.00051   -0.00412   -0.02926
 79 Cu    0.01147   -0.00327   -0.04888
 80 Cu   -0.00357   -0.02110   -0.03479
 81 Cu   -0.00091   -0.01040   -0.01989
 82 Cu    0.00275    0.00030   -0.00418
 83 Cu   -0.00049   -0.00046    0.00005
 84 Cu   -0.00133   -0.00038   -0.00141
 85 Cu    0.00177   -0.00079   -0.00252
 86 Cu   -0.00311   -0.00129   -0.00174
 87 Cu   -0.00054   -0.00148   -0.00259
 88 Cu    0.00030   -0.00060   -0.00261
 89 Cu    0.00070    0.00062   -0.00041
 90 Cu   -0.00124   -0.00071    0.04638
 91 Cu   -0.00019    0.00271    0.03799
 92 Cu    0.00146    0.00206    0.03871
 93 Cu    0.00051   -0.00051    0.04514
 94 Cu   -0.00777   -0.01692   -0.02898
 95 Cu   -0.00096   -0.01056   -0.02143
 96 Cu   -0.00986   -0.00337   -0.03438
 97 Cu    0.00030    0.00088   -0.00200
 98 Cu   -0.00073   -0.00011   -0.00159
 99 Cu   -0.00078    0.00057   -0.00128
100 Cu   -0.00290   -0.00101   -0.00284
101 Cu   -0.00016    0.00240   -0.00725
102 Cu    0.00152    0.00253    0.00040
103 Cu    0.00225    0.00001   -0.00058
104 Cu    0.00059    0.00007    0.04477
105 Cu   -0.00098    0.00233    0.03720
106 Cu   -0.01040   -0.00282   -0.03356
107 Cu   -0.00537    0.00358   -0.04960
108 Cu   -0.00059   -0.00026   -0.00150
109 Cu   -0.00204    0.00054   -0.00261
110 Cu    0.00242   -0.00072    0.00810
111 Cu   -0.00244   -0.00545   -0.00097
112 Cu    0.00131    0.00138    0.04131
113 Cu    0.00226    0.00031    0.04381
114 Cu   -0.00477   -0.01279   -0.05307
115 Cu    0.01096   -0.00655   -0.04327
116 Cu    0.00723   -0.00938   -0.03364
117 Cu    0.00152    0.00082    0.00323
118 Cu   -0.00020   -0.00069   -0.00222
119 Cu    0.00137    0.00280   -0.00075
120 Cu   -0.00074   -0.00113   -0.00025
121 Cu    0.00050   -0.00046   -0.00890
122 H    -0.01312    0.02422   -0.00225
123 H    -0.00174    0.01610   -0.02920
124 H     0.00681    0.00673   -0.00134
125 H    -0.01771   -0.01021   -0.00362
126 H    -0.01580   -0.00491    0.01502
127 H     0.00877   -0.00155   -0.00294
128 H    -0.01112    0.00517   -0.00324
129 H    -0.01833    0.01828   -0.00529
130 H    -0.00858    0.02014   -0.00143
131 H    -0.00744    0.01278   -0.03851
132 H     0.00506    0.00066   -0.00134
133 H     0.00002    0.00581    0.01008
134 H     0.00812    0.00276    0.01423
135 H    -0.00542   -0.00025    0.00456
136 H     0.00599    0.00150   -0.01157
137 H     0.01201    0.00912    0.01212
138 H    -0.00839    0.01002   -0.00186
139 O     0.05204   -0.06021    0.03370
140 O     0.01385    0.02769   -0.02632
141 O    -0.00405    0.01264    0.02397
142 O    -0.01204    0.01205    0.01137
143 O     0.01470   -0.01972    0.05205
144 O     0.01644   -0.00565   -0.01906
145 O    -0.01479   -0.01678    0.00312
146 O    -0.01195   -0.06076   -0.00656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161768    1.469585   14.190365    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444126    3.691929   14.191007    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730532    1.472844   14.198669    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015360    3.692749   14.197569    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293663    4.423121   16.313327    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014066    2.202075   16.314436    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722633    4.426490   16.286548    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438276    2.196970   16.306668    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729346    5.923938   14.198209    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016616    8.144469   14.199721    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294066    5.917302   14.194670    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581479    8.151868   14.185963    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580788    6.654148   16.262226    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293354    8.877205   16.310936    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010784    6.651902   16.313709    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296835    1.466755   14.196347    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582679    3.698764   14.193947    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154096    4.425898   16.282181    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584549    2.198946   16.279101    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161614    5.922682   14.190205    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443874    8.143062   14.191222    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723638    8.878340   16.283348    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437883    6.648123   16.309637    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153227    8.875538   16.283846    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303959    1.759674   19.689900    ( 0.0000,  0.0000,  0.0000)
  49 H      7.394482    2.647810   18.546645    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128607    2.369508   20.084438    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055353    4.568638   19.684129    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200765    4.510393   18.583808    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772817    4.008288   19.688600    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384884    4.884954   18.537458    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698955    1.425122   20.058478    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621063    3.146027   20.072029    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355959    6.174661   19.666149    ( 0.0000,  0.0000,  0.0000)
  58 H      7.557250    6.924171   18.588540    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796655    6.871211   20.009128    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054634    9.027269   19.660233    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216103    8.868752   18.586814    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795802    8.471153   19.705130    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363780    9.360250   18.542264    ( 0.0000,  0.0000,  0.0000)
  64 H      4.893419    5.934351   20.288579    ( 0.0000,  0.0000,  0.0000)
  65 H      4.818900    7.509518   20.308757    ( 0.0000,  0.0000,  0.0000)
  66 O      7.503984    2.568765   19.552424    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060245    4.464153   19.581299    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330694    0.409889   19.554569    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130411    2.297432   20.441750    ( 0.0000,  0.0000,  0.0000)
  70 O      7.740257    6.960355   19.576095    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064581    8.951112   19.584118    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329456    4.845800   19.552102    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358897    6.740477   20.650014    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873738    1.471597   14.185777    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155067    3.692983   14.193261    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444195    1.472519   14.197104    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732629    3.690747   14.195724    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009085    4.421614   16.318586    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726535    2.200197   16.318517    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.441597    4.427138   16.271514    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151564    2.197063   16.303068    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445622    5.926072   14.195080    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730368    8.145225   14.199834    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010089    5.917343   14.200425    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292800    8.148011   14.192227    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294831    6.650261   16.288956    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006349    8.872468   16.325354    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725626    6.652987   16.319452    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010446    1.464045   14.201065    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294225    3.695943   14.192003    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864947    4.425853   16.291893    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295732    2.197845   16.287363    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875035    5.921066   14.191375    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158156    8.146932   14.186441    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437340    8.880116   16.288033    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154361    6.655479   16.293753    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865941    8.879080   16.271438    ( 0.0000,  0.0000,  0.0000)
 122 H      8.075089    1.722710   19.654765    ( 0.0000,  0.0000,  0.0000)
 123 H     15.007907    2.621568   18.569849    ( 0.0000,  0.0000,  0.0000)
 124 H     13.640872    2.451665   20.128135    ( 0.0000,  0.0000,  0.0000)
 125 H     10.481412    4.566496   19.751308    ( 0.0000,  0.0000,  0.0000)
 126 H     11.680677    4.452559   18.556802    ( 0.0000,  0.0000,  0.0000)
 127 H      8.597102    3.932922   19.854718    ( 0.0000,  0.0000,  0.0000)
 128 H     12.275085    1.535221   20.067372    ( 0.0000,  0.0000,  0.0000)
 129 H     12.117750    3.328747   20.001247    ( 0.0000,  0.0000,  0.0000)
 130 H      8.698240    5.555157   19.843395    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070941    7.071995   18.550202    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837962    6.758578   20.052868    ( 0.0000,  0.0000,  0.0000)
 133 H     10.727355    8.987920   19.646610    ( 0.0000,  0.0000,  0.0000)
 134 H     11.899439    8.906066   18.565955    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539698    8.411021   19.666762    ( 0.0000,  0.0000,  0.0000)
 136 H      9.102363    9.345670   18.523737    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360497    5.833096   20.048761    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328239    7.532746   20.089394    ( 0.0000,  0.0000,  0.0000)
 139 O     15.149556    2.589600   19.575538    ( 0.0000,  0.0000,  0.0000)
 140 O     11.591331    4.458402   19.564960    ( 0.0000,  0.0000,  0.0000)
 141 O      9.074039    0.381512   19.534593    ( 0.0000,  0.0000,  0.0000)
 142 O     12.652096    2.415962   20.431701    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183230    7.011107   19.562505    ( 0.0000,  0.0000,  0.0000)
 144 O     11.747739    8.918240   19.570934    ( 0.0000,  0.0000,  0.0000)
 145 O      9.209529    4.702462   20.065045    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831026    6.680275   20.432265    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:39:20  -3.72   +inf  -537.231999    4             
iter:   2  08:40:17  -4.26  -3.05  -537.208413    3             
iter:   3  08:41:15  -4.92  -3.18  -537.195488    3             
iter:   4  08:42:12  -5.20  -3.44  -537.192377    3             
iter:   5  08:43:10  -5.20  -3.71  -537.191067    3             
iter:   6  08:44:07  -5.91  -3.75  -537.190812    2             
iter:   7  08:45:04  -5.94  -3.85  -537.190564    3             
iter:   8  08:46:01  -5.96  -4.11  -537.190823    2             
iter:   9  08:46:59  -6.58  -4.27  -537.190880    2             
iter:  10  08:47:56  -6.37  -4.21  -537.190572    2             
iter:  11  08:48:54  -7.60  -4.48  -537.190601    2             

Converged after 11 iterations.

Dipole moment: (91.502421, -17.981466, 0.959466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.750564
Potential:     +923.777644
External:        +0.000000
XC:            -249.532512
Entropy (-ST):   -1.071935
Local:          +21.850798
--------------------------
Free energy:   -537.726568
Extrapolated:  -537.190601

Fermi level: -1.93535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02487    0.35497
  0   592     -2.01039    0.33962
  0   593     -1.91635    0.22631
  0   594     -1.89731    0.20301

  1   591     -2.08077    0.40532
  1   592     -2.01534    0.34497
  1   593     -1.99116    0.31801
  1   594     -1.98130    0.30644


No gap

Forces in eV/Ang:
  0 Cu   -0.00120   -0.00028    0.03542
  1 Cu    0.00096    0.00303    0.04654
  2 Cu    0.00159    0.00004    0.04235
  3 Cu    0.00096    0.00053    0.04493
  4 Cu    0.00337   -0.01015   -0.03625
  5 Cu    0.00889   -0.00783   -0.02769
  6 Cu   -0.00420   -0.00999   -0.02163
  7 Cu   -0.00852   -0.01268   -0.01682
  8 Cu    0.00125   -0.00143   -0.00240
  9 Cu    0.00035   -0.00186   -0.00121
 10 Cu    0.00099    0.00005   -0.00557
 11 Cu    0.00261   -0.00158    0.00388
 12 Cu   -0.00575   -0.00391   -0.00241
 13 Cu    0.00018    0.00642   -0.01160
 14 Cu    0.00288   -0.00400   -0.01737
 15 Cu    0.00149    0.00194   -0.00784
 16 Cu   -0.00093    0.00074    0.04560
 17 Cu   -0.00163    0.00143    0.03633
 18 Cu    0.00220    0.00028    0.03696
 19 Cu    0.00035    0.00016    0.04038
 20 Cu   -0.01271   -0.01347   -0.03518
 21 Cu   -0.00997   -0.01084   -0.02156
 22 Cu   -0.00459   -0.00162   -0.02957
 23 Cu    0.00029    0.00041    0.00018
 24 Cu   -0.00123    0.00058   -0.00782
 25 Cu    0.00072   -0.00045    0.00091
 26 Cu   -0.00121   -0.00215   -0.00472
 27 Cu   -0.00277   -0.00129    0.00108
 28 Cu    0.00155    0.00161   -0.01001
 29 Cu   -0.00304   -0.00606   -0.00844
 30 Cu    0.00090    0.00004    0.04550
 31 Cu   -0.00019    0.00133    0.03706
 32 Cu   -0.01149    0.00136   -0.05023
 33 Cu   -0.00571   -0.00520   -0.04669
 34 Cu    0.00145    0.00313   -0.00325
 35 Cu    0.00167    0.00112    0.00087
 36 Cu    0.00479   -0.00536   -0.00391
 37 Cu   -0.00123    0.00117   -0.00386
 38 Cu    0.00024    0.00131    0.04284
 39 Cu    0.00085    0.00279    0.04527
 40 Cu   -0.00672   -0.00338   -0.04687
 41 Cu    0.00600   -0.00761   -0.02977
 42 Cu    0.00711   -0.00706   -0.03136
 43 Cu   -0.00095   -0.00173   -0.00449
 44 Cu    0.00051    0.00155   -0.00274
 45 Cu   -0.00422    0.00178   -0.00263
 46 Cu    0.00201   -0.00153   -0.00507
 47 Cu   -0.00188    0.00158   -0.01210
 48 H     0.06410   -0.09356    0.01249
 49 H     0.00311    0.00268    0.00379
 50 H    -0.00111   -0.00254   -0.00992
 51 H     0.02868   -0.01340   -0.00770
 52 H     0.01619    0.00596   -0.10549
 53 H    -0.00885   -0.02311   -0.00118
 54 H     0.00588    0.00287    0.01227
 55 H    -0.02452   -0.01072   -0.02000
 56 H    -0.01506    0.00732   -0.02012
 57 H    -0.02715    0.05167    0.00117
 58 H     0.01137    0.00100    0.03489
 59 H    -0.00982    0.00253    0.00876
 60 H     0.03522   -0.00331    0.00575
 61 H    -0.00329    0.01006    0.07097
 62 H     0.00010    0.00658   -0.01179
 63 H    -0.00502   -0.00484   -0.04238
 64 H    -0.01177   -0.01781   -0.01299
 65 H    -0.03738    0.05268   -0.02767
 66 O     0.03810    0.01649    0.01157
 67 O    -0.05554   -0.02298    0.13171
 68 O     0.00357   -0.03021    0.06911
 69 O     0.02284    0.00900    0.05853
 70 O     0.00803    0.00510   -0.06872
 71 O    -0.04350   -0.00441   -0.08568
 72 O    -0.00370    0.03424   -0.02580
 73 O     0.03417   -0.02524    0.03429
 74 Cu    0.00018    0.00106    0.03857
 75 Cu    0.00144    0.00244    0.04472
 76 Cu    0.00202    0.00198    0.04329
 77 Cu    0.00090    0.00012    0.04355
 78 Cu   -0.00004   -0.00416   -0.02646
 79 Cu    0.01160   -0.00418   -0.04592
 80 Cu   -0.00331   -0.02027   -0.03316
 81 Cu   -0.00130   -0.01026   -0.01727
 82 Cu   -0.00018    0.00256   -0.00266
 83 Cu    0.00159    0.00271    0.00219
 84 Cu    0.00210    0.00117    0.00173
 85 Cu   -0.00308    0.00061    0.00041
 86 Cu   -0.00504   -0.00414   -0.00401
 87 Cu   -0.00499    0.00063   -0.00597
 88 Cu    0.00123   -0.00326   -0.01129
 89 Cu    0.00536    0.00372   -0.00323
 90 Cu   -0.00141   -0.00065    0.04547
 91 Cu   -0.00055    0.00285    0.03727
 92 Cu    0.00185    0.00211    0.03833
 93 Cu    0.00064   -0.00045    0.04446
 94 Cu   -0.00858   -0.01684   -0.02703
 95 Cu   -0.00117   -0.00974   -0.01787
 96 Cu   -0.00995   -0.00247   -0.03137
 97 Cu    0.00277   -0.00235   -0.00075
 98 Cu   -0.00076    0.00039    0.00191
 99 Cu   -0.00375   -0.00240   -0.00331
100 Cu   -0.00174    0.00081   -0.00084
101 Cu   -0.00083    0.00390   -0.00048
102 Cu   -0.00091    0.00045   -0.00383
103 Cu   -0.00089    0.00161   -0.00614
104 Cu    0.00054    0.00010    0.04378
105 Cu   -0.00131    0.00222    0.03618
106 Cu   -0.00957   -0.00223   -0.03175
107 Cu   -0.00581    0.00320   -0.04709
108 Cu   -0.00404   -0.00184   -0.00067
109 Cu   -0.00157    0.00011   -0.00338
110 Cu    0.00463   -0.00324    0.01174
111 Cu    0.00056   -0.00154   -0.00014
112 Cu    0.00190    0.00138    0.04148
113 Cu    0.00285    0.00037    0.04384
114 Cu   -0.00510   -0.01243   -0.04794
115 Cu    0.00999   -0.00589   -0.03951
116 Cu    0.00661   -0.00862   -0.02926
117 Cu    0.00090   -0.00284   -0.00153
118 Cu    0.00389   -0.00130   -0.00377
119 Cu    0.00344    0.00169   -0.01026
120 Cu    0.00524   -0.00227   -0.00235
121 Cu   -0.00032    0.00031   -0.01292
122 H    -0.00771    0.00869   -0.00712
123 H     0.02142    0.00236    0.06603
124 H     0.08264    0.01024   -0.02584
125 H    -0.02887   -0.00068   -0.00213
126 H    -0.00046   -0.01281   -0.04799
127 H     0.00901    0.01886   -0.00805
128 H    -0.00382   -0.00919   -0.00198
129 H    -0.00072    0.02663   -0.01015
130 H     0.00429   -0.03052    0.00122
131 H     0.00117    0.00984    0.03777
132 H     0.01810    0.00303   -0.00455
133 H    -0.06893    0.00947    0.00447
134 H     0.00426    0.00279   -0.00717
135 H     0.03479    0.07848   -0.00910
136 H     0.00927    0.00738   -0.04990
137 H     0.02429    0.02445    0.01828
138 H     0.01057   -0.01259    0.00733
139 O    -0.07933    0.13086   -0.08156
140 O    -0.00665    0.05695    0.04477
141 O    -0.06024   -0.09584    0.07994
142 O    -0.12706    0.04716    0.03845
143 O     0.04673   -0.07331   -0.04248
144 O     0.11401   -0.02751    0.02326
145 O    -0.03774    0.00897   -0.00456
146 O    -0.06847   -0.04842   -0.01548

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161589    1.469201   14.189805    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443998    3.691435   14.190501    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730333    1.472645   14.197613    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015355    3.692475   14.197021    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292718    4.422849   16.311950    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013722    2.202514   16.312335    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722168    4.426310   16.284869    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437715    2.197058   16.305546    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728966    5.923960   14.197316    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015961    8.144599   14.198450    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293672    5.917170   14.193709    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581173    8.151644   14.184910    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580307    6.653843   16.260259    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293469    8.876787   16.308592    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010237    6.650967   16.311994    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296745    1.466910   14.195597    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582617    3.698633   14.193634    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154166    4.425403   16.281338    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584074    2.198677   16.277872    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161349    5.922205   14.189680    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443518    8.143066   14.190495    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722819    8.877864   16.282006    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437391    6.647272   16.308538    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152676    8.875021   16.283023    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304150    1.757463   19.690057    ( 0.0000,  0.0000,  0.0000)
  49 H      7.397636    2.647684   18.547338    ( 0.0000,  0.0000,  0.0000)
  50 H      6.129315    2.367946   20.084617    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055124    4.565862   19.683355    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200532    4.506174   18.580944    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771198    4.007404   19.689458    ( 0.0000,  0.0000,  0.0000)
  54 H      1.383234    4.883655   18.537550    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698833    1.424777   20.057510    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621411    3.144025   20.071776    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355794    6.175100   19.665970    ( 0.0000,  0.0000,  0.0000)
  58 H      7.556076    6.924424   18.586957    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796403    6.870453   20.008623    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054538    9.027473   19.660297    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213745    8.870903   18.586189    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795339    8.471813   19.705201    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362735    9.360488   18.541878    ( 0.0000,  0.0000,  0.0000)
  64 H      4.892507    5.932804   20.286741    ( 0.0000,  0.0000,  0.0000)
  65 H      4.816041    7.508935   20.306523    ( 0.0000,  0.0000,  0.0000)
  66 O      7.506201    2.569244   19.553483    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059899    4.462306   19.582119    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330092    0.409986   19.555110    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130972    2.297181   20.443689    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739040    6.960871   19.573827    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063254    8.950984   19.582264    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327671    4.845630   19.551582    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356529    6.739870   20.649991    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873530    1.471729   14.185351    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155126    3.693136   14.193072    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444387    1.472570   14.196622    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732319    3.690563   14.195406    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009123    4.421297   16.317832    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726317    2.199995   16.317413    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.441875    4.426776   16.270460    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151738    2.196727   16.301780    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445920    5.925612   14.194551    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730605    8.144968   14.199399    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010060    5.916755   14.199879    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292782    8.147732   14.192133    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294684    6.649864   16.288946    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006198    8.871836   16.324599    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725695    6.652797   16.318237    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010216    1.463702   14.200806    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294092    3.695411   14.191558    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.864919    4.425562   16.291295    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295853    2.197696   16.287105    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874979    5.920553   14.190489    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158460    8.146744   14.185502    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437506    8.879635   16.286208    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154717    6.655321   16.292136    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865812    8.878759   16.269798    ( 0.0000,  0.0000,  0.0000)
 122 H      8.076129    1.722260   19.655883    ( 0.0000,  0.0000,  0.0000)
 123 H     15.007932    2.620734   18.571450    ( 0.0000,  0.0000,  0.0000)
 124 H     13.644007    2.446252   20.127389    ( 0.0000,  0.0000,  0.0000)
 125 H     10.491576    4.569159   19.746148    ( 0.0000,  0.0000,  0.0000)
 126 H     11.694264    4.454894   18.556698    ( 0.0000,  0.0000,  0.0000)
 127 H      8.600428    3.934207   19.852514    ( 0.0000,  0.0000,  0.0000)
 128 H     12.275116    1.528380   20.065860    ( 0.0000,  0.0000,  0.0000)
 129 H     12.124589    3.319192   20.004658    ( 0.0000,  0.0000,  0.0000)
 130 H      8.699180    5.553065   19.839671    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071442    7.071290   18.550666    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838536    6.762678   20.054565    ( 0.0000,  0.0000,  0.0000)
 133 H     10.724983    8.986267   19.644801    ( 0.0000,  0.0000,  0.0000)
 134 H     11.897880    8.905374   18.563809    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538759    8.410081   19.665291    ( 0.0000,  0.0000,  0.0000)
 136 H      9.101960    9.345334   18.523500    ( 0.0000,  0.0000,  0.0000)
 137 H     12.362597    5.837467   20.051225    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328885    7.536947   20.088553    ( 0.0000,  0.0000,  0.0000)
 139 O     15.147094    2.590234   19.575832    ( 0.0000,  0.0000,  0.0000)
 140 O     11.598113    4.461092   19.565244    ( 0.0000,  0.0000,  0.0000)
 141 O      9.074137    0.378150   19.534935    ( 0.0000,  0.0000,  0.0000)
 142 O     12.652629    2.409308   20.432535    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184132    7.010769   19.561290    ( 0.0000,  0.0000,  0.0000)
 144 O     11.747507    8.917792   19.569677    ( 0.0000,  0.0000,  0.0000)
 145 O      9.212401    4.703534   20.062053    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831292    6.685811   20.433579    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:29  -4.05   +inf  -537.220527    3             
iter:   2  08:51:26  -4.32  -3.10  -537.210095    3             
iter:   3  08:52:24  -5.07  -3.22  -537.193523    3             
iter:   4  08:53:21  -5.52  -3.60  -537.192250    3             
iter:   5  08:54:18  -5.62  -3.88  -537.192363    3             
iter:   6  08:55:16  -6.08  -3.93  -537.192489    2             
iter:   7  08:56:13  -6.62  -3.98  -537.192023    2             
iter:   8  08:57:11  -6.18  -4.18  -537.191724    2             
iter:   9  08:58:08  -6.72  -4.48  -537.191661    2             
iter:  10  08:59:06  -7.00  -4.31  -537.191746    2             
iter:  11  09:00:03  -7.41  -4.70  -537.191780    2             

Converged after 11 iterations.

Dipole moment: (91.442078, -17.935457, 0.957709) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1233.363863
Potential:     +924.350261
External:        +0.000000
XC:            -249.480091
Entropy (-ST):   -1.071887
Local:          +21.837857
--------------------------
Free energy:   -537.727724
Extrapolated:  -537.191780

Fermi level: -1.93595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02552    0.35503
  0   592     -2.01079    0.33942
  0   593     -1.91677    0.22610
  0   594     -1.89837    0.20357

  1   591     -2.08124    0.40522
  1   592     -2.01604    0.34509
  1   593     -1.99205    0.31834
  1   594     -1.98158    0.30606


No gap

Forces in eV/Ang:
  0 Cu   -0.00092   -0.00031    0.03584
  1 Cu    0.00099    0.00304    0.04674
  2 Cu    0.00237    0.00001    0.04351
  3 Cu    0.00149    0.00048    0.04560
  4 Cu    0.00322   -0.00924   -0.03977
  5 Cu    0.00827   -0.00764   -0.03213
  6 Cu   -0.00434   -0.00941   -0.02534
  7 Cu   -0.00831   -0.01193   -0.02246
  8 Cu    0.00001   -0.00018   -0.00188
  9 Cu   -0.00009    0.00023   -0.00422
 10 Cu    0.00027    0.00052   -0.00204
 11 Cu    0.00061    0.00071   -0.00200
 12 Cu    0.00284   -0.00091   -0.00483
 13 Cu   -0.00252   -0.00654   -0.00915
 14 Cu    0.00039   -0.00247   -0.00917
 15 Cu    0.00157   -0.00640   -0.00688
 16 Cu   -0.00108    0.00085    0.04560
 17 Cu   -0.00211    0.00134    0.03596
 18 Cu    0.00249    0.00023    0.03741
 19 Cu    0.00045    0.00017    0.04035
 20 Cu   -0.01338   -0.01372   -0.04071
 21 Cu   -0.01095   -0.01182   -0.02536
 22 Cu   -0.00535   -0.00262   -0.03328
 23 Cu   -0.00039   -0.00055   -0.00071
 24 Cu    0.00101   -0.00060   -0.00194
 25 Cu    0.00169   -0.00052    0.00171
 26 Cu    0.00137   -0.00145   -0.00311
 27 Cu    0.00246    0.00041   -0.00408
 28 Cu   -0.00450    0.00090   -0.00741
 29 Cu   -0.00230    0.00595   -0.00815
 30 Cu    0.00057   -0.00003    0.04529
 31 Cu   -0.00071    0.00152    0.03704
 32 Cu   -0.01140    0.00197   -0.05424
 33 Cu   -0.00569   -0.00544   -0.04919
 34 Cu    0.00120    0.00100   -0.00460
 35 Cu    0.00246    0.00263    0.00001
 36 Cu   -0.00374   -0.00112   -0.00573
 37 Cu    0.00143   -0.00158   -0.00323
 38 Cu    0.00065    0.00123    0.04352
 39 Cu    0.00135    0.00283    0.04594
 40 Cu   -0.00741   -0.00381   -0.04903
 41 Cu    0.00507   -0.00819   -0.03500
 42 Cu    0.00705   -0.00791   -0.03395
 43 Cu   -0.00142   -0.00008   -0.00243
 44 Cu   -0.00033   -0.00061   -0.00022
 45 Cu   -0.00202    0.00270   -0.00948
 46 Cu   -0.00242    0.00676   -0.00383
 47 Cu    0.00043    0.00110   -0.00446
 48 H     0.00299   -0.00343    0.00636
 49 H     0.00651    0.00350    0.01485
 50 H    -0.01043    0.00470   -0.00007
 51 H     0.01750   -0.01222   -0.00560
 52 H    -0.00163   -0.00352    0.01219
 53 H     0.00424    0.00161   -0.00531
 54 H     0.00473    0.00002   -0.00671
 55 H    -0.00610    0.01361    0.00270
 56 H    -0.01431    0.02477   -0.01608
 57 H    -0.00949    0.02403    0.00372
 58 H    -0.00142   -0.00002    0.01614
 59 H    -0.00679    0.00422   -0.00154
 60 H     0.00332   -0.00077    0.00839
 61 H     0.00294    0.00711    0.01667
 62 H    -0.01421   -0.01455   -0.00705
 63 H    -0.00674   -0.00423   -0.01878
 64 H    -0.00385    0.00161   -0.00530
 65 H    -0.01710    0.01793   -0.01652
 66 O     0.01939   -0.01534   -0.00341
 67 O    -0.02724    0.00736   -0.02894
 68 O     0.00771    0.00827    0.02597
 69 O     0.02764   -0.06140    0.00933
 70 O     0.00638   -0.00557   -0.02928
 71 O     0.00392    0.00110   -0.01201
 72 O    -0.00286   -0.00355    0.00616
 73 O     0.00758   -0.00773    0.00482
 74 Cu   -0.00017    0.00105    0.03916
 75 Cu    0.00139    0.00252    0.04570
 76 Cu    0.00149    0.00186    0.04305
 77 Cu    0.00042    0.00016    0.04390
 78 Cu   -0.00039   -0.00417   -0.02878
 79 Cu    0.01145   -0.00329   -0.04799
 80 Cu   -0.00332   -0.02090   -0.03440
 81 Cu   -0.00083   -0.01024   -0.01924
 82 Cu    0.00219    0.00130   -0.00486
 83 Cu   -0.00044    0.00052   -0.00005
 84 Cu   -0.00046    0.00014   -0.00163
 85 Cu    0.00113   -0.00005   -0.00172
 86 Cu   -0.00067   -0.00074   -0.00405
 87 Cu    0.00147   -0.00109   -0.00411
 88 Cu    0.00064   -0.00024   -0.00200
 89 Cu    0.00268    0.00058   -0.00231
 90 Cu   -0.00111   -0.00078    0.04648
 91 Cu   -0.00007    0.00261    0.03816
 92 Cu    0.00163    0.00211    0.03885
 93 Cu    0.00059   -0.00059    0.04533
 94 Cu   -0.00780   -0.01677   -0.02846
 95 Cu   -0.00094   -0.01023   -0.02074
 96 Cu   -0.00957   -0.00299   -0.03348
 97 Cu    0.00095    0.00009   -0.00135
 98 Cu   -0.00006    0.00005   -0.00117
 99 Cu   -0.00077    0.00013   -0.00129
100 Cu   -0.00224   -0.00051   -0.00219
101 Cu   -0.00118    0.00241   -0.00638
102 Cu    0.00172    0.00135   -0.00032
103 Cu    0.00399    0.00127   -0.00260
104 Cu    0.00067    0.00005    0.04497
105 Cu   -0.00082    0.00237    0.03739
106 Cu   -0.01002   -0.00265   -0.03321
107 Cu   -0.00558    0.00323   -0.04897
108 Cu   -0.00071   -0.00019   -0.00129
109 Cu   -0.00175    0.00073   -0.00242
110 Cu    0.00311    0.00108    0.00402
111 Cu   -0.00222   -0.00346   -0.00079
112 Cu    0.00128    0.00152    0.04164
113 Cu    0.00228    0.00031    0.04398
114 Cu   -0.00495   -0.01251   -0.05188
115 Cu    0.01080   -0.00631   -0.04233
116 Cu    0.00716   -0.00923   -0.03285
117 Cu    0.00127   -0.00026    0.00262
118 Cu    0.00057   -0.00089   -0.00299
119 Cu    0.00314    0.00132   -0.00592
120 Cu    0.00088   -0.00042   -0.00290
121 Cu    0.00111   -0.00155   -0.01200
122 H    -0.00956    0.01717   -0.00074
123 H     0.00765    0.00965    0.00343
124 H     0.03240   -0.00117   -0.00875
125 H    -0.01351   -0.00676   -0.00584
126 H     0.01105   -0.00702   -0.00693
127 H     0.01452    0.00552   -0.00717
128 H    -0.00637   -0.00828   -0.00352
129 H    -0.00847    0.01437   -0.00614
130 H    -0.00282    0.00311   -0.00572
131 H    -0.00473    0.01152   -0.01294
132 H     0.01201    0.00754   -0.00133
133 H    -0.02493    0.00486    0.00454
134 H     0.00279    0.00200    0.00433
135 H     0.00559    0.02454   -0.00046
136 H     0.00653    0.00360   -0.02426
137 H     0.01932    0.02262    0.01910
138 H    -0.00125    0.00732    0.00026
139 O     0.02154   -0.00225    0.00234
140 O     0.00601    0.00182   -0.00414
141 O    -0.01989   -0.01733    0.04082
142 O    -0.04092    0.01314    0.02191
143 O     0.02088   -0.03280    0.02187
144 O     0.04052   -0.00854   -0.00847
145 O    -0.00940   -0.00897    0.02017
146 O    -0.03130   -0.05043   -0.01464

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161291    1.468961   14.189105    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443636    3.691344   14.189238    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730116    1.472636   14.196599    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015284    3.692714   14.195902    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293216    4.422432   16.310814    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013321    2.201148   16.309720    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722124    4.425576   16.282745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438144    2.195947   16.303500    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728461    5.923649   14.196719    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015986    8.144341   14.197423    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293716    5.917004   14.193388    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581525    8.151290   14.183712    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580520    6.653681   16.259045    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292478    8.876924   16.305975    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009630    6.651916   16.309866    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297059    1.467076   14.194101    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583088    3.699190   14.193629    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153557    4.425109   16.280108    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584467    2.198309   16.276852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160902    5.922016   14.189111    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442988    8.142649   14.189957    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722600    8.878264   16.279559    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436858    6.648107   16.307486    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152677    8.875142   16.281990    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304978    1.756560   19.691414    ( 0.0000,  0.0000,  0.0000)
  49 H      7.399038    2.648363   18.548501    ( 0.0000,  0.0000,  0.0000)
  50 H      6.127816    2.367785   20.085285    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054893    4.563297   19.681800    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199275    4.504813   18.579970    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771151    4.008125   19.688419    ( 0.0000,  0.0000,  0.0000)
  54 H      1.383370    4.883857   18.536869    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697432    1.424100   20.057030    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621330    3.145309   20.070807    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356382    6.175812   19.666585    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554131    6.925101   18.584959    ( 0.0000,  0.0000,  0.0000)
  59 H      6.794394    6.871973   20.005778    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054759    9.028521   19.661147    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213444    8.873081   18.585713    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792969    8.470317   19.703780    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361625    9.359509   18.541275    ( 0.0000,  0.0000,  0.0000)
  64 H      4.893021    5.933236   20.284792    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815263    7.508767   20.303803    ( 0.0000,  0.0000,  0.0000)
  66 O      7.507407    2.568592   19.554319    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058642    4.461496   19.579488    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329371    0.408941   19.555857    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131814    2.295307   20.443066    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737793    6.960900   19.571167    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063436    8.954299   19.581641    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328056    4.844604   19.551410    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355546    6.740555   20.649208    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873990    1.471853   14.184028    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155051    3.693129   14.193035    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444264    1.472555   14.195776    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732799    3.690297   14.194579    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008990    4.420934   16.316613    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726420    2.199641   16.316268    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442243    4.426659   16.269700    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151826    2.196553   16.300951    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446314    5.925585   14.193697    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730716    8.144937   14.198697    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010196    5.916699   14.199314    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292260    8.147433   14.191303    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294447    6.649954   16.287239    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006312    8.872052   16.324132    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726408    6.652750   16.317135    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010273    1.463508   14.200128    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293829    3.695250   14.190856    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865279    4.425478   16.292285    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295283    2.197085   16.286333    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875245    5.920414   14.190723    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158612    8.146617   14.184383    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437826    8.879940   16.285078    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154921    6.655233   16.290364    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866017    8.878562   16.267322    ( 0.0000,  0.0000,  0.0000)
 122 H      8.076534    1.723051   19.656480    ( 0.0000,  0.0000,  0.0000)
 123 H     15.009720    2.622742   18.571713    ( 0.0000,  0.0000,  0.0000)
 124 H     13.645152    2.445122   20.127684    ( 0.0000,  0.0000,  0.0000)
 125 H     10.492287    4.569045   19.743522    ( 0.0000,  0.0000,  0.0000)
 126 H     11.697489    4.454315   18.556637    ( 0.0000,  0.0000,  0.0000)
 127 H      8.603192    3.933360   19.850880    ( 0.0000,  0.0000,  0.0000)
 128 H     12.274391    1.528230   20.065549    ( 0.0000,  0.0000,  0.0000)
 129 H     12.123537    3.319188   20.005373    ( 0.0000,  0.0000,  0.0000)
 130 H      8.699107    5.553680   19.837771    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071029    7.072869   18.550896    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839564    6.763462   20.054847    ( 0.0000,  0.0000,  0.0000)
 133 H     10.724502    8.986144   19.645675    ( 0.0000,  0.0000,  0.0000)
 134 H     11.898849    8.905579   18.563385    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537228    8.411161   19.665293    ( 0.0000,  0.0000,  0.0000)
 136 H      9.103220    9.345165   18.524104    ( 0.0000,  0.0000,  0.0000)
 137 H     12.363789    5.837851   20.053056    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328661    7.537317   20.089003    ( 0.0000,  0.0000,  0.0000)
 139 O     15.148895    2.589384   19.576711    ( 0.0000,  0.0000,  0.0000)
 140 O     11.600244    4.462278   19.564460    ( 0.0000,  0.0000,  0.0000)
 141 O      9.072858    0.378190   19.535825    ( 0.0000,  0.0000,  0.0000)
 142 O     12.651994    2.408948   20.433275    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184746    7.010405   19.561412    ( 0.0000,  0.0000,  0.0000)
 144 O     11.748662    8.917750   19.569657    ( 0.0000,  0.0000,  0.0000)
 145 O      9.212528    4.704139   20.062842    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830932    6.685081   20.433023    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:01:39  -4.26   +inf  -537.209292    3             
iter:   2  09:02:36  -4.64  -3.24  -537.201132    3             
iter:   3  09:03:33  -5.30  -3.40  -537.193548    3             
iter:   4  09:04:30  -5.65  -3.67  -537.192458    3             
iter:   5  09:05:28  -5.87  -3.97  -537.192544    3             
iter:   6  09:06:25  -6.47  -4.08  -537.192562    2             
iter:   7  09:07:22  -6.73  -4.15  -537.192309    2             
iter:   8  09:08:19  -6.59  -4.36  -537.192160    2             
iter:   9  09:09:17  -7.06  -4.58  -537.192099    2             
iter:  10  09:10:14  -6.96  -4.48  -537.192190    2             
iter:  11  09:11:11  -8.20  -4.78  -537.192164    2             

Converged after 11 iterations.

Dipole moment: (91.605561, -18.346887, 0.958284) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.820799
Potential:     +923.902776
External:        +0.000000
XC:            -249.582841
Entropy (-ST):   -1.071872
Local:          +21.844636
--------------------------
Free energy:   -537.728100
Extrapolated:  -537.192164

Fermi level: -1.93554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02518    0.35510
  0   592     -2.01020    0.33921
  0   593     -1.91599    0.22564
  0   594     -1.89856    0.20429

  1   591     -2.08064    0.40507
  1   592     -2.01575    0.34521
  1   593     -1.99219    0.31898
  1   594     -1.98078    0.30560


No gap

Forces in eV/Ang:
  0 Cu   -0.00104   -0.00037    0.03579
  1 Cu    0.00113    0.00329    0.04642
  2 Cu    0.00201   -0.00003    0.04376
  3 Cu    0.00130    0.00064    0.04572
  4 Cu    0.00306   -0.00943   -0.04469
  5 Cu    0.00761   -0.00852   -0.03482
  6 Cu   -0.00292   -0.00818   -0.02867
  7 Cu   -0.00890   -0.01238   -0.02650
  8 Cu   -0.00027    0.00007   -0.00142
  9 Cu   -0.00094   -0.00040    0.00067
 10 Cu    0.00055   -0.00008   -0.00570
 11 Cu    0.00293   -0.00088    0.00212
 12 Cu   -0.00472   -0.00062   -0.00019
 13 Cu    0.00254    0.00603   -0.00169
 14 Cu    0.00080    0.00066   -0.00821
 15 Cu   -0.00241    0.00425   -0.00168
 16 Cu   -0.00094    0.00082    0.04562
 17 Cu   -0.00189    0.00120    0.03610
 18 Cu    0.00247    0.00030    0.03738
 19 Cu    0.00046   -0.00010    0.04039
 20 Cu   -0.01329   -0.01486   -0.04447
 21 Cu   -0.01076   -0.01068   -0.02888
 22 Cu   -0.00443   -0.00214   -0.03449
 23 Cu    0.00062    0.00134   -0.00027
 24 Cu   -0.00014    0.00009   -0.00511
 25 Cu    0.00097    0.00009    0.00075
 26 Cu   -0.00092   -0.00006   -0.00006
 27 Cu   -0.00263    0.00117   -0.00060
 28 Cu    0.00428   -0.00059   -0.00098
 29 Cu   -0.00012   -0.00491   -0.00143
 30 Cu    0.00093   -0.00010    0.04499
 31 Cu   -0.00035    0.00159    0.03687
 32 Cu   -0.01096    0.00159   -0.05961
 33 Cu   -0.00671   -0.00592   -0.05324
 34 Cu    0.00252    0.00175   -0.00033
 35 Cu    0.00119   -0.00088   -0.00047
 36 Cu    0.00441   -0.00267   -0.00244
 37 Cu   -0.00217   -0.00072   -0.00154
 38 Cu    0.00055    0.00133    0.04393
 39 Cu    0.00114    0.00262    0.04618
 40 Cu   -0.00758   -0.00408   -0.05224
 41 Cu    0.00415   -0.00831   -0.03769
 42 Cu    0.00620   -0.00713   -0.03809
 43 Cu    0.00102   -0.00065   -0.00287
 44 Cu    0.00053    0.00106   -0.00348
 45 Cu   -0.00152   -0.00203    0.00150
 46 Cu    0.00216   -0.00361   -0.00118
 47 Cu   -0.00113    0.00095   -0.00271
 48 H     0.01128   -0.01743   -0.00083
 49 H     0.00649    0.00162    0.01287
 50 H     0.02628   -0.00612   -0.01390
 51 H    -0.02133   -0.00655   -0.00267
 52 H     0.00569    0.00005   -0.04616
 53 H    -0.01727   -0.03565    0.00341
 54 H     0.00350    0.00096    0.01037
 55 H    -0.00022    0.00109   -0.00673
 56 H     0.01603   -0.02862    0.00711
 57 H     0.00344    0.00290   -0.00215
 58 H    -0.00064   -0.00025   -0.00588
 59 H     0.01043    0.00146   -0.00295
 60 H    -0.00197   -0.00038    0.00292
 61 H     0.00044    0.00991    0.01168
 62 H     0.00451    0.00937   -0.00261
 63 H    -0.00398   -0.00282    0.02446
 64 H    -0.00373    0.00146   -0.00263
 65 H    -0.01756    0.02555   -0.01395
 66 O    -0.00298    0.04494   -0.01465
 67 O     0.02576   -0.01240    0.05828
 68 O    -0.00512   -0.02327   -0.02194
 69 O    -0.06637    0.04902    0.01415
 70 O    -0.00617   -0.00682    0.00431
 71 O    -0.00194   -0.02445   -0.01053
 72 O     0.01735    0.04832   -0.02226
 73 O     0.00916   -0.01305    0.00544
 74 Cu   -0.00020    0.00110    0.03927
 75 Cu    0.00128    0.00246    0.04590
 76 Cu    0.00166    0.00190    0.04302
 77 Cu    0.00036    0.00019    0.04395
 78 Cu   -0.00083   -0.00352   -0.03099
 79 Cu    0.01225   -0.00362   -0.05357
 80 Cu   -0.00312   -0.02130   -0.03837
 81 Cu   -0.00078   -0.01033   -0.02253
 82 Cu   -0.00098    0.00180    0.00047
 83 Cu    0.00181    0.00191    0.00009
 84 Cu    0.00167    0.00084    0.00089
 85 Cu   -0.00395    0.00070    0.00061
 86 Cu   -0.00077   -0.00097   -0.00243
 87 Cu   -0.00180    0.00206   -0.00395
 88 Cu   -0.00070   -0.00034   -0.00659
 89 Cu    0.00180    0.00197   -0.00236
 90 Cu   -0.00107   -0.00066    0.04675
 91 Cu   -0.00019    0.00259    0.03868
 92 Cu    0.00146    0.00207    0.03901
 93 Cu    0.00073   -0.00057    0.04546
 94 Cu   -0.00799   -0.01729   -0.03252
 95 Cu   -0.00058   -0.01057   -0.02411
 96 Cu   -0.00968   -0.00319   -0.03721
 97 Cu    0.00025   -0.00182    0.00131
 98 Cu   -0.00134    0.00072    0.00113
 99 Cu   -0.00307   -0.00135   -0.00282
100 Cu    0.00041    0.00224   -0.00073
101 Cu    0.00111    0.00133   -0.00011
102 Cu    0.00094   -0.00126   -0.00426
103 Cu   -0.00156    0.00095   -0.00359
104 Cu    0.00064    0.00003    0.04524
105 Cu   -0.00095    0.00239    0.03767
106 Cu   -0.00999   -0.00284   -0.03662
107 Cu   -0.00553    0.00494   -0.05163
108 Cu   -0.00197   -0.00073   -0.00059
109 Cu    0.00030   -0.00065   -0.00122
110 Cu    0.00199   -0.00078    0.00131
111 Cu    0.00359    0.00102   -0.00012
112 Cu    0.00137    0.00145    0.04181
113 Cu    0.00224    0.00026    0.04412
114 Cu   -0.00475   -0.01442   -0.05587
115 Cu    0.01131   -0.00652   -0.04662
116 Cu    0.00643   -0.00956   -0.03399
117 Cu    0.00125   -0.00179   -0.00212
118 Cu    0.00267   -0.00082   -0.00050
119 Cu    0.00048   -0.00164   -0.00494
120 Cu    0.00284   -0.00048    0.00132
121 Cu   -0.00226    0.00010   -0.00344
122 H     0.01351   -0.02003    0.00187
123 H     0.01485   -0.00035    0.02982
124 H    -0.01517    0.00733    0.00323
125 H    -0.00292    0.00241    0.00269
126 H     0.00612   -0.00611   -0.02521
127 H     0.00315    0.01196   -0.00362
128 H    -0.00338    0.00144    0.00152
129 H     0.00407    0.01705   -0.00751
130 H     0.00248   -0.02007    0.00028
131 H    -0.00009    0.00337   -0.01061
132 H    -0.01065   -0.00396    0.00411
133 H     0.02700    0.00184   -0.00015
134 H     0.00056    0.00217    0.01688
135 H    -0.00317    0.00362    0.00029
136 H     0.00412    0.00191   -0.01054
137 H    -0.01139   -0.02858   -0.01450
138 H     0.00015   -0.00826    0.00050
139 O    -0.02151    0.02548   -0.02410
140 O    -0.04010   -0.00608    0.02092
141 O     0.01369   -0.00922    0.01977
142 O     0.00207    0.01990   -0.00854
143 O    -0.00378   -0.00745    0.01988
144 O    -0.01934   -0.00970   -0.00969
145 O    -0.00582    0.00775   -0.00109
146 O     0.03163    0.03464    0.01564

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161395    1.469045   14.189350    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443763    3.691376   14.189680    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730192    1.472639   14.196954    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015309    3.692630   14.196294    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293041    4.422578   16.311212    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013461    2.201627   16.310636    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722139    4.425833   16.283489    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437993    2.196336   16.304216    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728638    5.923758   14.196928    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015977    8.144431   14.197783    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293700    5.917062   14.193501    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581402    8.151414   14.184132    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580446    6.653738   16.259471    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292825    8.876876   16.306892    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009843    6.651584   16.310611    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296949    1.467018   14.194625    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582923    3.698995   14.193630    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153770    4.425212   16.280539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584329    2.198438   16.277209    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161059    5.922082   14.189310    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443174    8.142795   14.190145    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722677    8.878124   16.280416    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437045    6.647815   16.307855    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152677    8.875100   16.282351    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304688    1.756876   19.690939    ( 0.0000,  0.0000,  0.0000)
  49 H      7.398547    2.648126   18.548093    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128341    2.367841   20.085051    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054974    4.564195   19.682345    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199715    4.505289   18.580311    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771168    4.007872   19.688783    ( 0.0000,  0.0000,  0.0000)
  54 H      1.383323    4.883786   18.537108    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697923    1.424337   20.057198    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621358    3.144859   20.071146    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356176    6.175563   19.666369    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554812    6.924864   18.585659    ( 0.0000,  0.0000,  0.0000)
  59 H      6.795097    6.871441   20.006775    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054682    9.028154   19.660849    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213549    8.872318   18.585880    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793799    8.470841   19.704278    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362014    9.359852   18.541486    ( 0.0000,  0.0000,  0.0000)
  64 H      4.892841    5.933085   20.285475    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815536    7.508826   20.304756    ( 0.0000,  0.0000,  0.0000)
  66 O      7.506984    2.568821   19.554026    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059082    4.461780   19.580409    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329623    0.409307   19.555595    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131519    2.295963   20.443284    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738229    6.960890   19.572098    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063372    8.953138   19.581859    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327921    4.844963   19.551470    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355890    6.740315   20.649482    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.873829    1.471810   14.184491    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155077    3.693132   14.193048    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444307    1.472560   14.196073    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732631    3.690390   14.194869    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009037    4.421061   16.317040    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726384    2.199765   16.316669    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442114    4.426700   16.269966    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151795    2.196614   16.301241    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446176    5.925595   14.193996    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730677    8.144948   14.198943    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010148    5.916718   14.199512    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292443    8.147538   14.191594    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294530    6.649922   16.287837    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006272    8.871976   16.324296    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726158    6.652767   16.317521    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010253    1.463576   14.200366    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293921    3.695306   14.191102    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865153    4.425507   16.291938    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295483    2.197299   16.286603    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875151    5.920463   14.190641    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158559    8.146661   14.184775    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437714    8.879833   16.285474    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154850    6.655264   16.290984    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865946    8.878631   16.268189    ( 0.0000,  0.0000,  0.0000)
 122 H      8.076392    1.722774   19.656271    ( 0.0000,  0.0000,  0.0000)
 123 H     15.009094    2.622039   18.571621    ( 0.0000,  0.0000,  0.0000)
 124 H     13.644751    2.445517   20.127580    ( 0.0000,  0.0000,  0.0000)
 125 H     10.492038    4.569085   19.744442    ( 0.0000,  0.0000,  0.0000)
 126 H     11.696360    4.454518   18.556658    ( 0.0000,  0.0000,  0.0000)
 127 H      8.602224    3.933657   19.851452    ( 0.0000,  0.0000,  0.0000)
 128 H     12.274645    1.528282   20.065658    ( 0.0000,  0.0000,  0.0000)
 129 H     12.123905    3.319190   20.005123    ( 0.0000,  0.0000,  0.0000)
 130 H      8.699133    5.553465   19.838437    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071173    7.072316   18.550815    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839204    6.763187   20.054749    ( 0.0000,  0.0000,  0.0000)
 133 H     10.724671    8.986187   19.645369    ( 0.0000,  0.0000,  0.0000)
 134 H     11.898510    8.905507   18.563533    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537764    8.410783   19.665292    ( 0.0000,  0.0000,  0.0000)
 136 H      9.102779    9.345224   18.523892    ( 0.0000,  0.0000,  0.0000)
 137 H     12.363372    5.837716   20.052415    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328739    7.537187   20.088846    ( 0.0000,  0.0000,  0.0000)
 139 O     15.148264    2.589682   19.576403    ( 0.0000,  0.0000,  0.0000)
 140 O     11.599498    4.461863   19.564735    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073306    0.378176   19.535514    ( 0.0000,  0.0000,  0.0000)
 142 O     12.652217    2.409074   20.433016    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184531    7.010533   19.561369    ( 0.0000,  0.0000,  0.0000)
 144 O     11.748257    8.917765   19.569664    ( 0.0000,  0.0000,  0.0000)
 145 O      9.212483    4.703927   20.062566    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831058    6.685336   20.433218    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:47  -5.07   +inf  -537.197551    3             
iter:   2  09:13:44  -5.09  -3.50  -537.194705    3             
iter:   3  09:14:42  -5.87  -3.63  -537.192592    2             
iter:   4  09:15:39  -6.44  -4.08  -537.192426    3             
iter:   5  09:16:36  -6.90  -4.38  -537.192283    2             
iter:   6  09:17:34  -6.96  -4.54  -537.192220    2             
iter:   7  09:18:31  -7.92  -4.55  -537.192245    2             

Converged after 7 iterations.

Dipole moment: (91.547668, -18.204841, 0.959656) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.871147
Potential:     +923.920308
External:        +0.000000
XC:            -249.552787
Entropy (-ST):   -1.071976
Local:          +21.847369
--------------------------
Free energy:   -537.728233
Extrapolated:  -537.192245

Fermi level: -1.93557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02507    0.35496
  0   592     -2.01034    0.33934
  0   593     -1.91613    0.22578
  0   594     -1.89854    0.20424

  1   591     -2.08075    0.40514
  1   592     -2.01566    0.34509
  1   593     -1.99203    0.31876
  1   594     -1.98092    0.30574


No gap

Forces in eV/Ang:
  0 Cu   -0.00099   -0.00038    0.03439
  1 Cu    0.00111    0.00359    0.04504
  2 Cu    0.00193   -0.00014    0.04221
  3 Cu    0.00117    0.00118    0.04427
  4 Cu    0.00268   -0.00949   -0.04245
  5 Cu    0.00781   -0.00792   -0.03278
  6 Cu   -0.00385   -0.00913   -0.02746
  7 Cu   -0.00872   -0.01221   -0.02383
  8 Cu    0.00015   -0.00106   -0.00206
  9 Cu   -0.00116   -0.00148   -0.00384
 10 Cu    0.00026   -0.00120   -0.00450
 11 Cu    0.00133   -0.00144   -0.00115
 12 Cu   -0.00026   -0.00155   -0.00493
 13 Cu   -0.00082   -0.00225   -0.00898
 14 Cu    0.00128   -0.00262   -0.00973
 15 Cu    0.00059   -0.00328   -0.00900
 16 Cu   -0.00105    0.00077    0.04365
 17 Cu   -0.00185    0.00122    0.03412
 18 Cu    0.00226    0.00030    0.03578
 19 Cu    0.00049   -0.00041    0.03866
 20 Cu   -0.01323   -0.01399   -0.04232
 21 Cu   -0.01128   -0.01126   -0.02757
 22 Cu   -0.00485   -0.00199   -0.03435
 23 Cu   -0.00047    0.00133   -0.00182
 24 Cu   -0.00027    0.00079   -0.00416
 25 Cu    0.00139    0.00087    0.00058
 26 Cu   -0.00018   -0.00073   -0.00277
 27 Cu   -0.00027    0.00071   -0.00436
 28 Cu   -0.00130    0.00029   -0.00817
 29 Cu   -0.00106    0.00177   -0.00843
 30 Cu    0.00112   -0.00000    0.04374
 31 Cu   -0.00040    0.00163    0.03522
 32 Cu   -0.01099    0.00149   -0.05704
 33 Cu   -0.00646   -0.00541   -0.05138
 34 Cu    0.00104    0.00028   -0.00321
 35 Cu    0.00232    0.00084   -0.00012
 36 Cu   -0.00033   -0.00342   -0.00803
 37 Cu    0.00041   -0.00109   -0.00647
 38 Cu    0.00048    0.00140    0.04226
 39 Cu    0.00097    0.00214    0.04455
 40 Cu   -0.00786   -0.00434   -0.05043
 41 Cu    0.00443   -0.00830   -0.03589
 42 Cu    0.00599   -0.00774   -0.03650
 43 Cu   -0.00130   -0.00003   -0.00429
 44 Cu    0.00018    0.00107   -0.00189
 45 Cu   -0.00198    0.00178   -0.00794
 46 Cu   -0.00005    0.00352   -0.00774
 47 Cu   -0.00066    0.00117   -0.01137
 48 H     0.00830   -0.01060   -0.00209
 49 H     0.00308    0.00032    0.01180
 50 H     0.01463   -0.00298   -0.01099
 51 H    -0.00608   -0.00307   -0.00106
 52 H     0.00493    0.00234   -0.02336
 53 H    -0.00917   -0.02404    0.00145
 54 H     0.00462    0.00100    0.00504
 55 H     0.00053    0.00674   -0.00341
 56 H     0.00497   -0.01135    0.00114
 57 H    -0.00245    0.00924   -0.00265
 58 H     0.00278   -0.00085    0.00430
 59 H     0.00722    0.00037    0.00190
 60 H    -0.00021   -0.00258    0.00272
 61 H     0.00221    0.00395    0.01468
 62 H     0.00247    0.00223   -0.00038
 63 H    -0.00142   -0.00045    0.00910
 64 H    -0.00399    0.00155    0.00105
 65 H    -0.01543    0.02388   -0.00962
 66 O    -0.00336    0.02497   -0.00399
 67 O     0.00823    0.00008    0.03551
 68 O    -0.00269   -0.01693   -0.00319
 69 O    -0.05356    0.01310    0.01221
 70 O    -0.00133   -0.00587   -0.00567
 71 O     0.00021   -0.02083   -0.01184
 72 O     0.01355    0.03498   -0.01268
 73 O     0.00902   -0.00922    0.00952
 74 Cu   -0.00035    0.00105    0.03755
 75 Cu    0.00141    0.00275    0.04407
 76 Cu    0.00168    0.00200    0.04159
 77 Cu    0.00037    0.00019    0.04209
 78 Cu   -0.00023   -0.00400   -0.03042
 79 Cu    0.01170   -0.00376   -0.05125
 80 Cu   -0.00272   -0.02084   -0.03675
 81 Cu   -0.00071   -0.01036   -0.02107
 82 Cu    0.00083    0.00081   -0.00328
 83 Cu    0.00120    0.00110    0.00073
 84 Cu    0.00098    0.00038   -0.00086
 85 Cu   -0.00050    0.00002   -0.00106
 86 Cu   -0.00272   -0.00203   -0.00736
 87 Cu   -0.00080    0.00038   -0.01032
 88 Cu    0.00081   -0.00119   -0.00979
 89 Cu    0.00243    0.00222   -0.00654
 90 Cu   -0.00092   -0.00060    0.04501
 91 Cu   -0.00016    0.00220    0.03689
 92 Cu    0.00171    0.00215    0.03686
 93 Cu    0.00072   -0.00083    0.04371
 94 Cu   -0.00767   -0.01750   -0.03069
 95 Cu    0.00009   -0.01031   -0.02271
 96 Cu   -0.00967   -0.00314   -0.03547
 97 Cu    0.00146   -0.00074   -0.00072
 98 Cu   -0.00012    0.00034   -0.00055
 99 Cu   -0.00167   -0.00091   -0.00319
100 Cu   -0.00108    0.00082   -0.00202
101 Cu   -0.00082    0.00351   -0.00755
102 Cu    0.00165    0.00041   -0.00717
103 Cu    0.00118    0.00060   -0.00755
104 Cu    0.00061   -0.00007    0.04351
105 Cu   -0.00090    0.00285    0.03609
106 Cu   -0.00995   -0.00264   -0.03481
107 Cu   -0.00551    0.00364   -0.05115
108 Cu   -0.00131   -0.00095   -0.00131
109 Cu   -0.00148   -0.00022   -0.00329
110 Cu    0.00335   -0.00074    0.00151
111 Cu    0.00038   -0.00260   -0.00765
112 Cu    0.00138    0.00143    0.03942
113 Cu    0.00234    0.00028    0.04225
114 Cu   -0.00484   -0.01301   -0.05396
115 Cu    0.01117   -0.00619   -0.04484
116 Cu    0.00700   -0.00912   -0.03386
117 Cu    0.00153   -0.00056    0.00034
118 Cu    0.00166   -0.00089   -0.00325
119 Cu    0.00269    0.00065   -0.01321
120 Cu    0.00204   -0.00172   -0.00573
121 Cu   -0.00106   -0.00086   -0.01361
122 H     0.00357   -0.00797   -0.00173
123 H     0.00934   -0.00044    0.01989
124 H    -0.00055    0.00907   -0.00178
125 H    -0.01051    0.00021    0.00254
126 H    -0.00162   -0.00516   -0.01863
127 H     0.00028    0.01147   -0.00176
128 H    -0.00403   -0.00022    0.00064
129 H     0.00155    0.01681   -0.00799
130 H    -0.00003   -0.01457    0.00148
131 H    -0.00062    0.00265   -0.01174
132 H    -0.00498   -0.00293    0.00211
133 H     0.00981    0.00303    0.00073
134 H     0.00004    0.00124    0.01343
135 H     0.00270    0.00985   -0.00090
136 H     0.00133    0.00332   -0.01628
137 H    -0.00260   -0.01218   -0.00767
138 H    -0.00108   -0.00410   -0.00069
139 O    -0.00732    0.01619   -0.01543
140 O    -0.02686    0.00551    0.01764
141 O    -0.00088   -0.00982    0.03052
142 O    -0.00940    0.01947    0.00062
143 O     0.00430   -0.01614    0.01958
144 O    -0.00196   -0.00934   -0.00800
145 O    -0.01344    0.00736    0.00790
146 O     0.01615    0.01375    0.00374

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161263    1.468689   14.187981    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443324    3.691240   14.187650    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729971    1.472571   14.195191    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015109    3.692825   14.194561    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293571    4.422074   16.308621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013035    2.200210   16.306182    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722357    4.424893   16.279967    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438907    2.195223   16.300413    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727932    5.923600   14.195873    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015944    8.144302   14.195883    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293663    5.917024   14.192564    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581783    8.151075   14.181877    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580642    6.653698   16.256653    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291581    8.877361   16.302377    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009070    6.652978   16.307074    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297199    1.467364   14.192247    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583576    3.699844   14.193376    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153316    4.425026   16.278115    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584717    2.198160   16.274735    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160542    5.922117   14.188149    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442603    8.142489   14.189089    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722459    8.879022   16.276349    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436554    6.649286   16.305817    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152774    8.875650   16.279542    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307902    1.756020   19.692176    ( 0.0000,  0.0000,  0.0000)
  49 H      7.395778    2.647470   18.550589    ( 0.0000,  0.0000,  0.0000)
  50 H      6.126093    2.367613   20.086214    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055087    4.564797   19.681484    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197607    4.506836   18.576726    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771809    4.008602   19.686819    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384715    4.885976   18.536436    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695626    1.423775   20.054106    ( 0.0000,  0.0000,  0.0000)
  56 H      4.620820    3.145992   20.068361    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357284    6.176231   19.666461    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554035    6.927297   18.582765    ( 0.0000,  0.0000,  0.0000)
  59 H      6.793212    6.873273   20.002764    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056699    9.031278   19.661205    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213928    8.874292   18.585660    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791798    8.470095   19.702167    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361838    9.357974   18.540748    ( 0.0000,  0.0000,  0.0000)
  64 H      4.895713    5.932842   20.281692    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814462    7.508768   20.303166    ( 0.0000,  0.0000,  0.0000)
  66 O      7.508183    2.568874   19.553786    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059551    4.461404   19.578680    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329510    0.406768   19.555725    ( 0.0000,  0.0000,  0.0000)
  69 O      5.129389    2.294155   20.443184    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737235    6.959055   19.567773    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062891    8.954235   19.578978    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329024    4.846377   19.551301    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355371    6.741216   20.650773    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874401    1.472142   14.182310    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155136    3.693268   14.192701    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444353    1.472712   14.194734    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733399    3.690275   14.193478    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009052    4.420881   16.313810    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726681    2.199708   16.313636    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442854    4.426765   16.267901    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152288    2.196897   16.298984    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447001    5.925660   14.192283    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730833    8.145204   14.197743    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010392    5.916903   14.198256    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291834    8.147396   14.190092    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294266    6.650594   16.284637    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006600    8.872597   16.322171    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727386    6.653091   16.314495    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010373    1.463404   14.198938    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293770    3.695357   14.189618    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866014    4.425562   16.292599    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294934    2.196772   16.283947    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875520    5.920291   14.190268    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158925    8.146658   14.182798    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438475    8.880553   16.282710    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155475    6.655150   16.287153    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866124    8.878504   16.263484    ( 0.0000,  0.0000,  0.0000)
 122 H      8.074988    1.723941   19.655453    ( 0.0000,  0.0000,  0.0000)
 123 H     15.013065    2.624276   18.572390    ( 0.0000,  0.0000,  0.0000)
 124 H     13.643045    2.453268   20.128537    ( 0.0000,  0.0000,  0.0000)
 125 H     10.475667    4.568895   19.749266    ( 0.0000,  0.0000,  0.0000)
 126 H     11.683265    4.449893   18.556709    ( 0.0000,  0.0000,  0.0000)
 127 H      8.603064    3.932507   19.851676    ( 0.0000,  0.0000,  0.0000)
 128 H     12.274454    1.536440   20.068672    ( 0.0000,  0.0000,  0.0000)
 129 H     12.113450    3.333038   20.002567    ( 0.0000,  0.0000,  0.0000)
 130 H      8.697304    5.553911   19.838745    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070059    7.073837   18.549461    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838927    6.757925   20.053211    ( 0.0000,  0.0000,  0.0000)
 133 H     10.726679    8.986216   19.648608    ( 0.0000,  0.0000,  0.0000)
 134 H     11.900878    8.906449   18.565715    ( 0.0000,  0.0000,  0.0000)
 135 H      8.533822    8.412895   19.665811    ( 0.0000,  0.0000,  0.0000)
 136 H      9.103559    9.344916   18.524168    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360794    5.832256   20.051840    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328582    7.531956   20.091415    ( 0.0000,  0.0000,  0.0000)
 139 O     15.151323    2.591898   19.575670    ( 0.0000,  0.0000,  0.0000)
 140 O     11.589431    4.461389   19.565627    ( 0.0000,  0.0000,  0.0000)
 141 O      9.069553    0.379141   19.538097    ( 0.0000,  0.0000,  0.0000)
 142 O     12.647133    2.418529   20.433547    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183929    7.008764   19.561684    ( 0.0000,  0.0000,  0.0000)
 144 O     11.748949    8.916857   19.572757    ( 0.0000,  0.0000,  0.0000)
 145 O      9.207847    4.704625   20.071211    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831073    6.679325   20.431372    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:07  -3.53   +inf  -537.286387    4             
iter:   2  09:21:04  -3.94  -2.90  -537.232363    3             
iter:   3  09:22:01  -4.59  -3.06  -537.199504    3             
iter:   4  09:22:59  -4.98  -3.33  -537.193567    3             
iter:   5  09:23:56  -5.22  -3.66  -537.193107    3             
iter:   6  09:24:53  -5.75  -3.76  -537.193114    3             
iter:   7  09:25:50  -6.02  -3.82  -537.192307    2             
iter:   8  09:26:48  -5.87  -4.04  -537.192002    2             
iter:   9  09:27:45  -6.38  -4.23  -537.191909    2             
iter:  10  09:28:42  -6.19  -4.13  -537.192066    2             
iter:  11  09:29:39  -7.44  -4.40  -537.191962    2             

Converged after 11 iterations.

Dipole moment: (91.765689, -18.492398, 0.956441) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.735731
Potential:     +923.879031
External:        +0.000000
XC:            -249.647899
Entropy (-ST):   -1.071835
Local:          +21.848555
--------------------------
Free energy:   -537.727880
Extrapolated:  -537.191962

Fermi level: -1.93582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02575    0.35540
  0   592     -2.00996    0.33866
  0   593     -1.91574    0.22499
  0   594     -1.89984    0.20551

  1   591     -2.08043    0.40471
  1   592     -2.01635    0.34555
  1   593     -1.99348    0.32015
  1   594     -1.98069    0.30517


No gap

Forces in eV/Ang:
  0 Cu   -0.00101   -0.00041    0.03668
  1 Cu    0.00126    0.00349    0.04720
  2 Cu    0.00175   -0.00006    0.04463
  3 Cu    0.00111    0.00087    0.04658
  4 Cu    0.00303   -0.00899   -0.05017
  5 Cu    0.00726   -0.00900   -0.03958
  6 Cu   -0.00180   -0.00654   -0.03273
  7 Cu   -0.00917   -0.01239   -0.03248
  8 Cu   -0.00165    0.00224   -0.00204
  9 Cu   -0.00142    0.00114    0.00329
 10 Cu    0.00063    0.00049   -0.00961
 11 Cu    0.00462    0.00018    0.00101
 12 Cu   -0.00393    0.00152    0.00414
 13 Cu    0.00750    0.00899    0.00723
 14 Cu   -0.00088    0.00583    0.00082
 15 Cu   -0.00942    0.00695    0.00481
 16 Cu   -0.00065    0.00085    0.04653
 17 Cu   -0.00167    0.00096    0.03682
 18 Cu    0.00237    0.00033    0.03840
 19 Cu    0.00059   -0.00027    0.04139
 20 Cu   -0.01350   -0.01606   -0.05014
 21 Cu   -0.01118   -0.01022   -0.03250
 22 Cu   -0.00426   -0.00208   -0.03727
 23 Cu    0.00122    0.00136   -0.00133
 24 Cu   -0.00074   -0.00079   -0.00625
 25 Cu    0.00008   -0.00032   -0.00068
 26 Cu   -0.00199    0.00069    0.00271
 27 Cu   -0.00332    0.00112    0.00282
 28 Cu    0.01051   -0.00275    0.00695
 29 Cu    0.00243   -0.00855    0.00410
 30 Cu    0.00118   -0.00024    0.04567
 31 Cu    0.00002    0.00186    0.03751
 32 Cu   -0.01046    0.00175   -0.06640
 33 Cu   -0.00723   -0.00613   -0.05827
 34 Cu    0.00475    0.00196    0.00135
 35 Cu    0.00043   -0.00303   -0.00239
 36 Cu    0.00633   -0.00222   -0.00165
 37 Cu   -0.00117   -0.00041   -0.00010
 38 Cu    0.00049    0.00136    0.04479
 39 Cu    0.00094    0.00238    0.04720
 40 Cu   -0.00754   -0.00451   -0.05647
 41 Cu    0.00334   -0.00909   -0.04180
 42 Cu    0.00601   -0.00674   -0.04217
 43 Cu    0.00326   -0.00190   -0.00173
 44 Cu    0.00101    0.00024   -0.00578
 45 Cu   -0.00266   -0.00665    0.00670
 46 Cu    0.00278   -0.00772   -0.00093
 47 Cu   -0.00116   -0.00015    0.00297
 48 H    -0.04482    0.05866   -0.01508
 49 H     0.00002    0.00812   -0.06100
 50 H     0.00327   -0.01509    0.00003
 51 H     0.00223   -0.00940    0.00278
 52 H     0.00223   -0.00569    0.02150
 53 H    -0.00094   -0.01336    0.00419
 54 H     0.00486    0.00342    0.02385
 55 H     0.00598    0.00008   -0.00228
 56 H     0.01705   -0.04613    0.01875
 57 H     0.01230   -0.01549   -0.00718
 58 H    -0.00934   -0.00435   -0.05907
 59 H     0.02298   -0.00433   -0.00490
 60 H    -0.06968   -0.00658   -0.00441
 61 H     0.00340   -0.00035   -0.07370
 62 H    -0.01732   -0.02720    0.01290
 63 H    -0.00274   -0.00081    0.03881
 64 H     0.01310    0.03682    0.01896
 65 H    -0.00541    0.00823   -0.00138
 66 O    -0.04686    0.10576    0.05801
 67 O     0.00443   -0.00538   -0.02592
 68 O     0.00500    0.03901   -0.04895
 69 O    -0.03806    0.08132   -0.01596
 70 O    -0.00962    0.00205    0.07624
 71 O     0.07530   -0.01903    0.09440
 72 O     0.01043    0.01096   -0.03872
 73 O    -0.02449   -0.03120   -0.04218
 74 Cu   -0.00033    0.00112    0.03968
 75 Cu    0.00114    0.00261    0.04634
 76 Cu    0.00180    0.00188    0.04348
 77 Cu    0.00028    0.00043    0.04449
 78 Cu   -0.00120   -0.00306   -0.03424
 79 Cu    0.01292   -0.00346   -0.05985
 80 Cu   -0.00285   -0.02156   -0.04350
 81 Cu   -0.00099   -0.01021   -0.02703
 82 Cu   -0.00257    0.00213    0.00410
 83 Cu    0.00262    0.00288   -0.00209
 84 Cu    0.00168    0.00140    0.00017
 85 Cu   -0.00736    0.00083    0.00009
 86 Cu    0.00082    0.00030    0.00001
 87 Cu   -0.00299    0.00337    0.00008
 88 Cu   -0.00283    0.00129   -0.00290
 89 Cu   -0.00238    0.00195    0.00145
 90 Cu   -0.00114   -0.00072    0.04721
 91 Cu   -0.00018    0.00249    0.03949
 92 Cu    0.00124    0.00197    0.03947
 93 Cu    0.00066   -0.00074    0.04584
 94 Cu   -0.00827   -0.01753   -0.03737
 95 Cu    0.00010   -0.01110   -0.02941
 96 Cu   -0.00939   -0.00327   -0.04179
 97 Cu   -0.00179   -0.00293    0.00266
 98 Cu   -0.00175    0.00009    0.00073
 99 Cu   -0.00319   -0.00272   -0.00404
100 Cu    0.00276    0.00292   -0.00020
101 Cu    0.00492    0.00054    0.00705
102 Cu    0.00237   -0.00293   -0.00240
103 Cu   -0.00642    0.00007   -0.00030
104 Cu    0.00062    0.00003    0.04578
105 Cu   -0.00105    0.00252    0.03831
106 Cu   -0.00992   -0.00273   -0.04151
107 Cu   -0.00560    0.00648   -0.05538
108 Cu   -0.00199    0.00018   -0.00035
109 Cu    0.00227   -0.00177    0.00085
110 Cu   -0.00000   -0.00085   -0.00184
111 Cu    0.00940    0.00262   -0.00069
112 Cu    0.00151    0.00141    0.04236
113 Cu    0.00216    0.00002    0.04458
114 Cu   -0.00438   -0.01575   -0.06144
115 Cu    0.01190   -0.00636   -0.05244
116 Cu    0.00596   -0.01006   -0.03711
117 Cu    0.00124   -0.00231   -0.00493
118 Cu    0.00312   -0.00110    0.00151
119 Cu   -0.00367   -0.00496    0.00217
120 Cu    0.00155   -0.00048    0.00903
121 Cu   -0.00310    0.00162    0.01191
122 H     0.05042   -0.07650    0.00863
123 H     0.00518   -0.00220   -0.02476
124 H    -0.11123    0.01574    0.03043
125 H    -0.00982    0.01217    0.01300
126 H    -0.00596   -0.00298   -0.00123
127 H    -0.02287    0.00026   -0.00341
128 H    -0.01736   -0.00177   -0.00054
129 H    -0.00184    0.02235   -0.01303
130 H    -0.01614   -0.00311   -0.00392
131 H     0.01014   -0.01021    0.05182
132 H     0.00400   -0.00368   -0.00451
133 H    -0.00432    0.00176    0.00009
134 H    -0.01145    0.00189    0.06415
135 H    -0.00485   -0.00982    0.00248
136 H     0.00002   -0.00321    0.06871
137 H     0.00017   -0.00443   -0.01033
138 H    -0.00385    0.00323   -0.00904
139 O     0.03519   -0.07517    0.06113
140 O    -0.03305    0.01820   -0.01896
141 O     0.03335    0.00147   -0.08088
142 O     0.14717    0.04131   -0.04788
143 O    -0.02547    0.03411   -0.05261
144 O     0.03530   -0.00601   -0.06251
145 O     0.03048   -0.00136   -0.00066
146 O    -0.00274   -0.02741    0.02920

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161348    1.468918   14.188861    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443606    3.691327   14.188955    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730113    1.472615   14.196325    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015237    3.692700   14.195675    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293231    4.422398   16.310286    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013309    2.201121   16.309045    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722217    4.425497   16.282231    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438320    2.195939   16.302858    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728386    5.923701   14.196551    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015965    8.144385   14.197104    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293687    5.917049   14.193166    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581538    8.151293   14.183327    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580516    6.653724   16.258464    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292381    8.877050   16.305279    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009567    6.652082   16.309348    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297038    1.467142   14.193775    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583157    3.699298   14.193539    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153608    4.425146   16.279673    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584468    2.198338   16.276325    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160874    5.922095   14.188895    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442970    8.142685   14.189768    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722599    8.878445   16.278963    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436869    6.648340   16.307127    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152712    8.875296   16.281348    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305836    1.756570   19.691381    ( 0.0000,  0.0000,  0.0000)
  49 H      7.397558    2.647891   18.548985    ( 0.0000,  0.0000,  0.0000)
  50 H      6.127538    2.367760   20.085467    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055014    4.564410   19.682037    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198962    4.505842   18.579031    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771397    4.008133   19.688081    ( 0.0000,  0.0000,  0.0000)
  54 H      1.383820    4.884568   18.536868    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697103    1.424137   20.056094    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621166    3.145264   20.070151    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356572    6.175801   19.666402    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554535    6.925733   18.584625    ( 0.0000,  0.0000,  0.0000)
  59 H      6.794424    6.872095   20.005342    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055402    9.029270   19.660976    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213685    8.873023   18.585801    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793084    8.470575   19.703524    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361951    9.359181   18.541223    ( 0.0000,  0.0000,  0.0000)
  64 H      4.893867    5.932998   20.284123    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815152    7.508805   20.304188    ( 0.0000,  0.0000,  0.0000)
  66 O      7.507413    2.568839   19.553940    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059250    4.461646   19.579791    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329583    0.408400   19.555642    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130758    2.295317   20.443249    ( 0.0000,  0.0000,  0.0000)
  70 O      7.737874    6.960235   19.570554    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063200    8.953530   19.580830    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328315    4.845468   19.551410    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355705    6.740637   20.649943    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874034    1.471928   14.183712    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155098    3.693181   14.192924    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444324    1.472614   14.195594    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732905    3.690349   14.194372    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009042    4.420997   16.315886    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726490    2.199745   16.315585    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442378    4.426723   16.269228    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151971    2.196715   16.300435    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446471    5.925618   14.193384    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730733    8.145039   14.198514    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010235    5.916784   14.199063    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292225    8.147487   14.191057    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294436    6.650162   16.286694    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006389    8.872198   16.323537    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726597    6.652883   16.316440    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010296    1.463514   14.199856    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293867    3.695324   14.190572    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865461    4.425527   16.292174    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295287    2.197111   16.285655    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875283    5.920401   14.190508    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158689    8.146660   14.184069    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437986    8.880090   16.284487    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155073    6.655223   16.289616    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866009    8.878586   16.266508    ( 0.0000,  0.0000,  0.0000)
 122 H      8.075890    1.723191   19.655979    ( 0.0000,  0.0000,  0.0000)
 123 H     15.010513    2.622838   18.571895    ( 0.0000,  0.0000,  0.0000)
 124 H     13.644142    2.448286   20.127922    ( 0.0000,  0.0000,  0.0000)
 125 H     10.486190    4.569017   19.746165    ( 0.0000,  0.0000,  0.0000)
 126 H     11.691682    4.452866   18.556676    ( 0.0000,  0.0000,  0.0000)
 127 H      8.602524    3.933246   19.851532    ( 0.0000,  0.0000,  0.0000)
 128 H     12.274577    1.531196   20.066734    ( 0.0000,  0.0000,  0.0000)
 129 H     12.120171    3.324136   20.004210    ( 0.0000,  0.0000,  0.0000)
 130 H      8.698480    5.553624   19.838547    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070776    7.072859   18.550332    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839105    6.761308   20.054199    ( 0.0000,  0.0000,  0.0000)
 133 H     10.725388    8.986197   19.646526    ( 0.0000,  0.0000,  0.0000)
 134 H     11.899355    8.905843   18.564313    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536356    8.411537   19.665478    ( 0.0000,  0.0000,  0.0000)
 136 H      9.103057    9.345114   18.523991    ( 0.0000,  0.0000,  0.0000)
 137 H     12.362451    5.835766   20.052209    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328683    7.535319   20.089763    ( 0.0000,  0.0000,  0.0000)
 139 O     15.149357    2.590473   19.576141    ( 0.0000,  0.0000,  0.0000)
 140 O     11.595902    4.461694   19.565053    ( 0.0000,  0.0000,  0.0000)
 141 O      9.071965    0.378521   19.536436    ( 0.0000,  0.0000,  0.0000)
 142 O     12.650401    2.412451   20.433206    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184316    7.009901   19.561481    ( 0.0000,  0.0000,  0.0000)
 144 O     11.748504    8.917441   19.570769    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210827    4.704176   20.065654    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831063    6.683189   20.432559    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:31:15  -3.92   +inf  -537.252483    4             
iter:   2  09:32:12  -4.04  -2.97  -537.223665    3             
iter:   3  09:33:10  -4.77  -3.11  -537.196584    3             
iter:   4  09:34:07  -5.27  -3.49  -537.193978    3             
iter:   5  09:35:05  -5.54  -3.83  -537.192836    3             
iter:   6  09:36:02  -5.96  -3.90  -537.192752    2             
iter:   7  09:36:59  -6.65  -3.95  -537.192659    2             
iter:   8  09:37:57  -6.21  -4.14  -537.192808    2             
iter:   9  09:38:54  -6.48  -4.40  -537.193083    2             
iter:  10  09:39:52  -6.57  -4.23  -537.192666    2             
iter:  11  09:40:49  -7.65  -4.61  -537.192683    2             

Converged after 11 iterations.

Dipole moment: (91.626379, -18.307881, 0.957409) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.970271
Potential:     +923.134066
External:        +0.000000
XC:            -249.668006
Entropy (-ST):   -1.071856
Local:          +21.847456
--------------------------
Free energy:   -537.728611
Extrapolated:  -537.192683

Fermi level: -1.93579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02554    0.35521
  0   592     -2.01031    0.33906
  0   593     -1.91600    0.22534
  0   594     -1.89910    0.20464

  1   591     -2.08073    0.40495
  1   592     -2.01612    0.34534
  1   593     -1.99283    0.31943
  1   594     -1.98087    0.30542


No gap

Forces in eV/Ang:
  0 Cu   -0.00098   -0.00043    0.03533
  1 Cu    0.00143    0.00334    0.04605
  2 Cu    0.00200   -0.00009    0.04331
  3 Cu    0.00128    0.00060    0.04523
  4 Cu    0.00312   -0.00925   -0.04518
  5 Cu    0.00762   -0.00838   -0.03615
  6 Cu   -0.00248   -0.00809   -0.02920
  7 Cu   -0.00830   -0.01236   -0.02757
  8 Cu   -0.00001    0.00050   -0.00203
  9 Cu    0.00002   -0.00018   -0.00041
 10 Cu    0.00119    0.00023   -0.00504
 11 Cu    0.00274   -0.00029    0.00128
 12 Cu   -0.00244    0.00024   -0.00133
 13 Cu    0.00181    0.00517   -0.00348
 14 Cu    0.00006    0.00138   -0.00566
 15 Cu   -0.00419    0.00299   -0.00190
 16 Cu   -0.00054    0.00080    0.04511
 17 Cu   -0.00171    0.00102    0.03569
 18 Cu    0.00263    0.00041    0.03701
 19 Cu    0.00070   -0.00011    0.03998
 20 Cu   -0.01308   -0.01472   -0.04508
 21 Cu   -0.01071   -0.01085   -0.02885
 22 Cu   -0.00438   -0.00222   -0.03504
 23 Cu    0.00116    0.00086   -0.00065
 24 Cu    0.00031   -0.00014   -0.00391
 25 Cu    0.00093    0.00027    0.00102
 26 Cu   -0.00052   -0.00049   -0.00010
 27 Cu    0.00020    0.00065    0.00229
 28 Cu    0.00510   -0.00146   -0.00304
 29 Cu   -0.00014   -0.00519   -0.00426
 30 Cu    0.00114   -0.00005    0.04471
 31 Cu   -0.00016    0.00180    0.03653
 32 Cu   -0.01056    0.00168   -0.06005
 33 Cu   -0.00666   -0.00581   -0.05406
 34 Cu    0.00285    0.00107   -0.00072
 35 Cu    0.00143   -0.00031   -0.00059
 36 Cu    0.00195   -0.00252   -0.00068
 37 Cu    0.00147   -0.00006   -0.00052
 38 Cu    0.00051    0.00138    0.04343
 39 Cu    0.00115    0.00273    0.04577
 40 Cu   -0.00760   -0.00415   -0.05311
 41 Cu    0.00433   -0.00860   -0.03858
 42 Cu    0.00624   -0.00734   -0.03825
 43 Cu    0.00110   -0.00096   -0.00297
 44 Cu    0.00123    0.00051   -0.00287
 45 Cu   -0.00295   -0.00161    0.00103
 46 Cu    0.00021   -0.00328   -0.00194
 47 Cu   -0.00369    0.00077   -0.00028
 48 H    -0.01106    0.01539   -0.00741
 49 H     0.00699    0.00402   -0.01411
 50 H     0.00920   -0.00841   -0.00615
 51 H    -0.00385   -0.00802    0.00016
 52 H     0.00464   -0.00289   -0.00586
 53 H    -0.00753   -0.02068    0.00244
 54 H     0.00339    0.00054    0.01213
 55 H     0.00402    0.00415   -0.00118
 56 H     0.00974   -0.02357    0.00817
 57 H     0.00260    0.00065   -0.00380
 58 H    -0.00246   -0.00404   -0.01656
 59 H     0.01129   -0.00175    0.00025
 60 H    -0.02637   -0.00502   -0.00087
 61 H     0.00034    0.00395   -0.01662
 62 H    -0.00333   -0.00880    0.00418
 63 H    -0.00212   -0.00071    0.02052
 64 H     0.00069    0.01462    0.00869
 65 H    -0.01006    0.01756   -0.00786
 66 O    -0.00726    0.04623    0.00778
 67 O    -0.00111   -0.00750    0.01276
 68 O     0.00035    0.00488   -0.01755
 69 O    -0.03012    0.03286    0.00424
 70 O    -0.00771    0.00205    0.01681
 71 O     0.01779   -0.00380    0.02124
 72 O     0.00907    0.02541   -0.02025
 73 O     0.00367   -0.01988   -0.01579
 74 Cu   -0.00042    0.00115    0.03863
 75 Cu    0.00107    0.00262    0.04518
 76 Cu    0.00166    0.00199    0.04256
 77 Cu    0.00023    0.00040    0.04347
 78 Cu   -0.00121   -0.00362   -0.03207
 79 Cu    0.01165   -0.00342   -0.05390
 80 Cu   -0.00311   -0.02129   -0.03954
 81 Cu   -0.00102   -0.01019   -0.02370
 82 Cu   -0.00047    0.00105    0.00006
 83 Cu    0.00085    0.00167   -0.00026
 84 Cu    0.00011    0.00058    0.00043
 85 Cu   -0.00342    0.00047   -0.00012
 86 Cu   -0.00116   -0.00207    0.00222
 87 Cu   -0.00175   -0.00016    0.00118
 88 Cu   -0.00042   -0.00156    0.00042
 89 Cu    0.00362    0.00036    0.00262
 90 Cu   -0.00136   -0.00077    0.04615
 91 Cu   -0.00018    0.00266    0.03804
 92 Cu    0.00119    0.00197    0.03848
 93 Cu    0.00044   -0.00073    0.04479
 94 Cu   -0.00808   -0.01727   -0.03354
 95 Cu   -0.00055   -0.01068   -0.02539
 96 Cu   -0.00956   -0.00324   -0.03790
 97 Cu   -0.00053   -0.00121    0.00089
 98 Cu   -0.00143    0.00028    0.00039
 99 Cu   -0.00240   -0.00163   -0.00317
100 Cu    0.00033    0.00152   -0.00121
101 Cu   -0.00015    0.00203    0.00443
102 Cu   -0.00078    0.00053    0.00355
103 Cu   -0.00174    0.00228    0.00230
104 Cu    0.00061    0.00008    0.04459
105 Cu   -0.00109    0.00234    0.03716
106 Cu   -0.01003   -0.00276   -0.03786
107 Cu   -0.00560    0.00470   -0.05234
108 Cu   -0.00199   -0.00032   -0.00062
109 Cu    0.00002   -0.00055   -0.00190
110 Cu    0.00319   -0.00038    0.00437
111 Cu    0.00080    0.00005    0.00351
112 Cu    0.00142    0.00134    0.04121
113 Cu    0.00211    0.00002    0.04362
114 Cu   -0.00472   -0.01407   -0.05631
115 Cu    0.01098   -0.00649   -0.04764
116 Cu    0.00625   -0.00960   -0.03505
117 Cu    0.00081   -0.00075   -0.00093
118 Cu    0.00126   -0.00093   -0.00042
119 Cu    0.00134   -0.00010   -0.00022
120 Cu    0.00324    0.00068    0.00455
121 Cu    0.00200   -0.00009   -0.00265
122 H     0.02240   -0.03329    0.00277
123 H     0.00793    0.00020    0.00370
124 H    -0.03966    0.00505    0.01050
125 H    -0.00233    0.00269    0.00327
126 H     0.01006   -0.00193   -0.01313
127 H    -0.00529    0.00657   -0.00428
128 H    -0.00964   -0.00503   -0.00058
129 H     0.00215    0.01189   -0.00889
130 H    -0.00394   -0.00952   -0.00275
131 H     0.00398   -0.00158    0.01131
132 H    -0.00016    0.00073    0.00053
133 H     0.00534    0.00169   -0.00179
134 H    -0.00570   -0.00006    0.02949
135 H     0.00151    0.00355    0.00048
136 H     0.00003    0.00201    0.01460
137 H     0.00084   -0.00463   -0.00612
138 H    -0.00241    0.00237   -0.00543
139 O     0.01425    0.00083    0.00586
140 O    -0.01512   -0.01506    0.00704
141 O     0.00390   -0.00244   -0.00270
142 O     0.03378    0.01826    0.00160
143 O    -0.00394    0.00109   -0.00021
144 O     0.01476   -0.00960   -0.02334
145 O     0.01719   -0.00461    0.00159
146 O     0.00163   -0.00647    0.01470

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161324    1.468925   14.188491    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443462    3.691346   14.188448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730180    1.472649   14.195524    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015434    3.692725   14.195371    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293170    4.422318   16.309660    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013304    2.201226   16.307912    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722236    4.425302   16.281004    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438094    2.195923   16.302065    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728342    5.923735   14.196331    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016057    8.144356   14.196353    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293808    5.917080   14.193151    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581607    8.151214   14.182870    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580567    6.653894   16.258046    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292452    8.877186   16.304096    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009330    6.652097   16.308273    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297353    1.467368   14.193189    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583508    3.699517   14.193536    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153567    4.424813   16.279207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584663    2.198256   16.275693    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160838    5.922101   14.188422    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442978    8.142682   14.189328    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722243    8.878604   16.278224    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436698    6.648539   16.306614    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152365    8.875619   16.280706    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305620    1.757756   19.691289    ( 0.0000,  0.0000,  0.0000)
  49 H      7.397520    2.648239   18.548632    ( 0.0000,  0.0000,  0.0000)
  50 H      6.126099    2.366828   20.085559    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055025    4.562757   19.681760    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198591    4.504921   18.578659    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771599    4.007629   19.687454    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384676    4.885377   18.536824    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696264    1.423896   20.055047    ( 0.0000,  0.0000,  0.0000)
  56 H      4.620359    3.144105   20.069128    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357496    6.175776   19.666201    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554729    6.925390   18.583625    ( 0.0000,  0.0000,  0.0000)
  59 H      6.794995    6.872019   20.004891    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054749    9.029346   19.660967    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213759    8.873324   18.585198    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792294    8.469938   19.702977    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361324    9.358879   18.541333    ( 0.0000,  0.0000,  0.0000)
  64 H      4.894396    5.932876   20.284681    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814277    7.509087   20.304393    ( 0.0000,  0.0000,  0.0000)
  66 O      7.508704    2.570861   19.554622    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058705    4.460140   19.579142    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329335    0.408064   19.555911    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130238    2.295896   20.443990    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738084    6.959114   19.569902    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063219    8.951946   19.581101    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328403    4.846555   19.550914    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355247    6.740463   20.650176    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874148    1.472133   14.183154    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155164    3.693352   14.192879    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444321    1.472704   14.195407    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732801    3.690366   14.194087    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009029    4.420722   16.315505    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726565    2.199663   16.315201    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442557    4.426656   16.269051    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152479    2.196830   16.300219    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446627    5.925562   14.193115    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730584    8.145171   14.198408    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010023    5.916754   14.198589    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292068    8.147633   14.190616    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294306    6.650603   16.286486    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006481    8.872470   16.323637    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726840    6.653268   16.316182    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010152    1.463447   14.199550    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293805    3.695370   14.190160    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865981    4.425617   16.293063    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295194    2.196942   16.285613    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875471    5.920309   14.190529    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158888    8.146622   14.183657    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438382    8.880301   16.283938    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155577    6.655387   16.289220    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866220    8.878575   16.265022    ( 0.0000,  0.0000,  0.0000)
 122 H      8.076064    1.722507   19.655821    ( 0.0000,  0.0000,  0.0000)
 123 H     15.012220    2.623674   18.572879    ( 0.0000,  0.0000,  0.0000)
 124 H     13.639788    2.451720   20.128934    ( 0.0000,  0.0000,  0.0000)
 125 H     10.478237    4.569017   19.748220    ( 0.0000,  0.0000,  0.0000)
 126 H     11.687160    4.450873   18.556175    ( 0.0000,  0.0000,  0.0000)
 127 H      8.602828    3.932964   19.851139    ( 0.0000,  0.0000,  0.0000)
 128 H     12.273295    1.534944   20.068124    ( 0.0000,  0.0000,  0.0000)
 129 H     12.115202    3.331699   20.001706    ( 0.0000,  0.0000,  0.0000)
 130 H      8.698134    5.552775   19.837778    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070782    7.073181   18.551369    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838717    6.759267   20.053703    ( 0.0000,  0.0000,  0.0000)
 133 H     10.725981    8.986298   19.647301    ( 0.0000,  0.0000,  0.0000)
 134 H     11.899532    8.906109   18.566156    ( 0.0000,  0.0000,  0.0000)
 135 H      8.535169    8.412342   19.665822    ( 0.0000,  0.0000,  0.0000)
 136 H      9.103015    9.344889   18.525110    ( 0.0000,  0.0000,  0.0000)
 137 H     12.361785    5.833690   20.051629    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328324    7.533049   20.090207    ( 0.0000,  0.0000,  0.0000)
 139 O     15.151355    2.591941   19.576425    ( 0.0000,  0.0000,  0.0000)
 140 O     11.590511    4.459104   19.564628    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070745    0.378485   19.537249    ( 0.0000,  0.0000,  0.0000)
 142 O     12.648458    2.416371   20.433452    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183378    7.009630   19.560935    ( 0.0000,  0.0000,  0.0000)
 144 O     11.749796    8.916286   19.571554    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210914    4.703905   20.068306    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829818    6.679068   20.432541    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:42:25  -4.47   +inf  -537.203378    3             
iter:   2  09:43:22  -4.79  -3.33  -537.199838    3             
iter:   3  09:44:19  -5.54  -3.44  -537.194012    3             
iter:   4  09:45:17  -5.90  -3.83  -537.193525    3             
iter:   5  09:46:14  -6.12  -4.08  -537.193497    2             
iter:   6  09:47:11  -6.35  -4.15  -537.193550    2             
iter:   7  09:48:09  -7.06  -4.22  -537.193417    2             
iter:   8  09:49:06  -6.47  -4.38  -537.193267    2             
iter:   9  09:50:03  -7.33  -4.69  -537.193223    2             
iter:  10  09:51:01  -7.48  -4.58  -537.193268    2             

Converged after 10 iterations.

Dipole moment: (91.704362, -18.155483, 0.957009) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.474643
Potential:     +923.599031
External:        +0.000000
XC:            -249.631790
Entropy (-ST):   -1.071849
Local:          +21.850058
--------------------------
Free energy:   -537.729193
Extrapolated:  -537.193268

Fermi level: -1.93574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02549    0.35522
  0   592     -2.01020    0.33900
  0   593     -1.91591    0.22528
  0   594     -1.89925    0.20488

  1   591     -2.08064    0.40492
  1   592     -2.01608    0.34535
  1   593     -1.99292    0.31959
  1   594     -1.98087    0.30548


No gap

Forces in eV/Ang:
  0 Cu   -0.00060   -0.00038    0.03546
  1 Cu    0.00152    0.00348    0.04585
  2 Cu    0.00219   -0.00016    0.04376
  3 Cu    0.00162    0.00101    0.04542
  4 Cu    0.00364   -0.00873   -0.04697
  5 Cu    0.00760   -0.00853   -0.03756
  6 Cu   -0.00223   -0.00749   -0.03029
  7 Cu   -0.00789   -0.01223   -0.02943
  8 Cu   -0.00084    0.00054   -0.00026
  9 Cu    0.00033   -0.00049    0.00143
 10 Cu    0.00101   -0.00051   -0.00204
 11 Cu    0.00275   -0.00024   -0.00004
 12 Cu   -0.00034    0.00133   -0.00046
 13 Cu    0.00156    0.00259   -0.00013
 14 Cu   -0.00146    0.00287   -0.00437
 15 Cu   -0.00285    0.00239   -0.00084
 16 Cu   -0.00074    0.00086    0.04500
 17 Cu   -0.00187    0.00115    0.03564
 18 Cu    0.00272    0.00036    0.03699
 19 Cu    0.00085   -0.00026    0.03987
 20 Cu   -0.01286   -0.01533   -0.04678
 21 Cu   -0.01051   -0.01064   -0.02967
 22 Cu   -0.00455   -0.00198   -0.03502
 23 Cu    0.00094    0.00136   -0.00140
 24 Cu   -0.00062    0.00125   -0.00123
 25 Cu    0.00119   -0.00012   -0.00063
 26 Cu   -0.00091   -0.00030    0.00024
 27 Cu    0.00055   -0.00079    0.00011
 28 Cu    0.00327   -0.00191   -0.00002
 29 Cu    0.00105   -0.00363   -0.00146
 30 Cu    0.00128   -0.00011    0.04451
 31 Cu   -0.00039    0.00169    0.03632
 32 Cu   -0.01071    0.00141   -0.06238
 33 Cu   -0.00680   -0.00594   -0.05578
 34 Cu    0.00157    0.00018    0.00053
 35 Cu    0.00116   -0.00047   -0.00029
 36 Cu    0.00174    0.00074   -0.00264
 37 Cu    0.00107    0.00124    0.00312
 38 Cu    0.00079    0.00145    0.04360
 39 Cu    0.00128    0.00233    0.04588
 40 Cu   -0.00759   -0.00424   -0.05427
 41 Cu    0.00426   -0.00889   -0.04011
 42 Cu    0.00675   -0.00705   -0.04016
 43 Cu    0.00006   -0.00014    0.00128
 44 Cu    0.00053    0.00103   -0.00099
 45 Cu   -0.00091   -0.00187    0.00241
 46 Cu   -0.00040   -0.00385   -0.00276
 47 Cu   -0.00084   -0.00113    0.00021
 48 H     0.00616   -0.00621    0.00351
 49 H     0.00891    0.00471    0.01877
 50 H     0.01769    0.00383   -0.00371
 51 H    -0.02091   -0.00404   -0.00032
 52 H     0.00272   -0.00228   -0.01368
 53 H     0.00944    0.00894   -0.00352
 54 H     0.00432    0.00295   -0.00069
 55 H     0.01605    0.02477    0.01848
 56 H     0.00621   -0.00115    0.00369
 57 H    -0.01126    0.01443   -0.00634
 58 H    -0.00260   -0.00281   -0.00938
 59 H     0.00324   -0.00381   -0.00091
 60 H    -0.00511   -0.00837   -0.00139
 61 H    -0.00286    0.00378    0.00533
 62 H     0.00284    0.00471    0.00569
 63 H    -0.00196    0.00020    0.02593
 64 H    -0.01038    0.00003   -0.00154
 65 H    -0.00219   -0.00171   -0.00276
 66 O     0.00491   -0.00460   -0.02875
 67 O     0.02353    0.00144    0.01692
 68 O    -0.00298   -0.01292   -0.02740
 69 O    -0.04927   -0.03575   -0.01659
 70 O    -0.00001    0.00039    0.00947
 71 O     0.00302    0.01138   -0.00149
 72 O    -0.01092   -0.00761    0.00000
 73 O     0.00770    0.01403   -0.01525
 74 Cu   -0.00076    0.00105    0.03892
 75 Cu    0.00094    0.00274    0.04573
 76 Cu    0.00135    0.00187    0.04248
 77 Cu   -0.00017    0.00028    0.04365
 78 Cu   -0.00143   -0.00356   -0.03235
 79 Cu    0.01198   -0.00362   -0.05566
 80 Cu   -0.00322   -0.02131   -0.04031
 81 Cu   -0.00131   -0.01036   -0.02421
 82 Cu   -0.00044    0.00142    0.00239
 83 Cu    0.00046    0.00153    0.00066
 84 Cu    0.00030    0.00104    0.00059
 85 Cu   -0.00306    0.00019    0.00157
 86 Cu   -0.00078    0.00175    0.00030
 87 Cu   -0.00104    0.00177    0.00036
 88 Cu    0.00046    0.00213   -0.00396
 89 Cu   -0.00022    0.00032   -0.00046
 90 Cu   -0.00109   -0.00063    0.04655
 91 Cu   -0.00005    0.00229    0.03856
 92 Cu    0.00107    0.00204    0.03888
 93 Cu    0.00045   -0.00079    0.04530
 94 Cu   -0.00855   -0.01731   -0.03412
 95 Cu   -0.00069   -0.01079   -0.02680
 96 Cu   -0.00971   -0.00318   -0.03961
 97 Cu   -0.00115   -0.00129    0.00269
 98 Cu    0.00053   -0.00079    0.00109
 99 Cu   -0.00085   -0.00086    0.00113
100 Cu    0.00083    0.00036    0.00195
101 Cu    0.00178   -0.00162   -0.00247
102 Cu    0.00083   -0.00116   -0.00193
103 Cu   -0.00248   -0.00173    0.00029
104 Cu    0.00053   -0.00011    0.04519
105 Cu   -0.00079    0.00271    0.03750
106 Cu   -0.01008   -0.00255   -0.03862
107 Cu   -0.00572    0.00537   -0.05319
108 Cu   -0.00064    0.00055    0.00168
109 Cu   -0.00037   -0.00157    0.00193
110 Cu    0.00056    0.00027   -0.00466
111 Cu    0.00239    0.00092   -0.00138
112 Cu    0.00108    0.00142    0.04119
113 Cu    0.00181    0.00015    0.04380
114 Cu   -0.00476   -0.01464   -0.05753
115 Cu    0.01131   -0.00658   -0.04888
116 Cu    0.00603   -0.00954   -0.03522
117 Cu    0.00054   -0.00109   -0.00081
118 Cu    0.00106   -0.00127    0.00049
119 Cu   -0.00206   -0.00207    0.00088
120 Cu    0.00121   -0.00085    0.00457
121 Cu    0.00139    0.00024    0.00376
122 H     0.00023    0.00795    0.00169
123 H     0.00527    0.00513   -0.01310
124 H    -0.00521    0.00948    0.00337
125 H    -0.01813   -0.00167    0.00171
126 H    -0.00711   -0.00802   -0.00811
127 H     0.00078    0.00019    0.00063
128 H    -0.00342    0.00481    0.00430
129 H    -0.01135    0.02441   -0.01135
130 H     0.00382   -0.00623    0.00297
131 H    -0.00497    0.00176   -0.03909
132 H    -0.01455   -0.01166    0.00566
133 H     0.03705   -0.00385    0.00363
134 H     0.00741   -0.00078   -0.00466
135 H    -0.00945   -0.01588    0.00488
136 H     0.00160    0.00203    0.00487
137 H    -0.01901   -0.03884   -0.02194
138 H     0.00160   -0.02150    0.00316
139 O    -0.00579    0.01028    0.01835
140 O     0.01291    0.01519   -0.00220
141 O     0.02480    0.01488   -0.00504
142 O    -0.00094    0.02777   -0.00987
143 O     0.01371   -0.01776    0.06136
144 O    -0.03390    0.00009    0.01476
145 O    -0.02419    0.00809    0.00129
146 O     0.04145    0.05413    0.01162

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161193    1.469251   14.187380    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443076    3.691644   14.187182    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730603    1.472941   14.192854    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016475    3.692981   14.194571    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293235    4.422360   16.308198    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013630    2.201876   16.304954    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722096    4.425134   16.276861    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436873    2.196247   16.300027    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728458    5.923837   14.195755    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016484    8.144292   14.194035    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294525    5.917123   14.193650    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581816    8.150865   14.182026    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581145    6.654571   16.257846    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293301    8.877503   16.301093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008770    6.651851   16.305129    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298751    1.468232   14.191516    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584889    3.700252   14.193574    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153464    4.424005   16.278049    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585718    2.198189   16.274659    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160894    5.922204   14.187204    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443223    8.142707   14.187959    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721023    8.878956   16.276713    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436008    6.648802   16.305364    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151099    8.876661   16.279395    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305176    1.761614   19.691890    ( 0.0000,  0.0000,  0.0000)
  49 H      7.398269    2.650723   18.548528    ( 0.0000,  0.0000,  0.0000)
  50 H      6.121861    2.363963   20.085524    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053368    4.554646   19.680556    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197630    4.500288   18.576426    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773514    4.006576   19.684453    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388746    4.888908   18.536898    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694064    1.423731   20.053136    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616959    3.140143   20.065154    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359446    6.177785   19.665163    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554979    6.923113   18.581156    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796459    6.871232   20.003605    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052308    9.028023   19.660903    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214075    8.874462   18.584887    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788954    8.467123   19.701304    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358307    9.357726   18.542503    ( 0.0000,  0.0000,  0.0000)
  64 H      4.894717    5.932843   20.288208    ( 0.0000,  0.0000,  0.0000)
  65 H      4.810386    7.510109   20.305360    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514226    2.576956   19.554450    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057846    4.455548   19.577809    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329002    0.406576   19.555844    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126300    2.295088   20.445384    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738627    6.955575   19.568133    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063276    8.949001   19.581979    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328475    4.849063   19.548782    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355145    6.740835   20.649508    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874554    1.473019   14.181785    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155412    3.694125   14.192910    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444220    1.473110   14.195131    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732105    3.690534   14.193581    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009129    4.420135   16.315055    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726836    2.199419   16.314985    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443117    4.426806   16.269458    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154323    2.197222   16.300528    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446903    5.925275   14.192936    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730095    8.145648   14.198570    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009229    5.916723   14.197337    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291694    8.148298   14.189433    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294017    6.651974   16.286189    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006885    8.873358   16.324970    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727439    6.654613   16.316478    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009664    1.463433   14.198924    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293651    3.695572   14.189268    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867946    4.426333   16.296076    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295056    2.196641   16.286328    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876111    5.920043   14.191100    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159644    8.146374   14.182862    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439401    8.880797   16.283574    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157452    6.656195   16.289724    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867414    8.878565   16.261222    ( 0.0000,  0.0000,  0.0000)
 122 H      8.076358    1.721405   19.655426    ( 0.0000,  0.0000,  0.0000)
 123 H     15.019458    2.628074   18.575640    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622453    2.466442   20.132971    ( 0.0000,  0.0000,  0.0000)
 125 H     10.444326    4.567539   19.756811    ( 0.0000,  0.0000,  0.0000)
 126 H     11.667669    4.441537   18.552815    ( 0.0000,  0.0000,  0.0000)
 127 H      8.603580    3.931430   19.848799    ( 0.0000,  0.0000,  0.0000)
 128 H     12.267862    1.551423   20.074223    ( 0.0000,  0.0000,  0.0000)
 129 H     12.093144    3.365737   19.989620    ( 0.0000,  0.0000,  0.0000)
 130 H      8.696596    5.550466   19.833988    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070125    7.075007   18.552872    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836204    6.749690   20.051646    ( 0.0000,  0.0000,  0.0000)
 133 H     10.731288    8.986815   19.651019    ( 0.0000,  0.0000,  0.0000)
 134 H     11.900958    8.907275   18.572134    ( 0.0000,  0.0000,  0.0000)
 135 H      8.530852    8.415735   19.668380    ( 0.0000,  0.0000,  0.0000)
 136 H      9.102966    9.344252   18.528786    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357776    5.821983   20.047305    ( 0.0000,  0.0000,  0.0000)
 138 H     12.326884    7.521051   20.092278    ( 0.0000,  0.0000,  0.0000)
 139 O     15.159249    2.599626   19.578715    ( 0.0000,  0.0000,  0.0000)
 140 O     11.569661    4.448792   19.562293    ( 0.0000,  0.0000,  0.0000)
 141 O      9.067948    0.379738   19.540915    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638874    2.436738   20.433223    ( 0.0000,  0.0000,  0.0000)
 143 O     15.181317    7.007225   19.564048    ( 0.0000,  0.0000,  0.0000)
 144 O     11.752414    8.912448   19.577740    ( 0.0000,  0.0000,  0.0000)
 145 O      9.209149    4.703091   20.078715    ( 0.0000,  0.0000,  0.0000)
 146 O     12.826102    6.664456   20.432437    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:52:37  -3.44   +inf  -537.243094    3             
iter:   2  09:53:34  -4.09  -2.98  -537.224261    3             
iter:   3  09:54:31  -4.82  -3.08  -537.199883    3             
iter:   4  09:55:29  -4.85  -3.39  -537.196112    3             
iter:   5  09:56:26  -5.04  -3.54  -537.194033    2             
iter:   6  09:57:24  -5.51  -3.66  -537.193541    3             
iter:   7  09:58:21  -5.97  -3.79  -537.192870    3             
iter:   8  09:59:18  -5.58  -3.98  -537.192527    2             
iter:   9  10:00:16  -6.40  -4.14  -537.192319    2             
iter:  10  10:01:13  -6.38  -4.19  -537.192450    2             
iter:  11  10:02:11  -7.23  -4.41  -537.192396    2             
iter:  12  10:03:08  -6.72  -4.49  -537.192551    2             
iter:  13  10:04:06  -7.15  -4.48  -537.192469    2             
iter:  14  10:05:03  -7.42  -4.73  -537.192402    2             

Converged after 14 iterations.

Dipole moment: (91.974041, -17.766106, 0.951324) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.945182
Potential:     +923.117523
External:        +0.000000
XC:            -249.678767
Entropy (-ST):   -1.071893
Local:          +21.849971
--------------------------
Free energy:   -537.728349
Extrapolated:  -537.192402

Fermi level: -1.93821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02801    0.35527
  0   592     -2.01254    0.33886
  0   593     -1.91821    0.22508
  0   594     -1.90225    0.20553

  1   591     -2.08300    0.40484
  1   592     -2.01860    0.34540
  1   593     -1.99603    0.32032
  1   594     -1.98341    0.30555


No gap

Forces in eV/Ang:
  0 Cu   -0.00087   -0.00049    0.03401
  1 Cu    0.00144    0.00340    0.04445
  2 Cu    0.00138   -0.00040    0.04157
  3 Cu    0.00102    0.00098    0.04350
  4 Cu    0.00401   -0.00703   -0.05125
  5 Cu    0.00676   -0.00889   -0.04344
  6 Cu   -0.00082   -0.00627   -0.03325
  7 Cu   -0.00649   -0.01211   -0.03594
  8 Cu   -0.00131   -0.00010    0.00322
  9 Cu    0.00328   -0.00207    0.00053
 10 Cu    0.00035   -0.00057    0.00907
 11 Cu    0.00017    0.00021   -0.00346
 12 Cu    0.00510    0.00158    0.00824
 13 Cu   -0.00002   -0.00272    0.00650
 14 Cu   -0.00101    0.00263    0.01197
 15 Cu    0.00504    0.00022    0.00275
 16 Cu   -0.00050    0.00105    0.04338
 17 Cu   -0.00137    0.00116    0.03381
 18 Cu    0.00224    0.00053    0.03522
 19 Cu    0.00082   -0.00013    0.03845
 20 Cu   -0.01193   -0.01674   -0.05066
 21 Cu   -0.00989   -0.00951   -0.03035
 22 Cu   -0.00404   -0.00097   -0.03508
 23 Cu    0.00071    0.00210   -0.00594
 24 Cu   -0.00216    0.00452    0.00772
 25 Cu   -0.00058    0.00048   -0.00702
 26 Cu    0.00079    0.00152   -0.00126
 27 Cu    0.00086   -0.00389    0.00610
 28 Cu   -0.00266   -0.00198    0.00580
 29 Cu    0.00407    0.00219    0.00696
 30 Cu    0.00140   -0.00036    0.04316
 31 Cu    0.00014    0.00168    0.03468
 32 Cu   -0.00994    0.00045   -0.06716
 33 Cu   -0.00717   -0.00554   -0.06029
 34 Cu   -0.00250   -0.00309    0.00509
 35 Cu   -0.00140   -0.00108    0.00128
 36 Cu    0.00096    0.00610   -0.00300
 37 Cu    0.00095    0.00419    0.00586
 38 Cu   -0.00002    0.00175    0.04131
 39 Cu    0.00052    0.00232    0.04402
 40 Cu   -0.00794   -0.00424   -0.05906
 41 Cu    0.00360   -0.00956   -0.04515
 42 Cu    0.00699   -0.00641   -0.04388
 43 Cu   -0.00272    0.00119    0.00629
 44 Cu   -0.00182    0.00269    0.00408
 45 Cu    0.00676   -0.00090    0.00115
 46 Cu    0.00079   -0.00274   -0.00204
 47 Cu    0.00445   -0.00524    0.00217
 48 H     0.03309   -0.02108    0.02750
 49 H     0.01490    0.00892    0.01836
 50 H    -0.01125    0.03305    0.02141
 51 H    -0.01169    0.01309   -0.00483
 52 H    -0.00422    0.00016    0.01960
 53 H     0.01752    0.03496   -0.01284
 54 H     0.00008    0.00150   -0.05099
 55 H     0.00909   -0.00033    0.03639
 56 H    -0.00310    0.05856    0.00125
 57 H     0.01107   -0.04462    0.00914
 58 H    -0.00215    0.00007    0.00893
 59 H    -0.02477   -0.01401    0.00327
 60 H     0.06621   -0.01746   -0.00753
 61 H    -0.00847   -0.00294    0.03570
 62 H     0.05261    0.07976    0.01091
 63 H     0.00634    0.01150   -0.01165
 64 H    -0.03501   -0.03354   -0.02446
 65 H     0.03935   -0.06050    0.01265
 66 O     0.00607   -0.09616   -0.01890
 67 O     0.02234    0.01030   -0.01202
 68 O    -0.05159   -0.09974    0.00783
 69 O     0.03322   -0.08093   -0.05001
 70 O     0.02788   -0.00837   -0.00769
 71 O    -0.07547    0.04089   -0.03675
 72 O     0.00287   -0.03841    0.06451
 73 O    -0.00148    0.09433   -0.01023
 74 Cu   -0.00026    0.00069    0.03618
 75 Cu    0.00106    0.00290    0.04269
 76 Cu    0.00194    0.00157    0.04039
 77 Cu    0.00053    0.00045    0.04133
 78 Cu   -0.00187   -0.00328   -0.03512
 79 Cu    0.01276   -0.00404   -0.05926
 80 Cu   -0.00384   -0.02079   -0.04344
 81 Cu   -0.00190   -0.01082   -0.02683
 82 Cu    0.00178   -0.00213    0.00735
 83 Cu    0.00052   -0.00157    0.00135
 84 Cu    0.00001   -0.00032    0.00184
 85 Cu    0.00064   -0.00114    0.00387
 86 Cu   -0.00085    0.00676   -0.00349
 87 Cu   -0.00143    0.00391   -0.00096
 88 Cu    0.00065    0.00257    0.00080
 89 Cu   -0.00688    0.00170    0.00275
 90 Cu   -0.00148   -0.00034    0.04380
 91 Cu   -0.00064    0.00221    0.03604
 92 Cu    0.00159    0.00229    0.03638
 93 Cu    0.00058   -0.00101    0.04260
 94 Cu   -0.00982   -0.01705   -0.03778
 95 Cu   -0.00137   -0.01112   -0.03149
 96 Cu   -0.01006   -0.00313   -0.04417
 97 Cu   -0.00084    0.00212    0.00380
 98 Cu    0.00449   -0.00262    0.00176
 99 Cu    0.00329    0.00120    0.00836
100 Cu    0.00061   -0.00268    0.00688
101 Cu    0.00229   -0.00543    0.00054
102 Cu   -0.00031   -0.00309   -0.00712
103 Cu   -0.00148   -0.00583   -0.00245
104 Cu    0.00036   -0.00046    0.04244
105 Cu   -0.00139    0.00264    0.03481
106 Cu   -0.01047   -0.00206   -0.04333
107 Cu   -0.00506    0.00667   -0.05661
108 Cu    0.00160    0.00217    0.00796
109 Cu   -0.00223   -0.00371    0.00614
110 Cu   -0.00565   -0.00180   -0.00597
111 Cu    0.00228    0.00185   -0.00805
112 Cu    0.00197    0.00163    0.03916
113 Cu    0.00257    0.00000    0.04143
114 Cu   -0.00419   -0.01556   -0.05944
115 Cu    0.01261   -0.00737   -0.05189
116 Cu    0.00646   -0.00902   -0.03694
117 Cu    0.00077    0.00265   -0.00169
118 Cu   -0.00026   -0.00058    0.00183
119 Cu   -0.00381   -0.00117    0.00406
120 Cu   -0.00446   -0.00353    0.00634
121 Cu   -0.00024    0.00363    0.01970
122 H    -0.02434    0.08278   -0.00670
123 H    -0.00430    0.01705   -0.00895
124 H     0.12266    0.01382   -0.01966
125 H    -0.04050   -0.01055   -0.00993
126 H    -0.01983   -0.01391    0.01810
127 H     0.01596   -0.02594    0.01654
128 H     0.03665    0.06436    0.03924
129 H    -0.04501    0.03904   -0.02323
130 H     0.03301    0.01858    0.02213
131 H    -0.00409   -0.00441    0.01372
132 H    -0.03249   -0.02938    0.02815
133 H    -0.00158   -0.01759    0.02430
134 H     0.01921   -0.00692    0.01049
135 H    -0.00359   -0.03856    0.00795
136 H     0.00325    0.00369    0.00628
137 H    -0.01983   -0.02474   -0.01613
138 H    -0.00857   -0.02787    0.00933
139 O    -0.02133    0.00796   -0.02058
140 O     0.10306    0.11305   -0.03834
141 O     0.02001    0.03542   -0.02737
142 O    -0.11044   -0.05984    0.00528
143 O    -0.02653    0.05546   -0.03018
144 O    -0.00354    0.02368   -0.03358
145 O    -0.10770    0.02039   -0.02562
146 O     0.08356    0.04733   -0.02649

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161279    1.469037   14.188107    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443329    3.691449   14.188010    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730326    1.472750   14.194601    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015794    3.692813   14.195094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293192    4.422333   16.309155    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013417    2.201451   16.306890    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722188    4.425244   16.279571    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437672    2.196035   16.301360    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728382    5.923770   14.196132    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016205    8.144334   14.195552    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294056    5.917095   14.193323    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581679    8.151093   14.182578    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580767    6.654128   16.257977    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292746    8.877296   16.303057    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009136    6.652012   16.307186    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297837    1.467666   14.192610    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583985    3.699771   14.193549    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153532    4.424533   16.278806    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585028    2.198233   16.275336    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160857    5.922136   14.188001    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443063    8.142691   14.188854    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721821    8.878726   16.277702    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436459    6.648630   16.306182    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151927    8.875980   16.280253    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305466    1.759090   19.691497    ( 0.0000,  0.0000,  0.0000)
  49 H      7.397779    2.649098   18.548596    ( 0.0000,  0.0000,  0.0000)
  50 H      6.124634    2.365837   20.085547    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054452    4.559952   19.681344    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198259    4.503319   18.577887    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772261    4.007265   19.686416    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386084    4.886598   18.536849    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695503    1.423839   20.054386    ( 0.0000,  0.0000,  0.0000)
  56 H      4.619184    3.142735   20.067754    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358170    6.176471   19.665842    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554815    6.924603   18.582771    ( 0.0000,  0.0000,  0.0000)
  59 H      6.795501    6.871747   20.004446    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053905    9.028889   19.660945    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213869    8.873718   18.585090    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791139    8.468965   19.702399    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360281    9.358480   18.541738    ( 0.0000,  0.0000,  0.0000)
  64 H      4.894507    5.932865   20.285901    ( 0.0000,  0.0000,  0.0000)
  65 H      4.812932    7.509441   20.304727    ( 0.0000,  0.0000,  0.0000)
  66 O      7.510613    2.572969   19.554563    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058408    4.458552   19.578681    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329220    0.407550   19.555888    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128876    2.295617   20.444472    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738272    6.957890   19.569290    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063239    8.950928   19.581404    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328428    4.847423   19.550177    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355212    6.740592   20.649945    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874288    1.472439   14.182681    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155249    3.693619   14.192889    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444286    1.472844   14.195311    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732560    3.690424   14.193912    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009063    4.420519   16.315349    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726659    2.199579   16.315126    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442750    4.426708   16.269192    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153117    2.196965   16.300326    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446722    5.925463   14.193053    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730415    8.145336   14.198464    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009749    5.916743   14.198156    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291939    8.147863   14.190207    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294206    6.651077   16.286383    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006620    8.872777   16.324098    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727047    6.653733   16.316284    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009984    1.463442   14.199334    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293752    3.695440   14.189852    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866660    4.425865   16.294105    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295146    2.196838   16.285860    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875692    5.920217   14.190726    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159150    8.146536   14.183382    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438734    8.880472   16.283813    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156225    6.655666   16.289395    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866633    8.878571   16.263708    ( 0.0000,  0.0000,  0.0000)
 122 H      8.076165    1.722126   19.655684    ( 0.0000,  0.0000,  0.0000)
 123 H     15.014723    2.625196   18.573834    ( 0.0000,  0.0000,  0.0000)
 124 H     13.633794    2.456811   20.130330    ( 0.0000,  0.0000,  0.0000)
 125 H     10.466511    4.568506   19.751191    ( 0.0000,  0.0000,  0.0000)
 126 H     11.680421    4.447645   18.555013    ( 0.0000,  0.0000,  0.0000)
 127 H      8.603088    3.932433   19.850330    ( 0.0000,  0.0000,  0.0000)
 128 H     12.271416    1.540642   20.070233    ( 0.0000,  0.0000,  0.0000)
 129 H     12.107575    3.343469   19.997527    ( 0.0000,  0.0000,  0.0000)
 130 H      8.697602    5.551977   19.836468    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070555    7.073813   18.551889    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837848    6.755955   20.052992    ( 0.0000,  0.0000,  0.0000)
 133 H     10.727816    8.986477   19.648586    ( 0.0000,  0.0000,  0.0000)
 134 H     11.900025    8.906513   18.568223    ( 0.0000,  0.0000,  0.0000)
 135 H      8.533677    8.413515   19.666707    ( 0.0000,  0.0000,  0.0000)
 136 H      9.102998    9.344669   18.526381    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360399    5.829642   20.050134    ( 0.0000,  0.0000,  0.0000)
 138 H     12.327826    7.528900   20.090923    ( 0.0000,  0.0000,  0.0000)
 139 O     15.154084    2.594598   19.577217    ( 0.0000,  0.0000,  0.0000)
 140 O     11.583301    4.455538   19.563821    ( 0.0000,  0.0000,  0.0000)
 141 O      9.069778    0.378918   19.538516    ( 0.0000,  0.0000,  0.0000)
 142 O     12.645144    2.423414   20.433373    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182665    7.008798   19.562012    ( 0.0000,  0.0000,  0.0000)
 144 O     11.750701    8.914959   19.573693    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210304    4.703624   20.071905    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828533    6.674015   20.432505    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:06:39  -3.79   +inf  -537.222131    3             
iter:   2  10:07:36  -4.36  -3.12  -537.209884    3             
iter:   3  10:08:33  -5.10  -3.22  -537.197834    3             
iter:   4  10:09:31  -5.00  -3.57  -537.195862    3             
iter:   5  10:10:28  -5.33  -3.73  -537.194478    2             
iter:   6  10:11:26  -5.81  -3.79  -537.193899    3             
iter:   7  10:12:23  -5.90  -3.99  -537.193918    2             
iter:   8  10:13:20  -6.18  -4.22  -537.194091    2             
iter:   9  10:14:18  -6.51  -4.31  -537.194080    2             
iter:  10  10:15:15  -6.71  -4.26  -537.193863    2             
iter:  11  10:16:12  -7.47  -4.58  -537.193854    1             

Converged after 11 iterations.

Dipole moment: (91.802486, -18.020710, 0.953453) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.179906
Potential:     +923.332726
External:        +0.000000
XC:            -249.652793
Entropy (-ST):   -1.071743
Local:          +21.841991
--------------------------
Free energy:   -537.729726
Extrapolated:  -537.193854

Fermi level: -1.93691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02682    0.35538
  0   592     -2.01126    0.33888
  0   593     -1.91693    0.22511
  0   594     -1.90054    0.20503

  1   591     -2.08174    0.40487
  1   592     -2.01736    0.34547
  1   593     -1.99438    0.31992
  1   594     -1.98198    0.30540


No gap

Forces in eV/Ang:
  0 Cu   -0.00097   -0.00047    0.03694
  1 Cu    0.00137    0.00341    0.04773
  2 Cu    0.00125   -0.00028    0.04377
  3 Cu    0.00083    0.00097    0.04637
  4 Cu    0.00360   -0.00827   -0.04681
  5 Cu    0.00753   -0.00848   -0.03799
  6 Cu   -0.00208   -0.00692   -0.02965
  7 Cu   -0.00797   -0.01220   -0.03016
  8 Cu   -0.00026    0.00079   -0.00013
  9 Cu    0.00155   -0.00106   -0.00005
 10 Cu    0.00067    0.00018    0.00038
 11 Cu    0.00185    0.00018   -0.00124
 12 Cu    0.00056    0.00026    0.00486
 13 Cu    0.00232   -0.00025    0.00508
 14 Cu    0.00026    0.00245    0.00407
 15 Cu    0.00015    0.00010    0.00233
 16 Cu   -0.00057    0.00089    0.04683
 17 Cu   -0.00109    0.00134    0.03695
 18 Cu    0.00213    0.00049    0.03870
 19 Cu    0.00064   -0.00014    0.04187
 20 Cu   -0.01263   -0.01606   -0.04691
 21 Cu   -0.01042   -0.01031   -0.02834
 22 Cu   -0.00432   -0.00158   -0.03339
 23 Cu    0.00105    0.00116   -0.00332
 24 Cu   -0.00140    0.00198    0.00059
 25 Cu    0.00050   -0.00016   -0.00293
 26 Cu   -0.00012   -0.00006   -0.00030
 27 Cu   -0.00051    0.00036    0.00723
 28 Cu    0.00108   -0.00091    0.00674
 29 Cu    0.00158    0.00014    0.00501
 30 Cu    0.00163   -0.00015    0.04604
 31 Cu    0.00041    0.00147    0.03733
 32 Cu   -0.01041    0.00105   -0.06302
 33 Cu   -0.00643   -0.00580   -0.05580
 34 Cu    0.00026   -0.00016    0.00188
 35 Cu    0.00045   -0.00016    0.00006
 36 Cu    0.00050    0.00188   -0.00061
 37 Cu   -0.00033    0.00034    0.00527
 38 Cu   -0.00023    0.00157    0.04366
 39 Cu    0.00062    0.00235    0.04677
 40 Cu   -0.00743   -0.00416   -0.05485
 41 Cu    0.00403   -0.00912   -0.04020
 42 Cu    0.00692   -0.00704   -0.03985
 43 Cu   -0.00034   -0.00025    0.00160
 44 Cu    0.00017    0.00178   -0.00044
 45 Cu    0.00241   -0.00188    0.00547
 46 Cu    0.00113   -0.00150    0.00108
 47 Cu    0.00016   -0.00182    0.00554
 48 H     0.01804   -0.01144    0.00974
 49 H     0.01121    0.00625    0.02040
 50 H     0.01059    0.01800    0.00502
 51 H    -0.01726    0.00726   -0.00148
 52 H     0.00066    0.00059   -0.00039
 53 H     0.01003    0.01661   -0.00566
 54 H     0.00018   -0.00007   -0.01703
 55 H     0.01484    0.01534    0.02610
 56 H     0.00457    0.02373    0.00468
 57 H    -0.00509   -0.00714   -0.00156
 58 H    -0.00288   -0.00106   -0.00068
 59 H    -0.00640   -0.00869    0.00182
 60 H     0.02202   -0.01052   -0.00344
 61 H    -0.00412    0.00022    0.01685
 62 H     0.02300    0.03205    0.00812
 63 H     0.00336    0.00534    0.01289
 64 H    -0.01790   -0.01058   -0.01089
 65 H     0.01467   -0.02256    0.00147
 66 O     0.00819   -0.02733   -0.02417
 67 O     0.01942   -0.01078    0.00577
 68 O    -0.02132   -0.03882   -0.01933
 69 O    -0.02482   -0.05006   -0.03077
 70 O     0.00517   -0.00516    0.00618
 71 O    -0.01999    0.01822   -0.01208
 72 O    -0.00285   -0.01670    0.01908
 73 O     0.00096    0.03542   -0.00795
 74 Cu   -0.00026    0.00086    0.03802
 75 Cu    0.00098    0.00265    0.04432
 76 Cu    0.00248    0.00178    0.04281
 77 Cu    0.00093    0.00011    0.04316
 78 Cu   -0.00161   -0.00361   -0.03280
 79 Cu    0.01246   -0.00373   -0.05643
 80 Cu   -0.00342   -0.02126   -0.04076
 81 Cu   -0.00154   -0.01035   -0.02488
 82 Cu    0.00073    0.00044    0.00383
 83 Cu    0.00062    0.00087    0.00070
 84 Cu    0.00010    0.00076    0.00125
 85 Cu   -0.00231   -0.00023    0.00247
 86 Cu   -0.00059    0.00223    0.00150
 87 Cu   -0.00007    0.00026    0.00332
 88 Cu    0.00183    0.00084    0.00256
 89 Cu   -0.00119   -0.00162    0.00470
 90 Cu   -0.00168   -0.00052    0.04515
 91 Cu   -0.00090    0.00228    0.03765
 92 Cu    0.00180    0.00223    0.03771
 93 Cu    0.00034   -0.00076    0.04377
 94 Cu   -0.00886   -0.01695   -0.03515
 95 Cu   -0.00099   -0.01101   -0.02790
 96 Cu   -0.00952   -0.00332   -0.04015
 97 Cu   -0.00115   -0.00064    0.00351
 98 Cu    0.00120   -0.00088    0.00149
 99 Cu    0.00026   -0.00070    0.00285
100 Cu    0.00096   -0.00010    0.00275
101 Cu    0.00013   -0.00109    0.00385
102 Cu   -0.00138   -0.00061    0.00368
103 Cu   -0.00122    0.00012    0.00313
104 Cu   -0.00008   -0.00021    0.04403
105 Cu   -0.00175    0.00266    0.03689
106 Cu   -0.01008   -0.00227   -0.03948
107 Cu   -0.00537    0.00602   -0.05295
108 Cu   -0.00031    0.00139    0.00352
109 Cu   -0.00057   -0.00238    0.00225
110 Cu   -0.00215   -0.00104    0.00038
111 Cu    0.00060    0.00018   -0.00001
112 Cu    0.00236    0.00155    0.04170
113 Cu    0.00288    0.00035    0.04345
114 Cu   -0.00454   -0.01507   -0.05742
115 Cu    0.01146   -0.00671   -0.04953
116 Cu    0.00595   -0.00937   -0.03483
117 Cu    0.00067   -0.00006   -0.00117
118 Cu    0.00093   -0.00102    0.00115
119 Cu   -0.00027   -0.00120    0.00465
120 Cu    0.00116    0.00119    0.00713
121 Cu    0.00066    0.00231    0.01244
122 H    -0.00705    0.03554   -0.00028
123 H    -0.00123    0.00666   -0.01324
124 H     0.04007   -0.00037   -0.00302
125 H    -0.01529   -0.00776   -0.00470
126 H     0.00451   -0.00620    0.00185
127 H     0.00685   -0.01379    0.00576
128 H     0.01827    0.01638    0.01393
129 H    -0.01455    0.01817   -0.01229
130 H     0.01614    0.00937    0.01054
131 H    -0.00358   -0.00183   -0.02240
132 H    -0.01862   -0.01322    0.01432
133 H     0.02235   -0.01056    0.00694
134 H     0.00897   -0.00501   -0.00332
135 H    -0.00326   -0.02509    0.00409
136 H     0.00092    0.00311    0.00354
137 H    -0.01490   -0.02356   -0.01524
138 H    -0.00258   -0.01656    0.00329
139 O     0.00687    0.01844    0.00145
140 O     0.05333    0.00396   -0.00203
141 O     0.01697    0.02352   -0.01403
142 O    -0.03021    0.00029    0.00559
143 O     0.00443    0.00763    0.02505
144 O    -0.02857    0.00679   -0.00782
145 O    -0.03179    0.00471   -0.01861
146 O     0.05442    0.05265   -0.00121

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161337    1.469242   14.188173    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443500    3.691482   14.188131    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730562    1.472855   14.194550    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016221    3.692822   14.195393    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293235    4.422362   16.310092    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013779    2.201666   16.307698    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722300    4.425466   16.279926    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437367    2.196106   16.301876    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728701    5.923876   14.196164    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016296    8.144415   14.195682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294318    5.917095   14.193733    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581665    8.151054   14.183041    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580872    6.654375   16.259442    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293206    8.877230   16.304151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009325    6.651882   16.307870    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298130    1.467725   14.192964    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584185    3.699754   14.193705    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153559    4.424415   16.278991    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585198    2.198189   16.276102    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160984    5.922119   14.187992    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443325    8.142869   14.188864    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721815    8.878562   16.278677    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436566    6.648537   16.306537    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151707    8.875989   16.280836    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305281    1.759661   19.691616    ( 0.0000,  0.0000,  0.0000)
  49 H      7.399477    2.650479   18.548885    ( 0.0000,  0.0000,  0.0000)
  50 H      6.125183    2.366659   20.085321    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053071    4.558418   19.681174    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199027    4.502411   18.578750    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772352    4.006430   19.686087    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386663    4.886495   18.536183    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696055    1.424475   20.056435    ( 0.0000,  0.0000,  0.0000)
  56 H      4.618987    3.143517   20.068654    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358205    6.176078   19.665881    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554237    6.923827   18.583750    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796020    6.870839   20.005717    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054215    9.027161   19.660994    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214231    8.873597   18.586978    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791600    8.469153   19.703356    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359873    9.358945   18.543113    ( 0.0000,  0.0000,  0.0000)
  64 H      4.892306    5.933230   20.287367    ( 0.0000,  0.0000,  0.0000)
  65 H      4.812702    7.510130   20.304604    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511811    2.573827   19.553824    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058659    4.457344   19.579909    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328544    0.406649   19.554955    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127756    2.294209   20.444181    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738461    6.957672   19.570712    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062506    8.951259   19.581744    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329316    4.847966   19.550664    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356426    6.741173   20.649062    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874355    1.472534   14.183086    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155311    3.693776   14.193075    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444238    1.472928   14.195667    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732127    3.690459   14.194250    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008914    4.420448   16.316089    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726578    2.199460   16.315854    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442751    4.426594   16.269844    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153362    2.196877   16.301350    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446514    5.925368   14.193683    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730336    8.145329   14.198880    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009498    5.916626   14.198311    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292034    8.148050   14.190415    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294164    6.651294   16.287272    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006550    8.872820   16.325183    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726893    6.654018   16.317304    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009787    1.463556   14.199756    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293675    3.695377   14.190053    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866782    4.425841   16.295114    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295209    2.196748   16.286579    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875809    5.920237   14.191116    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159249    8.146399   14.183766    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438864    8.880413   16.284434    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156493    6.655941   16.291030    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866840    8.878720   16.264624    ( 0.0000,  0.0000,  0.0000)
 122 H      8.076558    1.723592   19.655836    ( 0.0000,  0.0000,  0.0000)
 123 H     15.015110    2.625979   18.573613    ( 0.0000,  0.0000,  0.0000)
 124 H     13.634112    2.456910   20.130527    ( 0.0000,  0.0000,  0.0000)
 125 H     10.465646    4.567377   19.750193    ( 0.0000,  0.0000,  0.0000)
 126 H     11.682516    4.446875   18.553792    ( 0.0000,  0.0000,  0.0000)
 127 H      8.603150    3.932241   19.849151    ( 0.0000,  0.0000,  0.0000)
 128 H     12.272179    1.541953   20.071244    ( 0.0000,  0.0000,  0.0000)
 129 H     12.107084    3.346070   19.995334    ( 0.0000,  0.0000,  0.0000)
 130 H      8.698495    5.552501   19.836001    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070787    7.073957   18.552406    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837015    6.755442   20.053895    ( 0.0000,  0.0000,  0.0000)
 133 H     10.729065    8.986546   19.648879    ( 0.0000,  0.0000,  0.0000)
 134 H     11.900129    8.906278   18.569547    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534503    8.413442   19.667608    ( 0.0000,  0.0000,  0.0000)
 136 H      9.103062    9.345179   18.526859    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360486    5.828576   20.049039    ( 0.0000,  0.0000,  0.0000)
 138 H     12.327263    7.527922   20.090460    ( 0.0000,  0.0000,  0.0000)
 139 O     15.156565    2.595818   19.577422    ( 0.0000,  0.0000,  0.0000)
 140 O     11.584092    4.454073   19.563154    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070755    0.380002   19.539248    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643890    2.425836   20.433508    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182524    7.009837   19.563103    ( 0.0000,  0.0000,  0.0000)
 144 O     11.750824    8.914450   19.572291    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210342    4.703330   20.070141    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829907    6.674645   20.432854    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:48  -4.60   +inf  -537.197914    3             
iter:   2  10:18:45  -5.59  -3.55  -537.194988    3             
iter:   3  10:19:43  -5.56  -3.78  -537.194380    3             
iter:   4  10:20:40  -5.96  -4.00  -537.193955    2             
iter:   5  10:21:37  -6.24  -4.08  -537.193905    2             
iter:   6  10:22:35  -6.80  -4.23  -537.193749    2             
iter:   7  10:23:32  -6.65  -4.27  -537.193781    2             
iter:   8  10:24:30  -6.63  -4.45  -537.193869    2             
iter:   9  10:25:27  -7.36  -4.50  -537.193797    2             
iter:  10  10:26:24  -7.04  -4.68  -537.193757    2             
iter:  11  10:27:22  -7.67  -4.91  -537.193737    2             

Converged after 11 iterations.

Dipole moment: (91.868386, -17.959725, 0.957931) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.382700
Potential:     +923.492868
External:        +0.000000
XC:            -249.616493
Entropy (-ST):   -1.071889
Local:          +21.848532
--------------------------
Free energy:   -537.729681
Extrapolated:  -537.193737

Fermi level: -1.93580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02544    0.35511
  0   592     -2.01040    0.33915
  0   593     -1.91619    0.22556
  0   594     -1.89913    0.20467

  1   591     -2.08081    0.40500
  1   592     -2.01602    0.34522
  1   593     -1.99292    0.31951
  1   594     -1.98120    0.30579


No gap

Forces in eV/Ang:
  0 Cu   -0.00098   -0.00039    0.03472
  1 Cu    0.00127    0.00327    0.04541
  2 Cu    0.00171   -0.00022    0.04212
  3 Cu    0.00111    0.00089    0.04430
  4 Cu    0.00400   -0.00777   -0.04765
  5 Cu    0.00733   -0.00832   -0.03928
  6 Cu   -0.00207   -0.00731   -0.03041
  7 Cu   -0.00709   -0.01208   -0.03094
  8 Cu   -0.00101   -0.00043    0.00171
  9 Cu    0.00162   -0.00085    0.00045
 10 Cu    0.00028   -0.00043    0.00496
 11 Cu   -0.00025    0.00009   -0.00205
 12 Cu    0.00356    0.00035   -0.00065
 13 Cu   -0.00166   -0.00171   -0.00161
 14 Cu   -0.00067    0.00010    0.00200
 15 Cu    0.00370   -0.00097   -0.00347
 16 Cu   -0.00086    0.00079    0.04456
 17 Cu   -0.00160    0.00139    0.03496
 18 Cu    0.00215    0.00039    0.03628
 19 Cu    0.00051   -0.00004    0.03948
 20 Cu   -0.01241   -0.01580   -0.04661
 21 Cu   -0.01012   -0.01037   -0.02876
 22 Cu   -0.00449   -0.00126   -0.03357
 23 Cu   -0.00015    0.00093   -0.00309
 24 Cu   -0.00085    0.00265    0.00329
 25 Cu    0.00069    0.00045   -0.00341
 26 Cu    0.00089    0.00010   -0.00145
 27 Cu    0.00185   -0.00400   -0.00225
 28 Cu   -0.00247   -0.00023   -0.00232
 29 Cu    0.00136    0.00061   -0.00129
 30 Cu    0.00119   -0.00004    0.04406
 31 Cu   -0.00013    0.00146    0.03557
 32 Cu   -0.01027    0.00076   -0.06244
 33 Cu   -0.00675   -0.00548   -0.05666
 34 Cu   -0.00145   -0.00170    0.00146
 35 Cu    0.00027    0.00033    0.00163
 36 Cu    0.00096    0.00271   -0.00324
 37 Cu    0.00131    0.00342   -0.00210
 38 Cu    0.00021    0.00155    0.04205
 39 Cu    0.00075    0.00242    0.04476
 40 Cu   -0.00774   -0.00407   -0.05527
 41 Cu    0.00421   -0.00911   -0.04154
 42 Cu    0.00707   -0.00700   -0.04087
 43 Cu   -0.00219    0.00096    0.00378
 44 Cu   -0.00146    0.00137    0.00253
 45 Cu    0.00163    0.00138   -0.00660
 46 Cu   -0.00003   -0.00089   -0.00548
 47 Cu    0.00368   -0.00199   -0.00747
 48 H     0.03645   -0.03473    0.01360
 49 H     0.00684    0.00791   -0.01834
 50 H    -0.02955    0.00264    0.01685
 51 H     0.02304   -0.00115   -0.00322
 52 H     0.00088   -0.00224    0.01233
 53 H     0.03595    0.05279   -0.00876
 54 H     0.00204    0.00471    0.01585
 55 H    -0.01839   -0.03864   -0.00915
 56 H    -0.00272    0.00555    0.00358
 57 H    -0.02155    0.02402    0.00009
 58 H     0.00292    0.00058    0.01846
 59 H    -0.01773   -0.00670    0.00541
 60 H    -0.01619   -0.00689   -0.00134
 61 H     0.00112   -0.00256   -0.02556
 62 H    -0.00401   -0.00533    0.00438
 63 H    -0.00115    0.00070   -0.05471
 64 H     0.00270    0.01332    0.00290
 65 H     0.02896   -0.03407    0.00940
 66 O    -0.02582   -0.01456    0.02400
 67 O    -0.02236    0.01366   -0.00563
 68 O     0.00807    0.00599    0.06700
 69 O     0.07853    0.05315   -0.00753
 70 O     0.02277    0.00235   -0.02884
 71 O     0.00932    0.00297    0.02934
 72 O    -0.02956   -0.05531   -0.01481
 73 O    -0.04704    0.02326   -0.02766
 74 Cu   -0.00023    0.00087    0.03712
 75 Cu    0.00120    0.00274    0.04362
 76 Cu    0.00186    0.00189    0.04144
 77 Cu    0.00052    0.00020    0.04209
 78 Cu   -0.00139   -0.00396   -0.03284
 79 Cu    0.01231   -0.00397   -0.05526
 80 Cu   -0.00361   -0.02124   -0.04012
 81 Cu   -0.00141   -0.01055   -0.02369
 82 Cu    0.00124   -0.00090    0.00289
 83 Cu   -0.00083   -0.00068    0.00200
 84 Cu   -0.00004   -0.00011    0.00015
 85 Cu    0.00140   -0.00056    0.00125
 86 Cu   -0.00081    0.00285   -0.00435
 87 Cu   -0.00041    0.00245   -0.00071
 88 Cu   -0.00075    0.00238   -0.00207
 89 Cu   -0.00363    0.00177   -0.00210
 90 Cu   -0.00128   -0.00051    0.04444
 91 Cu   -0.00044    0.00231    0.03657
 92 Cu    0.00175    0.00218    0.03700
 93 Cu    0.00062   -0.00084    0.04327
 94 Cu   -0.00898   -0.01685   -0.03407
 95 Cu   -0.00114   -0.01077   -0.02732
 96 Cu   -0.00980   -0.00327   -0.04031
 97 Cu   -0.00026    0.00129    0.00145
 98 Cu    0.00311   -0.00142   -0.00005
 99 Cu    0.00254    0.00073    0.00464
100 Cu   -0.00015   -0.00192    0.00350
101 Cu    0.00143   -0.00333   -0.00420
102 Cu    0.00073   -0.00064   -0.00659
103 Cu   -0.00123   -0.00454   -0.00420
104 Cu    0.00045   -0.00025    0.04312
105 Cu   -0.00119    0.00265    0.03572
106 Cu   -0.01059   -0.00212   -0.03908
107 Cu   -0.00532    0.00528   -0.05340
108 Cu    0.00116    0.00059    0.00245
109 Cu   -0.00143   -0.00158    0.00271
110 Cu   -0.00197   -0.00096   -0.00905
111 Cu    0.00094    0.00074   -0.00490
112 Cu    0.00181    0.00140    0.04011
113 Cu    0.00266    0.00024    0.04232
114 Cu   -0.00460   -0.01463   -0.05633
115 Cu    0.01190   -0.00685   -0.04822
116 Cu    0.00636   -0.00885   -0.03475
117 Cu   -0.00009    0.00089    0.00075
118 Cu   -0.00062   -0.00045    0.00031
119 Cu   -0.00336   -0.00000   -0.00499
120 Cu   -0.00203   -0.00357   -0.00032
121 Cu    0.00147    0.00192    0.00796
122 H     0.00748    0.01019    0.00002
123 H     0.00710    0.00828    0.00796
124 H    -0.00772    0.01927    0.01452
125 H    -0.02000   -0.00422   -0.00511
126 H    -0.01041   -0.00879    0.01634
127 H    -0.00092   -0.01454    0.00186
128 H     0.00635    0.03311    0.01809
129 H    -0.02856    0.03684   -0.01778
130 H     0.00995    0.00659    0.00673
131 H    -0.00493    0.00277   -0.00337
132 H     0.01777   -0.00511   -0.00222
133 H    -0.00311   -0.00584    0.00604
134 H     0.02203   -0.00371   -0.08485
135 H     0.01011    0.00548    0.00231
136 H     0.00337    0.00328    0.01133
137 H     0.01550    0.01662    0.01104
138 H     0.00924   -0.01232    0.00439
139 O    -0.04603    0.03118   -0.01754
140 O     0.02982    0.06850   -0.02558
141 O    -0.00518   -0.01612   -0.01661
142 O     0.04937   -0.04678   -0.01975
143 O     0.03187   -0.03886    0.00047
144 O    -0.00107    0.01108    0.10028
145 O    -0.01359    0.01436    0.00102
146 O    -0.05021   -0.03203   -0.01616

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161306    1.469135   14.188138    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443410    3.691465   14.188068    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730438    1.472800   14.194577    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015996    3.692817   14.195236    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293212    4.422346   16.309599    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013588    2.201553   16.307273    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722241    4.425349   16.279739    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437527    2.196068   16.301604    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728533    5.923820   14.196147    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016248    8.144372   14.195613    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294180    5.917095   14.193517    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581672    8.151075   14.182797    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580817    6.654245   16.258671    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292964    8.877264   16.303576    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009226    6.651950   16.307510    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297976    1.467694   14.192778    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584080    3.699763   14.193623    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153545    4.424477   16.278894    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585108    2.198212   16.275699    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160917    5.922128   14.187997    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443187    8.142775   14.188859    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721818    8.878648   16.278164    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436510    6.648586   16.306350    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151823    8.875984   16.280529    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305379    1.759361   19.691553    ( 0.0000,  0.0000,  0.0000)
  49 H      7.398584    2.649752   18.548733    ( 0.0000,  0.0000,  0.0000)
  50 H      6.124894    2.366227   20.085440    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053798    4.559225   19.681263    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198623    4.502889   18.578296    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772304    4.006869   19.686260    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386358    4.886549   18.536534    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695765    1.424140   20.055357    ( 0.0000,  0.0000,  0.0000)
  56 H      4.619090    3.143106   20.068180    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358187    6.176285   19.665860    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554541    6.924235   18.583235    ( 0.0000,  0.0000,  0.0000)
  59 H      6.795747    6.871317   20.005048    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054052    9.028070   19.660968    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214040    8.873660   18.585985    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791357    8.469054   19.702852    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360088    9.358701   18.542390    ( 0.0000,  0.0000,  0.0000)
  64 H      4.893464    5.933038   20.286596    ( 0.0000,  0.0000,  0.0000)
  65 H      4.812823    7.509767   20.304669    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511181    2.573375   19.554213    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058527    4.457980   19.579263    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328899    0.407123   19.555446    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128345    2.294949   20.444334    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738362    6.957787   19.569964    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062891    8.951085   19.581565    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328849    4.847680   19.550408    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355787    6.740867   20.649526    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874320    1.472484   14.182873    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155279    3.693694   14.192977    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444263    1.472884   14.195480    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732355    3.690441   14.194072    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008992    4.420485   16.315700    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726620    2.199523   16.315471    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442751    4.426654   16.269501    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153233    2.196923   16.300811    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446624    5.925418   14.193351    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730377    8.145333   14.198661    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009630    5.916687   14.198230    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291984    8.147952   14.190306    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294186    6.651180   16.286804    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006587    8.872797   16.324612    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726974    6.653868   16.316767    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009890    1.463496   14.199534    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293715    3.695410   14.189947    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866718    4.425853   16.294583    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295176    2.196795   16.286201    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875747    5.920226   14.190911    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159197    8.146471   14.183564    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438796    8.880444   16.284107    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156352    6.655797   16.290170    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866731    8.878642   16.264142    ( 0.0000,  0.0000,  0.0000)
 122 H      8.076352    1.722821   19.655756    ( 0.0000,  0.0000,  0.0000)
 123 H     15.014906    2.625567   18.573729    ( 0.0000,  0.0000,  0.0000)
 124 H     13.633945    2.456858   20.130423    ( 0.0000,  0.0000,  0.0000)
 125 H     10.466101    4.567971   19.750718    ( 0.0000,  0.0000,  0.0000)
 126 H     11.681414    4.447280   18.554435    ( 0.0000,  0.0000,  0.0000)
 127 H      8.603117    3.932342   19.849771    ( 0.0000,  0.0000,  0.0000)
 128 H     12.271778    1.541263   20.070712    ( 0.0000,  0.0000,  0.0000)
 129 H     12.107342    3.344701   19.996488    ( 0.0000,  0.0000,  0.0000)
 130 H      8.698025    5.552225   19.836247    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070665    7.073881   18.552134    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837453    6.755712   20.053420    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728408    8.986509   19.648725    ( 0.0000,  0.0000,  0.0000)
 134 H     11.900075    8.906401   18.568850    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534068    8.413480   19.667134    ( 0.0000,  0.0000,  0.0000)
 136 H      9.103028    9.344910   18.526608    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360440    5.829137   20.049615    ( 0.0000,  0.0000,  0.0000)
 138 H     12.327559    7.528436   20.090704    ( 0.0000,  0.0000,  0.0000)
 139 O     15.155260    2.595176   19.577314    ( 0.0000,  0.0000,  0.0000)
 140 O     11.583676    4.454844   19.563505    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070241    0.379432   19.538863    ( 0.0000,  0.0000,  0.0000)
 142 O     12.644550    2.424562   20.433437    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182599    7.009290   19.562529    ( 0.0000,  0.0000,  0.0000)
 144 O     11.750760    8.914718   19.573029    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210322    4.703484   20.071069    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829184    6.674314   20.432670    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:28:57  -5.16   +inf  -537.195695    3             
iter:   2  10:29:54  -6.03  -3.77  -537.194488    3             
iter:   3  10:30:52  -6.32  -3.99  -537.194459    3             
iter:   4  10:31:49  -6.37  -4.05  -537.194104    3             
iter:   5  10:32:46  -6.47  -4.33  -537.194178    2             
iter:   6  10:33:44  -7.05  -4.51  -537.194134    2             
iter:   7  10:34:41  -6.99  -4.57  -537.194054    2             
iter:   8  10:35:38  -7.97  -4.76  -537.194052    2             

Converged after 8 iterations.

Dipole moment: (91.835016, -17.991889, 0.956854) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.237303
Potential:     +923.379116
External:        +0.000000
XC:            -249.643783
Entropy (-ST):   -1.071910
Local:          +21.843873
--------------------------
Free energy:   -537.730007
Extrapolated:  -537.194052

Fermi level: -1.93573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02539    0.35512
  0   592     -2.01025    0.33907
  0   593     -1.91603    0.22545
  0   594     -1.89918    0.20481

  1   591     -2.08066    0.40494
  1   592     -2.01597    0.34525
  1   593     -1.99294    0.31962
  1   594     -1.98106    0.30571


No gap

Forces in eV/Ang:
  0 Cu   -0.00094   -0.00032    0.03460
  1 Cu    0.00096    0.00404    0.04506
  2 Cu    0.00232    0.00017    0.04367
  3 Cu    0.00161    0.00122    0.04467
  4 Cu    0.00352   -0.00799   -0.04993
  5 Cu    0.00647   -0.00847   -0.04032
  6 Cu   -0.00127   -0.00665   -0.03205
  7 Cu   -0.00748   -0.01194   -0.03239
  8 Cu   -0.00178   -0.00000    0.00018
  9 Cu   -0.00001   -0.00069    0.00084
 10 Cu    0.00098   -0.00105    0.00343
 11 Cu    0.00231   -0.00061   -0.00078
 12 Cu    0.00228    0.00081    0.00300
 13 Cu    0.00166   -0.00094    0.00257
 14 Cu   -0.00095    0.00243    0.00135
 15 Cu    0.00174    0.00104    0.00035
 16 Cu   -0.00132    0.00104    0.04455
 17 Cu   -0.00243    0.00063    0.03582
 18 Cu    0.00277    0.00023    0.03598
 19 Cu    0.00067   -0.00086    0.03908
 20 Cu   -0.01200   -0.01632   -0.04864
 21 Cu   -0.00972   -0.01042   -0.03154
 22 Cu   -0.00378   -0.00174   -0.03537
 23 Cu   -0.00011    0.00204   -0.00229
 24 Cu   -0.00055    0.00297    0.00373
 25 Cu    0.00158    0.00055   -0.00225
 26 Cu    0.00036    0.00074    0.00057
 27 Cu   -0.00011   -0.00146    0.00066
 28 Cu   -0.00006   -0.00101    0.00190
 29 Cu    0.00218    0.00039    0.00190
 30 Cu    0.00075   -0.00030    0.04409
 31 Cu   -0.00098    0.00223    0.03637
 32 Cu   -0.00989    0.00128   -0.06349
 33 Cu   -0.00772   -0.00566   -0.05745
 34 Cu    0.00073   -0.00139    0.00363
 35 Cu    0.00111   -0.00093    0.00086
 36 Cu    0.00039    0.00394   -0.00610
 37 Cu   -0.00013    0.00173    0.00277
 38 Cu    0.00145    0.00113    0.04355
 39 Cu    0.00150    0.00202    0.04531
 40 Cu   -0.00862   -0.00418   -0.05544
 41 Cu    0.00356   -0.00913   -0.04293
 42 Cu    0.00601   -0.00696   -0.04231
 43 Cu   -0.00319    0.00066    0.00342
 44 Cu   -0.00153    0.00135    0.00166
 45 Cu    0.00315   -0.00144    0.00231
 46 Cu   -0.00040   -0.00271   -0.00324
 47 Cu    0.00262   -0.00371    0.00080
 48 H     0.02586   -0.02264    0.01149
 49 H     0.00693    0.00492    0.00079
 50 H    -0.01042    0.00730    0.01140
 51 H     0.00261    0.00306   -0.00183
 52 H     0.00051   -0.00089    0.00357
 53 H     0.02358    0.03488   -0.00645
 54 H     0.00181    0.00361   -0.00172
 55 H    -0.00146   -0.00880    0.00619
 56 H    -0.00122    0.01304    0.00144
 57 H    -0.01132    0.00849    0.00009
 58 H     0.00082    0.00003    0.00600
 59 H    -0.01198   -0.00630    0.00158
 60 H     0.00326   -0.00623   -0.00345
 61 H    -0.00323   -0.00025   -0.00602
 62 H     0.00837    0.01372    0.00334
 63 H     0.00086    0.00076   -0.02022
 64 H    -0.00476   -0.00076   -0.00631
 65 H     0.02067   -0.02770    0.00640
 66 O    -0.00757   -0.02351   -0.00284
 67 O    -0.00375    0.00809   -0.00002
 68 O    -0.00589   -0.01896    0.02496
 69 O     0.02713    0.00438   -0.01970
 70 O     0.01281   -0.00194   -0.01092
 71 O    -0.00595    0.01589    0.00988
 72 O    -0.01787   -0.03904    0.00396
 73 O    -0.02115    0.03230   -0.02012
 74 Cu   -0.00041    0.00123    0.04003
 75 Cu    0.00155    0.00248    0.04682
 76 Cu    0.00115    0.00171    0.04295
 77 Cu   -0.00021    0.00038    0.04459
 78 Cu   -0.00111   -0.00342   -0.03179
 79 Cu    0.01291   -0.00368   -0.05565
 80 Cu   -0.00353   -0.02109   -0.03969
 81 Cu   -0.00103   -0.01041   -0.02357
 82 Cu    0.00043    0.00008    0.00375
 83 Cu    0.00070    0.00048    0.00021
 84 Cu    0.00027    0.00087   -0.00122
 85 Cu   -0.00032    0.00086    0.00065
 86 Cu    0.00033    0.00481   -0.00510
 87 Cu   -0.00066    0.00422   -0.00339
 88 Cu    0.00129    0.00276   -0.00452
 89 Cu   -0.00455    0.00152   -0.00128
 90 Cu   -0.00035   -0.00102    0.04776
 91 Cu    0.00063    0.00243    0.03932
 92 Cu    0.00094    0.00184    0.04032
 93 Cu    0.00077   -0.00051    0.04668
 94 Cu   -0.00887   -0.01714   -0.03333
 95 Cu   -0.00073   -0.01103   -0.02588
 96 Cu   -0.01033   -0.00330   -0.03962
 97 Cu    0.00042   -0.00012    0.00165
 98 Cu    0.00279   -0.00246   -0.00101
 99 Cu    0.00111   -0.00033    0.00349
100 Cu   -0.00001   -0.00206    0.00263
101 Cu    0.00222   -0.00474   -0.00545
102 Cu    0.00133   -0.00314   -0.00553
103 Cu   -0.00018   -0.00491   -0.00374
104 Cu    0.00113    0.00032    0.04614
105 Cu   -0.00018    0.00256    0.03791
106 Cu   -0.01081   -0.00220   -0.03947
107 Cu   -0.00511    0.00628   -0.05373
108 Cu    0.00030    0.00143    0.00138
109 Cu   -0.00242   -0.00083    0.00242
110 Cu   -0.00282   -0.00073   -0.00471
111 Cu    0.00292    0.00301   -0.00567
112 Cu    0.00032    0.00160    0.04205
113 Cu    0.00135    0.00008    0.04490
114 Cu   -0.00411   -0.01543   -0.05739
115 Cu    0.01226   -0.00710   -0.04793
116 Cu    0.00635   -0.00938   -0.03441
117 Cu    0.00120    0.00031   -0.00079
118 Cu    0.00064   -0.00112   -0.00022
119 Cu   -0.00292   -0.00215    0.00010
120 Cu   -0.00163   -0.00257    0.00158
121 Cu   -0.00159    0.00166    0.00617
122 H    -0.00078    0.02123   -0.00098
123 H     0.00406    0.00629   -0.00247
124 H     0.01604    0.01287    0.00510
125 H    -0.02119   -0.00446   -0.00303
126 H    -0.01208   -0.00810    0.00941
127 H     0.00267   -0.01178    0.00553
128 H     0.00839    0.02646    0.01546
129 H    -0.02464    0.02938   -0.01468
130 H     0.01051    0.00471    0.00875
131 H    -0.00543    0.00209   -0.01401
132 H    -0.00162   -0.00902    0.00437
133 H     0.00892   -0.00754    0.00666
134 H     0.01477   -0.00347   -0.04114
135 H     0.00025   -0.01000    0.00355
136 H     0.00296    0.00287    0.00711
137 H    -0.00200   -0.00773   -0.00251
138 H     0.00527   -0.01616    0.00509
139 O    -0.02432    0.01967   -0.00737
140 O     0.03462    0.04712   -0.01914
141 O     0.00895    0.00494   -0.01442
142 O     0.00225   -0.01544   -0.01146
143 O     0.01467   -0.01262    0.01645
144 O    -0.01291    0.00859    0.04737
145 O    -0.03237    0.01075   -0.00617
146 O     0.00186    0.00906   -0.00908

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161484    1.469535   14.188119    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443849    3.691599   14.188422    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730941    1.472944   14.195090    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016693    3.692821   14.195759    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293702    4.422525   16.311313    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014532    2.201843   16.309108    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722591    4.426070   16.280916    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437528    2.196412   16.302452    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729119    5.924145   14.196137    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016419    8.144703   14.196448    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294678    5.917197   14.194019    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581704    8.151113   14.183748    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581186    6.654563   16.261420    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293856    8.877128   16.305970    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009967    6.651928   16.309153    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298371    1.467568   14.193782    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584330    3.699612   14.193744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153769    4.424976   16.278819    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585473    2.198403   16.277169    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161080    5.922303   14.188217    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443645    8.143164   14.189120    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722441    8.878357   16.280132    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436945    6.648394   16.306970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151961    8.875799   16.281533    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308039    1.759597   19.691872    ( 0.0000,  0.0000,  0.0000)
  49 H      7.398047    2.651445   18.547370    ( 0.0000,  0.0000,  0.0000)
  50 H      6.125280    2.369185   20.086572    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052535    4.560290   19.681821    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199704    4.504170   18.580006    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774221    4.007276   19.685120    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387919    4.887778   18.536739    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696217    1.424071   20.058098    ( 0.0000,  0.0000,  0.0000)
  56 H      4.619131    3.146059   20.070107    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357015    6.176531   19.666102    ( 0.0000,  0.0000,  0.0000)
  58 H      7.552840    6.925688   18.585717    ( 0.0000,  0.0000,  0.0000)
  59 H      6.794625    6.870018   20.007399    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054305    9.027343   19.660378    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215606    8.874388   18.588230    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792773    8.469448   19.704954    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360669    9.358573   18.542027    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890113    5.935332   20.288103    ( 0.0000,  0.0000,  0.0000)
  65 H      4.813323    7.510691   20.305619    ( 0.0000,  0.0000,  0.0000)
  66 O      7.509913    2.575551   19.553801    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058747    4.458674   19.581495    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329100    0.405867   19.555862    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128989    2.296118   20.442922    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738705    6.957696   19.572649    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062985    8.954404   19.583433    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330941    4.847850   19.550207    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356774    6.742520   20.647255    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874459    1.472516   14.183903    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155484    3.693935   14.193060    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444248    1.473057   14.195929    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731895    3.690731   14.194565    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009023    4.421023   16.316070    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726554    2.199782   16.316146    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442853    4.426734   16.270412    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153330    2.197072   16.302475    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446376    5.925413   14.194312    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730541    8.145273   14.199163    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009555    5.916704   14.198600    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292323    8.148182   14.190719    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294397    6.651276   16.287732    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006594    8.872796   16.325661    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726815    6.654074   16.317809    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009774    1.463954   14.200106    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293659    3.695505   14.190271    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866787    4.425880   16.295364    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295577    2.197168   16.286355    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875912    5.920496   14.191311    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159341    8.146274   14.184266    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438780    8.880317   16.285472    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156570    6.656062   16.292812    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867005    8.879047   16.266486    ( 0.0000,  0.0000,  0.0000)
 122 H      8.077472    1.725164   19.655074    ( 0.0000,  0.0000,  0.0000)
 123 H     15.016953    2.627098   18.572044    ( 0.0000,  0.0000,  0.0000)
 124 H     13.636125    2.462797   20.130928    ( 0.0000,  0.0000,  0.0000)
 125 H     10.457403    4.565572   19.752756    ( 0.0000,  0.0000,  0.0000)
 126 H     11.675638    4.443829   18.552879    ( 0.0000,  0.0000,  0.0000)
 127 H      8.600240    3.931705   19.848042    ( 0.0000,  0.0000,  0.0000)
 128 H     12.276064    1.549308   20.075273    ( 0.0000,  0.0000,  0.0000)
 129 H     12.102566    3.356444   19.990798    ( 0.0000,  0.0000,  0.0000)
 130 H      8.698190    5.556209   19.836567    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070512    7.074110   18.553420    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836336    6.751228   20.053477    ( 0.0000,  0.0000,  0.0000)
 133 H     10.730886    8.987318   19.651482    ( 0.0000,  0.0000,  0.0000)
 134 H     11.901676    8.906599   18.570968    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536117    8.415770   19.669925    ( 0.0000,  0.0000,  0.0000)
 136 H      9.102787    9.346374   18.527928    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359167    5.825208   20.046441    ( 0.0000,  0.0000,  0.0000)
 138 H     12.326974    7.523387   20.091277    ( 0.0000,  0.0000,  0.0000)
 139 O     15.159906    2.598818   19.575564    ( 0.0000,  0.0000,  0.0000)
 140 O     11.581001    4.454404   19.562340    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070241    0.381615   19.539701    ( 0.0000,  0.0000,  0.0000)
 142 O     12.645121    2.434081   20.432884    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183008    7.009977   19.563116    ( 0.0000,  0.0000,  0.0000)
 144 O     11.752801    8.914578   19.574595    ( 0.0000,  0.0000,  0.0000)
 145 O      9.207199    4.703963   20.070275    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828331    6.669375   20.431465    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:37:14  -4.13   +inf  -537.207780    3             
iter:   2  10:38:11  -4.79  -3.28  -537.200171    3             
iter:   3  10:39:09  -5.36  -3.43  -537.197236    3             
iter:   4  10:40:06  -5.53  -3.59  -537.195665    3             
iter:   5  10:41:03  -5.59  -3.90  -537.194900    3             
iter:   6  10:42:01  -6.23  -3.93  -537.194799    2             
iter:   7  10:42:58  -6.41  -4.01  -537.194758    2             
iter:   8  10:43:56  -6.19  -4.24  -537.194988    2             
iter:   9  10:44:53  -6.85  -4.45  -537.195040    2             
iter:  10  10:45:50  -6.74  -4.36  -537.194799    2             
iter:  11  10:46:48  -7.92  -4.66  -537.194831    2             

Converged after 11 iterations.

Dipole moment: (91.944503, -18.189516, 0.956899) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.582509
Potential:     +923.639362
External:        +0.000000
XC:            -249.559255
Entropy (-ST):   -1.071870
Local:          +21.843506
--------------------------
Free energy:   -537.730766
Extrapolated:  -537.194831

Fermi level: -1.93586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02546    0.35507
  0   592     -2.01060    0.33931
  0   593     -1.91640    0.22576
  0   594     -1.89882    0.20423

  1   591     -2.08100    0.40511
  1   592     -2.01603    0.34517
  1   593     -1.99278    0.31930
  1   594     -1.98144    0.30602


No gap

Forces in eV/Ang:
  0 Cu   -0.00108   -0.00031    0.03490
  1 Cu    0.00096    0.00399    0.04555
  2 Cu    0.00209    0.00015    0.04338
  3 Cu    0.00134    0.00127    0.04463
  4 Cu    0.00413   -0.00792   -0.04686
  5 Cu    0.00708   -0.00796   -0.03822
  6 Cu   -0.00133   -0.00767   -0.02921
  7 Cu   -0.00648   -0.01177   -0.02871
  8 Cu   -0.00111   -0.00273    0.00378
  9 Cu    0.00110   -0.00083    0.00140
 10 Cu    0.00011   -0.00116    0.00808
 11 Cu   -0.00079   -0.00042    0.00143
 12 Cu    0.00245    0.00060   -0.00003
 13 Cu   -0.00365   -0.00298   -0.00147
 14 Cu    0.00046   -0.00198    0.00462
 15 Cu    0.00621   -0.00233   -0.00195
 16 Cu   -0.00123    0.00106    0.04495
 17 Cu   -0.00225    0.00065    0.03619
 18 Cu    0.00254    0.00025    0.03611
 19 Cu    0.00066   -0.00080    0.03952
 20 Cu   -0.01166   -0.01560   -0.04440
 21 Cu   -0.00894   -0.01071   -0.02882
 22 Cu   -0.00361   -0.00147   -0.03292
 23 Cu   -0.00064    0.00070    0.00097
 24 Cu    0.00066    0.00218    0.00531
 25 Cu    0.00169    0.00117    0.00102
 26 Cu    0.00237    0.00025    0.00152
 27 Cu    0.00161   -0.00335   -0.00290
 28 Cu   -0.00419    0.00047   -0.00153
 29 Cu    0.00025    0.00200    0.00072
 30 Cu    0.00083   -0.00028    0.04472
 31 Cu   -0.00073    0.00213    0.03683
 32 Cu   -0.00939    0.00107   -0.05863
 33 Cu   -0.00755   -0.00488   -0.05577
 34 Cu   -0.00086   -0.00164    0.00296
 35 Cu    0.00108    0.00045    0.00431
 36 Cu    0.00023    0.00303   -0.00075
 37 Cu    0.00012    0.00220    0.00219
 38 Cu    0.00113    0.00121    0.04317
 39 Cu    0.00125    0.00210    0.04520
 40 Cu   -0.00850   -0.00379   -0.05352
 41 Cu    0.00441   -0.00851   -0.04081
 42 Cu    0.00614   -0.00706   -0.04045
 43 Cu   -0.00289    0.00201    0.00332
 44 Cu   -0.00257    0.00142    0.00532
 45 Cu    0.00146    0.00204   -0.00268
 46 Cu   -0.00033    0.00129   -0.00185
 47 Cu    0.00531   -0.00172   -0.00340
 48 H    -0.00759    0.03202   -0.00373
 49 H     0.00562    0.00628    0.02306
 50 H    -0.00131   -0.00132   -0.00444
 51 H     0.03644   -0.00475   -0.00358
 52 H    -0.00006   -0.00314    0.02727
 53 H     0.01810    0.01800   -0.00496
 54 H     0.00543    0.00642   -0.01260
 55 H    -0.00725   -0.00652   -0.01024
 56 H    -0.00243   -0.00277   -0.00407
 57 H     0.00144    0.00332    0.00127
 58 H     0.01026    0.00217    0.02345
 59 H     0.01244   -0.00232   -0.00454
 60 H    -0.01748    0.00159    0.00613
 61 H     0.00279    0.00452   -0.00169
 62 H    -0.02560   -0.03545    0.00385
 63 H    -0.00675   -0.00772    0.01035
 64 H     0.00175   -0.00408   -0.00461
 65 H    -0.00097    0.02141   -0.01175
 66 O     0.03308   -0.05915   -0.02985
 67 O    -0.04011    0.01252   -0.02764
 68 O     0.02958    0.05753   -0.01299
 69 O     0.00969    0.02580    0.02242
 70 O    -0.01661   -0.00321   -0.03071
 71 O     0.00874   -0.01782   -0.00795
 72 O    -0.01216   -0.00785    0.01359
 73 O    -0.00907   -0.01846    0.01471
 74 Cu   -0.00030    0.00112    0.04002
 75 Cu    0.00154    0.00262    0.04651
 76 Cu    0.00142    0.00177    0.04338
 77 Cu    0.00004    0.00039    0.04471
 78 Cu   -0.00083   -0.00402   -0.03033
 79 Cu    0.01241   -0.00393   -0.05133
 80 Cu   -0.00402   -0.02101   -0.03743
 81 Cu   -0.00100   -0.01051   -0.02029
 82 Cu    0.00158   -0.00171    0.00230
 83 Cu   -0.00177   -0.00165    0.00345
 84 Cu   -0.00042   -0.00185    0.00096
 85 Cu    0.00271   -0.00067   -0.00064
 86 Cu   -0.00024    0.00374   -0.00186
 87 Cu   -0.00029    0.00366   -0.00061
 88 Cu   -0.00141    0.00347   -0.00264
 89 Cu   -0.00382    0.00312   -0.00387
 90 Cu   -0.00057   -0.00090    0.04728
 91 Cu    0.00034    0.00244    0.03881
 92 Cu    0.00119    0.00199    0.04026
 93 Cu    0.00070   -0.00063    0.04650
 94 Cu   -0.00907   -0.01670   -0.03063
 95 Cu   -0.00127   -0.01049   -0.02349
 96 Cu   -0.01052   -0.00327   -0.03794
 97 Cu    0.00072    0.00242   -0.00024
 98 Cu    0.00215   -0.00040    0.00011
 99 Cu    0.00164    0.00181    0.00364
100 Cu   -0.00173   -0.00163    0.00376
101 Cu    0.00097   -0.00384   -0.00407
102 Cu    0.00248   -0.00241   -0.00797
103 Cu    0.00129   -0.00577   -0.00354
104 Cu    0.00104    0.00018    0.04575
105 Cu   -0.00041    0.00262    0.03756
106 Cu   -0.01169   -0.00207   -0.03684
107 Cu   -0.00486    0.00487   -0.05124
108 Cu    0.00053   -0.00209    0.00082
109 Cu   -0.00223   -0.00059    0.00113
110 Cu   -0.00063   -0.00006   -0.00602
111 Cu    0.00093   -0.00002   -0.00403
112 Cu    0.00071    0.00158    0.04220
113 Cu    0.00178    0.00003    0.04505
114 Cu   -0.00415   -0.01445   -0.05355
115 Cu    0.01219   -0.00714   -0.04430
116 Cu    0.00677   -0.00855   -0.03241
117 Cu   -0.00020    0.00079    0.00436
118 Cu   -0.00092    0.00100    0.00228
119 Cu   -0.00346   -0.00013   -0.00368
120 Cu   -0.00342   -0.00482   -0.00278
121 Cu   -0.00083   -0.00040    0.00338
122 H    -0.02325    0.04689   -0.00067
123 H     0.01134    0.00428    0.00765
124 H    -0.03598    0.03265    0.01857
125 H    -0.02124    0.01072   -0.00559
126 H    -0.01237   -0.00531    0.00113
127 H     0.00088    0.01461    0.00395
128 H    -0.00625    0.01544    0.00919
129 H    -0.01828    0.04385   -0.01455
130 H     0.00421   -0.01534    0.00424
131 H    -0.00634    0.00658   -0.03188
132 H     0.00085   -0.00173    0.00206
133 H     0.02210   -0.00345    0.00163
134 H     0.01646   -0.00103   -0.04824
135 H    -0.01209   -0.02030    0.00244
136 H     0.00489    0.00123   -0.00840
137 H    -0.00296   -0.01320   -0.00378
138 H     0.00150    0.00420   -0.00250
139 O    -0.01144   -0.06004    0.00861
140 O    -0.02134    0.06704   -0.01642
141 O     0.02148    0.02266    0.00374
142 O     0.07960   -0.02142   -0.02066
143 O    -0.00115   -0.02340    0.03571
144 O    -0.02048    0.00687    0.06437
145 O     0.00462   -0.00504   -0.00351
146 O     0.00895   -0.01376    0.01085

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161685    1.470156   14.188276    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444676    3.691894   14.188457    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731860    1.473281   14.196005    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017940    3.693015   14.196145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295013    4.423027   16.313616    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015656    2.201878   16.311124    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723164    4.427038   16.282177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437784    2.196513   16.303164    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730128    5.924835   14.195828    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016999    8.145412   14.197688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295817    5.917585   14.194722    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582256    8.151233   14.184929    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582241    6.655194   16.265290    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294814    8.877226   16.308987    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011016    6.652607   16.311274    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299311    1.467467   14.194972    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585327    3.699816   14.194323    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153937    4.425791   16.278613    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586475    2.198823   16.279014    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161228    5.922881   14.188397    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444282    8.144041   14.189654    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723318    8.878399   16.282380    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437498    6.648864   16.307652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152374    8.875948   16.282971    ( 0.0000,  0.0000,  0.0000)
  48 H      0.313450    1.761966   19.692434    ( 0.0000,  0.0000,  0.0000)
  49 H      7.399211    2.655680   18.546842    ( 0.0000,  0.0000,  0.0000)
  50 H      6.125880    2.374260   20.087941    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051451    4.560075   19.682128    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201512    4.505073   18.584799    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778278    4.008006   19.682407    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391451    4.890625   18.536891    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696619    1.424246   20.062759    ( 0.0000,  0.0000,  0.0000)
  56 H      4.619579    3.150360   20.073224    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356329    6.176262   19.666959    ( 0.0000,  0.0000,  0.0000)
  58 H      7.551936    6.927270   18.589306    ( 0.0000,  0.0000,  0.0000)
  59 H      6.795795    6.867042   20.011272    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053903    9.026413   19.660223    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218926    8.876705   18.592154    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794229    8.469621   19.708338    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360148    9.357931   18.542557    ( 0.0000,  0.0000,  0.0000)
  64 H      4.884687    5.938112   20.291821    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814689    7.514116   20.307355    ( 0.0000,  0.0000,  0.0000)
  66 O      7.510771    2.577887   19.551313    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057873    4.459154   19.583270    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329398    0.404413   19.556176    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126867    2.299278   20.442109    ( 0.0000,  0.0000,  0.0000)
  70 O      7.740544    6.955268   19.576446    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062762    8.957383   19.586759    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335071    4.849467   19.549068    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358970    6.744902   20.645931    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875161    1.472609   14.185110    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155619    3.694344   14.193424    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444112    1.473251   14.196572    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731374    3.691107   14.194964    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009278    4.421873   16.316610    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727027    2.200339   16.317632    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443128    4.427205   16.272004    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153719    2.197495   16.305234    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446051    5.925824   14.195670    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730767    8.145383   14.199954    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009376    5.916989   14.199230    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292612    8.148747   14.191364    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294699    6.651829   16.289335    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007008    8.873251   16.327728    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727090    6.654691   16.319645    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009605    1.464584   14.201081    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293361    3.695606   14.190639    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867312    4.426243   16.297205    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296112    2.197474   16.286671    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876477    5.921078   14.192651    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159637    8.146116   14.185356    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439087    8.880538   16.287208    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157138    6.656656   16.296744    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867910    8.879873   16.269815    ( 0.0000,  0.0000,  0.0000)
 122 H      8.079290    1.731933   19.654157    ( 0.0000,  0.0000,  0.0000)
 123 H     15.022626    2.630898   18.570337    ( 0.0000,  0.0000,  0.0000)
 124 H     13.635783    2.476832   20.133920    ( 0.0000,  0.0000,  0.0000)
 125 H     10.434756    4.562527   19.756400    ( 0.0000,  0.0000,  0.0000)
 126 H     11.664026    4.436249   18.549108    ( 0.0000,  0.0000,  0.0000)
 127 H      8.597909    3.930450   19.845913    ( 0.0000,  0.0000,  0.0000)
 128 H     12.281929    1.565572   20.084738    ( 0.0000,  0.0000,  0.0000)
 129 H     12.089588    3.385099   19.978427    ( 0.0000,  0.0000,  0.0000)
 130 H      8.701669    5.560236   19.837875    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069924    7.075475   18.555301    ( 0.0000,  0.0000,  0.0000)
 132 H     13.834551    6.742137   20.054098    ( 0.0000,  0.0000,  0.0000)
 133 H     10.735529    8.988082   19.657034    ( 0.0000,  0.0000,  0.0000)
 134 H     11.905717    8.906678   18.574560    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539065    8.419098   19.674856    ( 0.0000,  0.0000,  0.0000)
 136 H      9.103161    9.348997   18.531413    ( 0.0000,  0.0000,  0.0000)
 137 H     12.356631    5.815924   20.040512    ( 0.0000,  0.0000,  0.0000)
 138 H     12.325874    7.513084   20.092682    ( 0.0000,  0.0000,  0.0000)
 139 O     15.168640    2.603497   19.574637    ( 0.0000,  0.0000,  0.0000)
 140 O     11.572662    4.452309   19.559515    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070187    0.386371   19.541602    ( 0.0000,  0.0000,  0.0000)
 142 O     12.646659    2.454184   20.431947    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182500    7.010478   19.565155    ( 0.0000,  0.0000,  0.0000)
 144 O     11.757569    8.913694   19.579103    ( 0.0000,  0.0000,  0.0000)
 145 O      9.204524    4.702568   20.071806    ( 0.0000,  0.0000,  0.0000)
 146 O     12.825911    6.659595   20.429908    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:48:24  -3.60   +inf  -537.220003    3             
iter:   2  10:49:21  -4.58  -3.16  -537.205004    3             
iter:   3  10:50:18  -5.01  -3.30  -537.202443    3             
iter:   4  10:51:16  -5.00  -3.38  -537.197994    3             
iter:   5  10:52:13  -5.04  -3.59  -537.195289    3             
iter:   6  10:53:10  -5.75  -3.72  -537.194845    2             
iter:   7  10:54:07  -5.55  -3.83  -537.194824    3             
iter:   8  10:55:05  -5.95  -4.06  -537.195149    2             
iter:   9  10:56:02  -6.07  -4.10  -537.194719    2             
iter:  10  10:57:00  -6.40  -4.28  -537.194569    2             
iter:  11  10:57:57  -7.40  -4.45  -537.194575    2             
iter:  12  10:58:54  -7.03  -4.54  -537.194472    2             
iter:  13  10:59:52  -7.23  -4.53  -537.194463    2             
iter:  14  11:00:49  -7.75  -4.65  -537.194498    2             

Converged after 14 iterations.

Dipole moment: (92.173519, -18.312991, 0.962974) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1233.148664
Potential:     +924.142909
External:        +0.000000
XC:            -249.494552
Entropy (-ST):   -1.072167
Local:          +21.841892
--------------------------
Free energy:   -537.730581
Extrapolated:  -537.194498

Fermi level: -1.93405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02324    0.35464
  0   592     -2.00921    0.33977
  0   593     -1.91539    0.22674
  0   594     -1.89629    0.20336

  1   591     -2.07952    0.40536
  1   592     -2.01385    0.34477
  1   593     -1.99040    0.31863
  1   594     -1.98052    0.30707


No gap

Forces in eV/Ang:
  0 Cu   -0.00078   -0.00030    0.03591
  1 Cu    0.00142    0.00335    0.04642
  2 Cu    0.00175   -0.00009    0.04385
  3 Cu    0.00125    0.00096    0.04555
  4 Cu    0.00523   -0.00811   -0.04367
  5 Cu    0.00865   -0.00732   -0.03541
  6 Cu   -0.00090   -0.00845   -0.02601
  7 Cu   -0.00602   -0.01164   -0.02459
  8 Cu    0.00089   -0.00382    0.00408
  9 Cu    0.00073    0.00094    0.00272
 10 Cu   -0.00114   -0.00053    0.00523
 11 Cu   -0.00323    0.00117    0.00356
 12 Cu   -0.00115    0.00143   -0.01147
 13 Cu   -0.00624    0.00068   -0.01261
 14 Cu    0.00111   -0.00422   -0.01096
 15 Cu    0.00602    0.00055   -0.00872
 16 Cu   -0.00070    0.00091    0.04536
 17 Cu   -0.00163    0.00129    0.03594
 18 Cu    0.00241    0.00037    0.03730
 19 Cu    0.00084   -0.00011    0.04049
 20 Cu   -0.01209   -0.01465   -0.04008
 21 Cu   -0.00812   -0.01050   -0.02592
 22 Cu   -0.00306   -0.00106   -0.02969
 23 Cu   -0.00144   -0.00077    0.00558
 24 Cu    0.00112   -0.00083    0.00240
 25 Cu   -0.00091    0.00132    0.00394
 26 Cu    0.00195    0.00019    0.00339
 27 Cu    0.00105   -0.00343   -0.01877
 28 Cu   -0.00310   -0.00005   -0.01305
 29 Cu   -0.00014   -0.00163   -0.01102
 30 Cu    0.00129   -0.00008    0.04505
 31 Cu   -0.00007    0.00153    0.03649
 32 Cu   -0.00929    0.00110   -0.05528
 33 Cu   -0.00654   -0.00417   -0.05408
 34 Cu   -0.00217   -0.00017   -0.00021
 35 Cu   -0.00226    0.00071    0.00301
 36 Cu    0.00140   -0.00116   -0.00649
 37 Cu   -0.00005    0.00192   -0.00989
 38 Cu    0.00048    0.00151    0.04351
 39 Cu    0.00095    0.00244    0.04614
 40 Cu   -0.00700   -0.00292   -0.05158
 41 Cu    0.00540   -0.00704   -0.03789
 42 Cu    0.00707   -0.00638   -0.03849
 43 Cu   -0.00009    0.00140    0.00311
 44 Cu   -0.00222   -0.00052    0.00433
 45 Cu   -0.00012    0.00338   -0.01407
 46 Cu    0.00049    0.00002   -0.01079
 47 Cu    0.00340    0.00044   -0.01213
 48 H    -0.02183    0.05286   -0.01418
 49 H    -0.00405    0.00330   -0.04982
 50 H    -0.06769   -0.02407    0.00833
 51 H     0.02201   -0.00218   -0.00459
 52 H     0.01019    0.00155   -0.05886
 53 H     0.01466    0.00803   -0.00028
 54 H     0.00910    0.01238   -0.05234
 55 H    -0.03181   -0.00073   -0.03923
 56 H    -0.04780    0.00944   -0.03704
 57 H     0.00080    0.02291   -0.00377
 58 H     0.02435   -0.00089    0.03465
 59 H     0.02014    0.00159   -0.00864
 60 H    -0.03567    0.01165    0.01383
 61 H     0.00211    0.00568   -0.00378
 62 H    -0.05680   -0.07608   -0.00249
 63 H    -0.01337   -0.01919    0.00770
 64 H     0.04285    0.03263    0.00835
 65 H     0.00705    0.02316   -0.01106
 66 O    -0.00880    0.04690    0.06281
 67 O    -0.02068    0.02291    0.06479
 68 O     0.07278    0.10434   -0.00185
 69 O     0.15839    0.01193    0.06658
 70 O    -0.01463   -0.00445   -0.04633
 71 O     0.03262   -0.03452   -0.01783
 72 O    -0.02426   -0.01004    0.05406
 73 O    -0.07195   -0.06543    0.00557
 74 Cu   -0.00044    0.00096    0.03845
 75 Cu    0.00098    0.00272    0.04496
 76 Cu    0.00166    0.00195    0.04248
 77 Cu    0.00028    0.00026    0.04339
 78 Cu   -0.00129   -0.00422   -0.03038
 79 Cu    0.01184   -0.00426   -0.04972
 80 Cu   -0.00419   -0.02092   -0.03678
 81 Cu   -0.00101   -0.01031   -0.01882
 82 Cu    0.00017   -0.00246    0.00082
 83 Cu   -0.00166   -0.00319    0.00440
 84 Cu    0.00057   -0.00197    0.00454
 85 Cu    0.00420   -0.00128    0.00067
 86 Cu   -0.00039   -0.00063   -0.00582
 87 Cu   -0.00088    0.00234   -0.00795
 88 Cu   -0.00103    0.00143   -0.00841
 89 Cu    0.00090    0.00394   -0.01225
 90 Cu   -0.00140   -0.00060    0.04620
 91 Cu   -0.00041    0.00248    0.03848
 92 Cu    0.00133    0.00205    0.03873
 93 Cu    0.00038   -0.00077    0.04506
 94 Cu   -0.00841   -0.01647   -0.02976
 95 Cu   -0.00207   -0.00973   -0.02253
 96 Cu   -0.00999   -0.00279   -0.03692
 97 Cu    0.00208    0.00211   -0.00188
 98 Cu    0.00163    0.00167    0.00200
 99 Cu    0.00331    0.00239    0.00337
100 Cu   -0.00110   -0.00172    0.00384
101 Cu    0.00013   -0.00250   -0.01110
102 Cu    0.00102   -0.00089   -0.01560
103 Cu    0.00138   -0.00386   -0.00858
104 Cu    0.00045   -0.00021    0.04485
105 Cu   -0.00109    0.00255    0.03723
106 Cu   -0.01131   -0.00161   -0.03495
107 Cu   -0.00496    0.00393   -0.04995
108 Cu    0.00072   -0.00447    0.00060
109 Cu    0.00131    0.00111    0.00002
110 Cu    0.00165    0.00125   -0.01158
111 Cu   -0.00088    0.00030   -0.00803
112 Cu    0.00162    0.00143    0.04140
113 Cu    0.00232    0.00018    0.04368
114 Cu   -0.00445   -0.01415   -0.05059
115 Cu    0.01194   -0.00707   -0.04268
116 Cu    0.00658   -0.00772   -0.03037
117 Cu   -0.00263   -0.00010    0.00416
118 Cu   -0.00229    0.00289    0.00471
119 Cu   -0.00041    0.00186   -0.01028
120 Cu   -0.00364   -0.00438   -0.01441
121 Cu   -0.00086   -0.00420   -0.01146
122 H     0.02071   -0.04560    0.00528
123 H     0.02400   -0.00488    0.06129
124 H    -0.02930    0.04084    0.01229
125 H    -0.02499    0.02563   -0.00268
126 H    -0.00621    0.00419   -0.00032
127 H    -0.01822    0.00876   -0.00407
128 H     0.00109    0.03091    0.01384
129 H    -0.00011    0.03982    0.00058
130 H    -0.01507   -0.02686   -0.00701
131 H    -0.00567    0.00693   -0.02171
132 H    -0.00321    0.02187   -0.00103
133 H     0.06923   -0.00199   -0.01421
134 H     0.00580    0.00193   -0.00122
135 H    -0.00761    0.00384   -0.01002
136 H     0.00920   -0.00182   -0.06401
137 H     0.01103    0.02195    0.01691
138 H    -0.01156    0.06315   -0.02306
139 O    -0.00610   -0.05719   -0.03100
140 O    -0.05730    0.08535   -0.03503
141 O     0.01206   -0.01680    0.07493
142 O     0.03363   -0.08063   -0.00416
143 O     0.00164   -0.06154    0.02720
144 O    -0.06477    0.00614    0.02879
145 O     0.06102    0.00558    0.00521
146 O     0.02631   -0.11585    0.01243

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161563    1.469779   14.188181    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444173    3.691715   14.188435    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731301    1.473077   14.195449    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017182    3.692897   14.195911    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294216    4.422722   16.312216    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014973    2.201857   16.309899    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722815    4.426450   16.281411    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437628    2.196452   16.302731    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729515    5.924416   14.196016    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016646    8.144981   14.196934    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295125    5.917349   14.194295    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581921    8.151160   14.184212    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581600    6.654811   16.262938    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294232    8.877166   16.307154    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010378    6.652194   16.309985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298740    1.467528   14.194249    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584721    3.699692   14.193971    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153835    4.425296   16.278738    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585866    2.198568   16.277893    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161138    5.922530   14.188288    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443895    8.143508   14.189329    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722785    8.878374   16.281014    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437162    6.648578   16.307238    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152123    8.875858   16.282097    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310162    1.760527   19.692092    ( 0.0000,  0.0000,  0.0000)
  49 H      7.398503    2.653107   18.547163    ( 0.0000,  0.0000,  0.0000)
  50 H      6.125515    2.371176   20.087109    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052110    4.560205   19.681942    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200414    4.504524   18.581886    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775813    4.007562   19.684056    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389305    4.888895   18.536798    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696375    1.424140   20.059927    ( 0.0000,  0.0000,  0.0000)
  56 H      4.619307    3.147747   20.071330    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356746    6.176425   19.666438    ( 0.0000,  0.0000,  0.0000)
  58 H      7.552485    6.926308   18.587125    ( 0.0000,  0.0000,  0.0000)
  59 H      6.795084    6.868850   20.008918    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054147    9.026978   19.660317    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216909    8.875297   18.589769    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793344    8.469516   19.706282    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360465    9.358321   18.542235    ( 0.0000,  0.0000,  0.0000)
  64 H      4.887984    5.936423   20.289562    ( 0.0000,  0.0000,  0.0000)
  65 H      4.813859    7.512035   20.306300    ( 0.0000,  0.0000,  0.0000)
  66 O      7.510250    2.576467   19.552825    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058404    4.458863   19.582191    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329217    0.405296   19.555986    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128157    2.297358   20.442603    ( 0.0000,  0.0000,  0.0000)
  70 O      7.739427    6.956744   19.574139    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062897    8.955573   19.584738    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332562    4.848485   19.549760    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357636    6.743455   20.646736    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.874735    1.472552   14.184377    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155537    3.694096   14.193203    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444195    1.473133   14.196181    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731691    3.690878   14.194722    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009123    4.421357   16.316282    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.726739    2.200000   16.316729    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442961    4.426919   16.271037    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153483    2.197238   16.303557    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446249    5.925574   14.194845    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730630    8.145316   14.199473    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009485    5.916816   14.198847    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292436    8.148404   14.190972    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294515    6.651493   16.288361    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006757    8.872974   16.326472    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.726923    6.654316   16.318529    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009708    1.464201   14.200489    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293542    3.695544   14.190416    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.866993    4.426023   16.296086    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295787    2.197288   16.286479    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876134    5.920724   14.191837    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159457    8.146212   14.184693    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438900    8.880404   16.286153    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156793    6.656295   16.294355    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867360    8.879371   16.267792    ( 0.0000,  0.0000,  0.0000)
 122 H      8.078185    1.727820   19.654714    ( 0.0000,  0.0000,  0.0000)
 123 H     15.019179    2.628589   18.571375    ( 0.0000,  0.0000,  0.0000)
 124 H     13.635991    2.468304   20.132102    ( 0.0000,  0.0000,  0.0000)
 125 H     10.448517    4.564377   19.754186    ( 0.0000,  0.0000,  0.0000)
 126 H     11.671081    4.440854   18.551399    ( 0.0000,  0.0000,  0.0000)
 127 H      8.599326    3.931212   19.847207    ( 0.0000,  0.0000,  0.0000)
 128 H     12.278365    1.555690   20.078987    ( 0.0000,  0.0000,  0.0000)
 129 H     12.097474    3.367688   19.985944    ( 0.0000,  0.0000,  0.0000)
 130 H      8.699555    5.557789   19.837081    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070281    7.074645   18.554158    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835636    6.747661   20.053720    ( 0.0000,  0.0000,  0.0000)
 133 H     10.732708    8.987618   19.653661    ( 0.0000,  0.0000,  0.0000)
 134 H     11.903262    8.906630   18.572378    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537274    8.417076   19.671860    ( 0.0000,  0.0000,  0.0000)
 136 H      9.102934    9.347403   18.529295    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358172    5.821565   20.044114    ( 0.0000,  0.0000,  0.0000)
 138 H     12.326542    7.519344   20.091828    ( 0.0000,  0.0000,  0.0000)
 139 O     15.163333    2.600654   19.575201    ( 0.0000,  0.0000,  0.0000)
 140 O     11.577729    4.453582   19.561232    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070220    0.383482   19.540447    ( 0.0000,  0.0000,  0.0000)
 142 O     12.645725    2.441969   20.432516    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182808    7.010173   19.563916    ( 0.0000,  0.0000,  0.0000)
 144 O     11.754672    8.914231   19.576364    ( 0.0000,  0.0000,  0.0000)
 145 O      9.206149    4.703416   20.070876    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827381    6.665537   20.430854    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:02:25  -4.03   +inf  -537.204572    3             
iter:   2  11:03:22  -5.16  -3.41  -537.198926    3             
iter:   3  11:04:20  -5.34  -3.58  -537.197436    3             
iter:   4  11:05:17  -5.41  -3.63  -537.196566    3             
iter:   5  11:06:14  -5.45  -3.76  -537.195739    3             
iter:   6  11:07:12  -6.12  -3.98  -537.195486    2             
iter:   7  11:08:09  -5.81  -4.08  -537.195334    2             
iter:   8  11:09:07  -6.60  -4.23  -537.195285    2             
iter:   9  11:10:04  -6.11  -4.27  -537.195226    2             
iter:  10  11:11:02  -7.53  -4.58  -537.195173    2             

Converged after 10 iterations.

Dipole moment: (92.041138, -18.238303, 0.960734) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1233.086515
Potential:     +924.104434
External:        +0.000000
XC:            -249.509418
Entropy (-ST):   -1.072058
Local:          +21.832355
--------------------------
Free energy:   -537.731202
Extrapolated:  -537.195173

Fermi level: -1.93494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02432    0.35483
  0   592     -2.00986    0.33951
  0   593     -1.91591    0.22629
  0   594     -1.89761    0.20387

  1   591     -2.08022    0.40521
  1   592     -2.01491    0.34496
  1   593     -1.99157    0.31896
  1   594     -1.98100    0.30657


No gap

Forces in eV/Ang:
  0 Cu   -0.00043   -0.00035    0.03504
  1 Cu    0.00187    0.00345    0.04519
  2 Cu    0.00189   -0.00008    0.04368
  3 Cu    0.00148    0.00102    0.04504
  4 Cu    0.00443   -0.00797   -0.04514
  5 Cu    0.00781   -0.00782   -0.03677
  6 Cu   -0.00116   -0.00801   -0.02806
  7 Cu   -0.00653   -0.01173   -0.02714
  8 Cu    0.00039   -0.00244    0.00270
  9 Cu    0.00130    0.00005    0.00102
 10 Cu   -0.00035   -0.00048    0.00581
 11 Cu   -0.00157    0.00040    0.00162
 12 Cu    0.00050    0.00248   -0.00835
 13 Cu   -0.00472   -0.00197   -0.00971
 14 Cu    0.00091   -0.00196   -0.00687
 15 Cu    0.00488   -0.00125   -0.00742
 16 Cu   -0.00022    0.00085    0.04383
 17 Cu   -0.00141    0.00108    0.03432
 18 Cu    0.00279    0.00035    0.03634
 19 Cu    0.00124   -0.00024    0.03914
 20 Cu   -0.01206   -0.01514   -0.04318
 21 Cu   -0.00899   -0.01058   -0.02740
 22 Cu   -0.00337   -0.00145   -0.03204
 23 Cu   -0.00093    0.00019    0.00182
 24 Cu    0.00051    0.00113    0.00363
 25 Cu    0.00050    0.00081    0.00202
 26 Cu    0.00184    0.00041    0.00210
 27 Cu    0.00135   -0.00171   -0.01258
 28 Cu   -0.00308   -0.00123   -0.00760
 29 Cu    0.00141    0.00088   -0.00682
 30 Cu    0.00165   -0.00008    0.04361
 31 Cu    0.00011    0.00175    0.03502
 32 Cu   -0.00950    0.00123   -0.05841
 33 Cu   -0.00681   -0.00469   -0.05496
 34 Cu   -0.00131   -0.00055    0.00151
 35 Cu   -0.00004    0.00052    0.00388
 36 Cu    0.00001    0.00052   -0.00606
 37 Cu    0.00012    0.00082   -0.00616
 38 Cu    0.00050    0.00145    0.04328
 39 Cu    0.00120    0.00231    0.04562
 40 Cu   -0.00754   -0.00347   -0.05263
 41 Cu    0.00458   -0.00788   -0.03939
 42 Cu    0.00674   -0.00660   -0.03926
 43 Cu   -0.00078    0.00160    0.00225
 44 Cu   -0.00190    0.00081    0.00366
 45 Cu    0.00148    0.00249   -0.01152
 46 Cu    0.00035    0.00069   -0.00856
 47 Cu    0.00288    0.00021   -0.00731
 48 H    -0.01497    0.04119   -0.00886
 49 H     0.00311    0.00311   -0.00463
 50 H    -0.02857   -0.01335    0.00146
 51 H     0.03002   -0.00388   -0.00422
 52 H     0.00311   -0.00276   -0.00881
 53 H     0.01285    0.01036   -0.00150
 54 H     0.00488    0.00612   -0.02817
 55 H    -0.01809   -0.00510   -0.02533
 56 H    -0.02094   -0.00090   -0.01922
 57 H     0.00216    0.01205   -0.00162
 58 H     0.01836   -0.00237    0.02562
 59 H     0.01698    0.00078   -0.00774
 60 H    -0.02509    0.00668    0.01023
 61 H     0.00076    0.00327   -0.00532
 62 H    -0.03793   -0.05201   -0.00221
 63 H    -0.00901   -0.01324    0.00819
 64 H     0.02239    0.00628   -0.00254
 65 H     0.00105    0.02042   -0.01155
 66 O     0.02884   -0.01292    0.00710
 67 O    -0.02589    0.01665    0.00522
 68 O     0.04590    0.06973   -0.00294
 69 O     0.06478    0.02170    0.04751
 70 O    -0.01374   -0.00839   -0.03355
 71 O     0.02241   -0.02101   -0.01326
 72 O    -0.01025   -0.01437    0.02762
 73 O    -0.03838   -0.03042    0.01678
 74 Cu   -0.00089    0.00106    0.03761
 75 Cu    0.00050    0.00289    0.04461
 76 Cu    0.00164    0.00194    0.04106
 77 Cu    0.00001    0.00044    0.04221
 78 Cu   -0.00131   -0.00376   -0.03155
 79 Cu    0.01201   -0.00377   -0.05220
 80 Cu   -0.00403   -0.02073   -0.03803
 81 Cu   -0.00111   -0.01030   -0.02111
 82 Cu    0.00090   -0.00104    0.00182
 83 Cu   -0.00194   -0.00212    0.00361
 84 Cu   -0.00039   -0.00093    0.00200
 85 Cu    0.00289   -0.00074   -0.00045
 86 Cu    0.00017   -0.00035   -0.00432
 87 Cu    0.00097    0.00066   -0.00378
 88 Cu    0.00019    0.00118   -0.00564
 89 Cu    0.00102    0.00021   -0.00739
 90 Cu   -0.00171   -0.00073    0.04604
 91 Cu   -0.00045    0.00225    0.03837
 92 Cu    0.00088    0.00195    0.03778
 93 Cu   -0.00011   -0.00097    0.04457
 94 Cu   -0.00834   -0.01685   -0.03143
 95 Cu   -0.00167   -0.01037   -0.02443
 96 Cu   -0.01002   -0.00287   -0.03802
 97 Cu    0.00089    0.00155   -0.00067
 98 Cu    0.00204    0.00045    0.00000
 99 Cu    0.00277    0.00161    0.00269
100 Cu   -0.00032   -0.00131    0.00255
101 Cu    0.00021   -0.00229   -0.00892
102 Cu   -0.00010    0.00085   -0.00774
103 Cu    0.00090   -0.00216   -0.00479
104 Cu    0.00009   -0.00004    0.04471
105 Cu   -0.00125    0.00274    0.03714
106 Cu   -0.01089   -0.00193   -0.03657
107 Cu   -0.00476    0.00465   -0.05162
108 Cu    0.00123   -0.00210    0.00045
109 Cu   -0.00012   -0.00003    0.00001
110 Cu    0.00014    0.00238   -0.00975
111 Cu   -0.00170   -0.00015   -0.00610
112 Cu    0.00154    0.00140    0.03981
113 Cu    0.00196   -0.00003    0.04241
114 Cu   -0.00444   -0.01438   -0.05360
115 Cu    0.01199   -0.00725   -0.04518
116 Cu    0.00671   -0.00854   -0.03261
117 Cu   -0.00125   -0.00033    0.00434
118 Cu   -0.00161    0.00163    0.00302
119 Cu   -0.00057    0.00176   -0.00729
120 Cu   -0.00320   -0.00154   -0.00790
121 Cu    0.00112   -0.00279   -0.00360
122 H    -0.00588    0.00606    0.00297
123 H     0.01473   -0.00061    0.02900
124 H    -0.03946    0.02553    0.01694
125 H    -0.01739    0.01662   -0.00346
126 H     0.00196    0.00181    0.00127
127 H    -0.00445    0.00956    0.00162
128 H    -0.00604    0.01233    0.00656
129 H    -0.00828    0.03408   -0.00561
130 H    -0.00557   -0.02027   -0.00232
131 H    -0.00576    0.00566   -0.02942
132 H     0.00084    0.01363   -0.00029
133 H     0.03884   -0.00576   -0.00954
134 H     0.00816   -0.00204   -0.03253
135 H    -0.01360   -0.01289   -0.00584
136 H     0.00488   -0.00172   -0.03211
137 H     0.00558    0.00755    0.00957
138 H    -0.00309    0.03538   -0.01283
139 O     0.00666   -0.03974   -0.00426
140 O    -0.00361    0.02172   -0.01157
141 O     0.01486    0.00932    0.03280
142 O     0.06606   -0.06382    0.00372
143 O     0.00127   -0.03746    0.03141
144 O    -0.03793    0.00162    0.05201
145 O     0.04967    0.00005   -0.01073
146 O     0.01653   -0.04737    0.00410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161344    1.469780   14.188026    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444257    3.691684   14.187511    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731444    1.473128   14.195147    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017595    3.693093   14.194941    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294857    4.423144   16.311171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014775    2.201268   16.308126    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722757    4.426594   16.279514    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437696    2.195961   16.301306    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729526    5.924789   14.195027    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016824    8.145351   14.196582    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295546    5.917595   14.193616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582492    8.151242   14.183609    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582062    6.654965   16.261952    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293999    8.876999   16.305748    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010541    6.652789   16.308615    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299270    1.467583   14.193704    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585500    3.700069   14.194202    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153615    4.425329   16.277376    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586457    2.198604   16.277008    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160870    5.922703   14.187993    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443648    8.143854   14.189089    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722862    8.878537   16.279481    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437047    6.649023   16.305799    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152182    8.876013   16.281767    ( 0.0000,  0.0000,  0.0000)
  48 H      0.312819    1.762636   19.692827    ( 0.0000,  0.0000,  0.0000)
  49 H      7.401823    2.654998   18.547250    ( 0.0000,  0.0000,  0.0000)
  50 H      6.123792    2.371852   20.088156    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052025    4.558967   19.680735    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200487    4.503123   18.581454    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777656    4.008687   19.682865    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390345    4.890011   18.535322    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695886    1.424210   20.060422    ( 0.0000,  0.0000,  0.0000)
  56 H      4.618997    3.149380   20.070550    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356837    6.176733   19.666412    ( 0.0000,  0.0000,  0.0000)
  58 H      7.554314    6.925721   18.586717    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797057    6.867633   20.008006    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052653    9.026786   19.660835    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216599    8.877369   18.588872    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792254    8.468558   19.706883    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359100    9.357491   18.542997    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888383    5.937294   20.289377    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815107    7.512564   20.304966    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511952    2.578126   19.552790    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058908    4.458593   19.582021    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329626    0.405010   19.556444    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128532    2.297557   20.442946    ( 0.0000,  0.0000,  0.0000)
  70 O      7.740921    6.953650   19.572561    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063017    8.955272   19.585312    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333974    4.848064   19.549500    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355076    6.743645   20.646554    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875314    1.472637   14.184128    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155470    3.694173   14.193384    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444081    1.473199   14.195962    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731717    3.690772   14.194255    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009314    4.421347   16.315475    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727289    2.200135   16.316551    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443374    4.427227   16.270456    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153727    2.197157   16.303489    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446330    5.925823   14.194722    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730798    8.145295   14.199251    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009533    5.916839   14.198887    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292285    8.148444   14.190974    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294599    6.651664   16.287781    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006970    8.873422   16.326656    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727314    6.654582   16.318331    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009709    1.464229   14.200652    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293224    3.695240   14.190179    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867293    4.426320   16.296267    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295729    2.197048   16.285810    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876616    5.920771   14.192247    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159613    8.146211   14.184506    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439271    8.880733   16.285414    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156993    6.656546   16.293984    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867928    8.879487   16.267453    ( 0.0000,  0.0000,  0.0000)
 122 H      8.080767    1.729193   19.655236    ( 0.0000,  0.0000,  0.0000)
 123 H     15.022777    2.630596   18.573232    ( 0.0000,  0.0000,  0.0000)
 124 H     13.633755    2.472655   20.135110    ( 0.0000,  0.0000,  0.0000)
 125 H     10.441747    4.565177   19.753895    ( 0.0000,  0.0000,  0.0000)
 126 H     11.670809    4.438497   18.550585    ( 0.0000,  0.0000,  0.0000)
 127 H      8.601554    3.929378   19.847870    ( 0.0000,  0.0000,  0.0000)
 128 H     12.278875    1.560020   20.082518    ( 0.0000,  0.0000,  0.0000)
 129 H     12.092134    3.377841   19.982750    ( 0.0000,  0.0000,  0.0000)
 130 H      8.702678    5.556801   19.838133    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069421    7.075581   18.552501    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835389    6.746137   20.055043    ( 0.0000,  0.0000,  0.0000)
 133 H     10.736541    8.985612   19.654832    ( 0.0000,  0.0000,  0.0000)
 134 H     11.905508    8.905728   18.572217    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536840    8.415800   19.671716    ( 0.0000,  0.0000,  0.0000)
 136 H      9.104152    9.348021   18.529483    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358280    5.819177   20.043663    ( 0.0000,  0.0000,  0.0000)
 138 H     12.326274    7.518627   20.091695    ( 0.0000,  0.0000,  0.0000)
 139 O     15.166631    2.601672   19.575677    ( 0.0000,  0.0000,  0.0000)
 140 O     11.576816    4.452899   19.560136    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070786    0.384222   19.542355    ( 0.0000,  0.0000,  0.0000)
 142 O     12.646609    2.445119   20.433300    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183292    7.008272   19.566976    ( 0.0000,  0.0000,  0.0000)
 144 O     11.753455    8.913579   19.578633    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210014    4.702062   20.071070    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828922    6.663518   20.430900    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:12:37  -4.27   +inf  -537.202014    3             
iter:   2  11:13:34  -5.39  -3.45  -537.198090    3             
iter:   3  11:14:32  -5.34  -3.63  -537.196667    3             
iter:   4  11:15:29  -5.55  -3.74  -537.197125    3             
iter:   5  11:16:26  -5.58  -3.68  -537.196004    3             
iter:   6  11:17:24  -6.25  -4.01  -537.195780    2             
iter:   7  11:18:21  -5.93  -4.12  -537.195543    3             
iter:   8  11:19:18  -6.80  -4.28  -537.195483    2             
iter:   9  11:20:15  -6.47  -4.29  -537.195479    2             
iter:  10  11:21:13  -7.40  -4.68  -537.195464    2             

Converged after 10 iterations.

Dipole moment: (92.188875, -18.170071, 0.957133) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.740840
Potential:     +923.797220
External:        +0.000000
XC:            -249.565014
Entropy (-ST):   -1.072089
Local:          +21.849216
--------------------------
Free energy:   -537.731508
Extrapolated:  -537.195464

Fermi level: -1.93636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02589    0.35500
  0   592     -2.01107    0.33928
  0   593     -1.91717    0.22608
  0   594     -1.89935    0.20426

  1   591     -2.08146    0.40508
  1   592     -2.01650    0.34514
  1   593     -1.99340    0.31944
  1   594     -1.98229    0.30643


No gap

Forces in eV/Ang:
  0 Cu   -0.00052   -0.00027    0.03454
  1 Cu    0.00152    0.00355    0.04471
  2 Cu    0.00218   -0.00004    0.04318
  3 Cu    0.00171    0.00104    0.04454
  4 Cu    0.00468   -0.00862   -0.04886
  5 Cu    0.00773   -0.00771   -0.03834
  6 Cu    0.00005   -0.00790   -0.03031
  7 Cu   -0.00668   -0.01142   -0.02961
  8 Cu    0.00071   -0.00285    0.00125
  9 Cu   -0.00042    0.00093    0.00386
 10 Cu   -0.00145    0.00041    0.00125
 11 Cu   -0.00178    0.00030    0.00566
 12 Cu   -0.00232   -0.00069   -0.00150
 13 Cu   -0.00103    0.00732   -0.00158
 14 Cu    0.00311   -0.00337   -0.00015
 15 Cu    0.00446    0.00583   -0.00334
 16 Cu   -0.00083    0.00081    0.04363
 17 Cu   -0.00199    0.00104    0.03425
 18 Cu    0.00277    0.00030    0.03565
 19 Cu    0.00087   -0.00029    0.03863
 20 Cu   -0.01236   -0.01460   -0.04588
 21 Cu   -0.00878   -0.01022   -0.03164
 22 Cu   -0.00241   -0.00167   -0.03321
 23 Cu   -0.00120   -0.00082    0.00487
 24 Cu    0.00020   -0.00119   -0.00060
 25 Cu   -0.00145    0.00031    0.00324
 26 Cu    0.00064    0.00098    0.00335
 27 Cu   -0.00030   -0.00523   -0.00906
 28 Cu    0.00192    0.00087   -0.00291
 29 Cu    0.00139   -0.00667   -0.00341
 30 Cu    0.00117   -0.00011    0.04325
 31 Cu   -0.00028    0.00171    0.03504
 32 Cu   -0.00905    0.00171   -0.06079
 33 Cu   -0.00744   -0.00485   -0.05689
 34 Cu   -0.00137    0.00103    0.00113
 35 Cu   -0.00377   -0.00159    0.00085
 36 Cu    0.00456   -0.00234   -0.00259
 37 Cu   -0.00258    0.00445   -0.00052
 38 Cu    0.00102    0.00142    0.04298
 39 Cu    0.00141    0.00229    0.04506
 40 Cu   -0.00786   -0.00327   -0.05383
 41 Cu    0.00422   -0.00669   -0.04196
 42 Cu    0.00571   -0.00616   -0.04235
 43 Cu   -0.00034    0.00036    0.00034
 44 Cu   -0.00218   -0.00074    0.00081
 45 Cu    0.00064    0.00153   -0.00272
 46 Cu    0.00367   -0.00455   -0.00679
 47 Cu    0.00423    0.00085   -0.01066
 48 H     0.00031    0.01677   -0.00361
 49 H     0.00115    0.00506   -0.01178
 50 H    -0.00110   -0.01585   -0.01059
 51 H     0.03444   -0.00436    0.00050
 52 H     0.00771   -0.00352   -0.00295
 53 H    -0.01338   -0.03682    0.00669
 54 H     0.00388    0.00652    0.01650
 55 H    -0.01085   -0.00330   -0.02156
 56 H    -0.00814   -0.01916   -0.00682
 57 H     0.03835   -0.03986    0.00815
 58 H     0.00790   -0.00533   -0.02470
 59 H     0.01238   -0.00206   -0.00785
 60 H     0.02250    0.00127    0.00624
 61 H    -0.00585    0.00888    0.03833
 62 H    -0.01242   -0.01531   -0.00065
 63 H    -0.00707   -0.01073   -0.00011
 64 H    -0.02287   -0.04060   -0.02826
 65 H    -0.03648    0.05555   -0.03298
 66 O     0.03649   -0.02752    0.01795
 67 O    -0.03450    0.00961   -0.00222
 68 O     0.02114    0.01782    0.00692
 69 O     0.00815    0.04583    0.03422
 70 O    -0.00585    0.00688    0.03149
 71 O    -0.02782   -0.00996   -0.06118
 72 O     0.02925    0.04607   -0.03320
 73 O     0.07531   -0.01595    0.06170
 74 Cu   -0.00077    0.00113    0.03802
 75 Cu    0.00076    0.00275    0.04478
 76 Cu    0.00130    0.00198    0.04127
 77 Cu   -0.00020    0.00037    0.04266
 78 Cu   -0.00158   -0.00391   -0.03209
 79 Cu    0.01248   -0.00406   -0.05375
 80 Cu   -0.00395   -0.02138   -0.03912
 81 Cu   -0.00067   -0.01029   -0.02079
 82 Cu   -0.00110   -0.00166    0.00179
 83 Cu    0.00118   -0.00224    0.00275
 84 Cu    0.00226   -0.00075    0.00231
 85 Cu    0.00164   -0.00008    0.00172
 86 Cu   -0.00212   -0.00058   -0.00517
 87 Cu   -0.00480    0.00633   -0.00463
 88 Cu   -0.00429    0.00063   -0.00439
 89 Cu   -0.00072    0.00865   -0.00750
 90 Cu   -0.00124   -0.00067    0.04607
 91 Cu   -0.00003    0.00240    0.03837
 92 Cu    0.00087    0.00188    0.03820
 93 Cu    0.00038   -0.00082    0.04482
 94 Cu   -0.00812   -0.01697   -0.03152
 95 Cu   -0.00118   -0.00991   -0.02468
 96 Cu   -0.01024   -0.00296   -0.03862
 97 Cu    0.00273    0.00024   -0.00125
 98 Cu    0.00214    0.00113   -0.00022
 99 Cu    0.00191    0.00152    0.00002
100 Cu   -0.00075   -0.00119    0.00037
101 Cu    0.00063   -0.00364   -0.00012
102 Cu    0.00059   -0.00230   -0.01280
103 Cu   -0.00318   -0.00731   -0.00667
104 Cu    0.00060   -0.00008    0.04474
105 Cu   -0.00079    0.00259    0.03687
106 Cu   -0.01140   -0.00214   -0.03671
107 Cu   -0.00490    0.00478   -0.05245
108 Cu   -0.00055   -0.00415   -0.00240
109 Cu    0.00187    0.00218   -0.00077
110 Cu    0.00141    0.00008   -0.00792
111 Cu    0.00281    0.00436   -0.00832
112 Cu    0.00115    0.00126    0.04032
113 Cu    0.00177    0.00002    0.04288
114 Cu   -0.00376   -0.01510   -0.05502
115 Cu    0.01247   -0.00705   -0.04594
116 Cu    0.00669   -0.00854   -0.03261
117 Cu   -0.00164   -0.00030   -0.00076
118 Cu   -0.00042    0.00219    0.00205
119 Cu   -0.00238    0.00047   -0.00093
120 Cu   -0.00339   -0.00796   -0.00566
121 Cu   -0.00387   -0.00224    0.00252
122 H    -0.01831    0.01949   -0.00015
123 H     0.01131   -0.00142   -0.00216
124 H     0.02504    0.02160   -0.00523
125 H    -0.02550    0.01086   -0.00113
126 H    -0.00169   -0.00168   -0.01350
127 H     0.01345    0.01982    0.00464
128 H     0.00032   -0.00391    0.00165
129 H     0.00303    0.03552   -0.00081
130 H     0.00281   -0.01894   -0.00537
131 H     0.01392   -0.00827    0.12853
132 H     0.03449    0.00570   -0.01206
133 H    -0.10530    0.00638    0.00230
134 H    -0.01022    0.00256    0.06860
135 H     0.02295    0.04836   -0.00854
136 H     0.00669   -0.00271    0.02991
137 H     0.02853    0.03036    0.01725
138 H     0.02243   -0.00277    0.00631
139 O    -0.02314   -0.02334    0.02425
140 O    -0.02190    0.05856   -0.00424
141 O    -0.04553   -0.05930   -0.03425
142 O    -0.04142    0.01449    0.00033
143 O    -0.04936    0.05059   -0.16921
144 O     0.16462   -0.01879   -0.07295
145 O    -0.01797   -0.00813    0.00082
146 O    -0.09281   -0.04008   -0.00998

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO  H  Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161438    1.469779   14.188093    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444221    3.691697   14.187910    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731382    1.473106   14.195278    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017417    3.693009   14.195360    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294581    4.422962   16.311622    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014860    2.201522   16.308891    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722782    4.426532   16.280333    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437667    2.196172   16.301921    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729521    5.924628   14.195454    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016747    8.145191   14.196734    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295364    5.917489   14.193909    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582246    8.151206   14.183869    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581862    6.654899   16.262378    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294100    8.877071   16.306355    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010471    6.652532   16.309206    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299041    1.467559   14.193939    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585164    3.699906   14.194102    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153710    4.425315   16.277964    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586202    2.198588   16.277390    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160985    5.922629   14.188120    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443755    8.143705   14.189193    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722829    8.878466   16.280143    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437097    6.648831   16.306420    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152157    8.875946   16.281910    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311672    1.761726   19.692510    ( 0.0000,  0.0000,  0.0000)
  49 H      7.400390    2.654182   18.547212    ( 0.0000,  0.0000,  0.0000)
  50 H      6.124536    2.371560   20.087704    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052062    4.559501   19.681256    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200455    4.503728   18.581641    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776861    4.008202   19.683379    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389896    4.889529   18.535959    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696097    1.424180   20.060208    ( 0.0000,  0.0000,  0.0000)
  56 H      4.619131    3.148675   20.070887    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356798    6.176600   19.666423    ( 0.0000,  0.0000,  0.0000)
  58 H      7.553525    6.925975   18.586893    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796206    6.868158   20.008400    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053298    9.026869   19.660612    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216733    8.876475   18.589259    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792724    8.468972   19.706624    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359689    9.357849   18.542668    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888210    5.936918   20.289457    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814569    7.512336   20.305542    ( 0.0000,  0.0000,  0.0000)
  66 O      7.511218    2.577410   19.552805    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058690    4.458710   19.582094    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329450    0.405133   19.556246    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128370    2.297471   20.442798    ( 0.0000,  0.0000,  0.0000)
  70 O      7.740276    6.954985   19.573242    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062965    8.955402   19.585064    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333364    4.848246   19.549612    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356181    6.743563   20.646632    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875064    1.472600   14.184235    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155499    3.694139   14.193306    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444130    1.473171   14.196057    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731706    3.690818   14.194456    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009232    4.421351   16.315823    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727052    2.200077   16.316628    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443196    4.427094   16.270707    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153621    2.197192   16.303518    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446295    5.925716   14.194775    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730726    8.145304   14.199347    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009512    5.916829   14.198870    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292351    8.148427   14.190973    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294563    6.651590   16.288031    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006878    8.873229   16.326577    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727145    6.654467   16.318417    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009709    1.464217   14.200581    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293361    3.695371   14.190281    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867163    4.426191   16.296189    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295754    2.197151   16.286099    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876408    5.920751   14.192070    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159545    8.146211   14.184587    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439111    8.880591   16.285733    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156907    6.656438   16.294144    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867683    8.879437   16.267599    ( 0.0000,  0.0000,  0.0000)
 122 H      8.079653    1.728601   19.655011    ( 0.0000,  0.0000,  0.0000)
 123 H     15.021224    2.629730   18.572430    ( 0.0000,  0.0000,  0.0000)
 124 H     13.634720    2.470777   20.133812    ( 0.0000,  0.0000,  0.0000)
 125 H     10.444669    4.564832   19.754021    ( 0.0000,  0.0000,  0.0000)
 126 H     11.670927    4.439514   18.550937    ( 0.0000,  0.0000,  0.0000)
 127 H      8.600592    3.930170   19.847583    ( 0.0000,  0.0000,  0.0000)
 128 H     12.278655    1.558151   20.080994    ( 0.0000,  0.0000,  0.0000)
 129 H     12.094438    3.373459   19.984128    ( 0.0000,  0.0000,  0.0000)
 130 H      8.701330    5.557227   19.837679    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069792    7.075177   18.553216    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835495    6.746795   20.054472    ( 0.0000,  0.0000,  0.0000)
 133 H     10.734887    8.986477   19.654326    ( 0.0000,  0.0000,  0.0000)
 134 H     11.904539    8.906117   18.572286    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537027    8.416351   19.671778    ( 0.0000,  0.0000,  0.0000)
 136 H      9.103626    9.347754   18.529402    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358233    5.820207   20.043858    ( 0.0000,  0.0000,  0.0000)
 138 H     12.326390    7.518936   20.091752    ( 0.0000,  0.0000,  0.0000)
 139 O     15.165208    2.601233   19.575471    ( 0.0000,  0.0000,  0.0000)
 140 O     11.577210    4.453194   19.560609    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070542    0.383902   19.541532    ( 0.0000,  0.0000,  0.0000)
 142 O     12.646227    2.443760   20.432962    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183083    7.009092   19.565655    ( 0.0000,  0.0000,  0.0000)
 144 O     11.753980    8.913860   19.577654    ( 0.0000,  0.0000,  0.0000)
 145 O      9.208346    4.702646   20.070986    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828257    6.664390   20.430880    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:22:48  -4.83   +inf  -537.205025    3             
iter:   2  11:23:46  -4.82  -3.37  -537.200990    3             
iter:   3  11:24:43  -5.65  -3.48  -537.196523    2             
iter:   4  11:25:40  -6.04  -3.98  -537.196149    3             
iter:   5  11:26:38  -6.22  -4.24  -537.195871    2             
iter:   6  11:27:35  -6.79  -4.19  -537.195860    2             
iter:   7  11:28:33  -6.58  -4.44  -537.196007    2             
iter:   8  11:29:30  -7.50  -4.62  -537.196028    2             

Converged after 8 iterations.

Dipole moment: (92.126953, -18.198791, 0.953554) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1233.197757
Potential:     +924.204577
External:        +0.000000
XC:            -249.505469
Entropy (-ST):   -1.071824
Local:          +21.838533
--------------------------
Free energy:   -537.731940
Extrapolated:  -537.196028

Fermi level: -1.93680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02651    0.35518
  0   592     -2.01149    0.33926
  0   593     -1.91748    0.22593
  0   594     -1.89958    0.20402

  1   591     -2.08194    0.40511
  1   592     -2.01705    0.34526
  1   593     -1.99373    0.31931
  1   594     -1.98262    0.30630


No gap

Forces in eV/Ang:
  0 Cu   -0.00060   -0.00027    0.03727
  1 Cu    0.00125    0.00374    0.04820
  2 Cu    0.00214   -0.00002    0.04497
  3 Cu    0.00163    0.00128    0.04675
  4 Cu    0.00536   -0.00808   -0.04537
  5 Cu    0.00845   -0.00740   -0.03636
  6 Cu   -0.00051   -0.00773   -0.02697
  7 Cu   -0.00574   -0.01161   -0.02632
  8 Cu    0.00043   -0.00296    0.00386
  9 Cu    0.00130    0.00027    0.00323
 10 Cu   -0.00007   -0.00024    0.00468
 11 Cu   -0.00130    0.00044    0.00320
 12 Cu   -0.00094   -0.00041    0.00006
 13 Cu   -0.00304    0.00134   -0.00060
 14 Cu    0.00148   -0.00299    0.00346
 15 Cu    0.00539    0.00097    0.00145
 16 Cu   -0.00109    0.00090    0.04740
 17 Cu   -0.00203    0.00100    0.03850
 18 Cu    0.00264    0.00026    0.03874
 19 Cu    0.00082   -0.00051    0.04213
 20 Cu   -0.01175   -0.01507   -0.04195
 21 Cu   -0.00808   -0.01044   -0.02735
 22 Cu   -0.00323   -0.00123   -0.02991
 23 Cu   -0.00009   -0.00029    0.00364
 24 Cu    0.00126    0.00025    0.00191
 25 Cu    0.00025    0.00128    0.00192
 26 Cu    0.00162    0.00031    0.00226
 27 Cu    0.00089   -0.00237   -0.00257
 28 Cu   -0.00107    0.00140   -0.00116
 29 Cu   -0.00014   -0.00164    0.00107
 30 Cu    0.00109   -0.00010    0.04722
 31 Cu   -0.00059    0.00181    0.03893
 32 Cu   -0.00929    0.00093   -0.05669
 33 Cu   -0.00678   -0.00476   -0.05486
 34 Cu   -0.00114   -0.00033    0.00121
 35 Cu   -0.00157   -0.00003    0.00215
 36 Cu    0.00235    0.00073    0.00360
 37 Cu   -0.00063    0.00213    0.00141
 38 Cu    0.00095    0.00139    0.04467
 39 Cu    0.00134    0.00210    0.04722
 40 Cu   -0.00733   -0.00335   -0.05219
 41 Cu    0.00558   -0.00756   -0.03908
 42 Cu    0.00720   -0.00674   -0.03971
 43 Cu   -0.00052    0.00103    0.00336
 44 Cu   -0.00153    0.00040    0.00422
 45 Cu    0.00029    0.00237   -0.00111
 46 Cu    0.00056   -0.00041   -0.00033
 47 Cu    0.00335   -0.00076   -0.00146
 48 H    -0.00765    0.02575   -0.00761
 49 H    -0.00173    0.00404   -0.00792
 50 H    -0.01291   -0.01424   -0.00546
 51 H     0.03274   -0.00272    0.00077
 52 H     0.00646   -0.00070   -0.00338
 53 H    -0.00300   -0.01723    0.00368
 54 H     0.00368    0.00481   -0.00092
 55 H    -0.01260   -0.00552   -0.02267
 56 H    -0.01327   -0.01029   -0.01054
 57 H     0.02121   -0.01744    0.00541
 58 H     0.00911   -0.00406   -0.00018
 59 H     0.01245   -0.00119   -0.00726
 60 H     0.00315    0.00360    0.00805
 61 H    -0.00117    0.00340    0.02129
 62 H    -0.02208   -0.03002   -0.00006
 63 H    -0.00631   -0.00939    0.00350
 64 H    -0.00515   -0.01870   -0.01629
 65 H    -0.02211    0.03860   -0.02226
 66 O     0.03274   -0.01753    0.01253
 67 O    -0.03213    0.01338    0.00066
 68 O     0.03149    0.04516   -0.00155
 69 O     0.03626    0.03470    0.04008
 70 O    -0.00993    0.00053   -0.00327
 71 O    -0.00509   -0.01730   -0.03990
 72 O     0.00792    0.01969   -0.00506
 73 O     0.02256   -0.02453    0.03643
 74 Cu   -0.00060    0.00102    0.04090
 75 Cu    0.00113    0.00282    0.04707
 76 Cu    0.00132    0.00187    0.04506
 77 Cu   -0.00001    0.00035    0.04592
 78 Cu   -0.00189   -0.00405   -0.02934
 79 Cu    0.01170   -0.00434   -0.04999
 80 Cu   -0.00432   -0.02120   -0.03678
 81 Cu   -0.00152   -0.01028   -0.01868
 82 Cu    0.00022   -0.00206    0.00193
 83 Cu   -0.00080   -0.00211    0.00343
 84 Cu    0.00052   -0.00175    0.00302
 85 Cu    0.00205   -0.00065    0.00133
 86 Cu   -0.00009    0.00158    0.00199
 87 Cu   -0.00168    0.00230    0.00030
 88 Cu   -0.00140    0.00133    0.00171
 89 Cu   -0.00125    0.00338   -0.00232
 90 Cu   -0.00099   -0.00067    0.04788
 91 Cu   -0.00002    0.00224    0.03976
 92 Cu    0.00124    0.00207    0.04096
 93 Cu    0.00046   -0.00084    0.04705
 94 Cu   -0.00900   -0.01675   -0.02974
 95 Cu   -0.00204   -0.01005   -0.02251
 96 Cu   -0.01023   -0.00328   -0.03718
 97 Cu    0.00123    0.00168   -0.00031
 98 Cu    0.00132    0.00098    0.00175
 99 Cu    0.00161    0.00188    0.00348
100 Cu   -0.00125   -0.00108    0.00439
101 Cu    0.00070   -0.00188   -0.00097
102 Cu    0.00167   -0.00204   -0.00630
103 Cu    0.00097   -0.00350   -0.00170
104 Cu    0.00063   -0.00007    0.04653
105 Cu   -0.00069    0.00282    0.03857
106 Cu   -0.01145   -0.00174   -0.03523
107 Cu   -0.00518    0.00465   -0.04942
108 Cu   -0.00023   -0.00350    0.00074
109 Cu    0.00031    0.00052    0.00094
110 Cu    0.00057   -0.00037   -0.00269
111 Cu    0.00119    0.00048    0.00166
112 Cu    0.00104    0.00150    0.04386
113 Cu    0.00189    0.00008    0.04619
114 Cu   -0.00445   -0.01470   -0.05118
115 Cu    0.01140   -0.00706   -0.04298
116 Cu    0.00606   -0.00814   -0.02998
117 Cu   -0.00169    0.00050    0.00168
118 Cu   -0.00114    0.00197    0.00303
119 Cu   -0.00126    0.00081    0.00014
120 Cu   -0.00267   -0.00347   -0.00210
121 Cu   -0.00119   -0.00136    0.00045
122 H    -0.01432    0.01433    0.00111
123 H     0.01068   -0.00284    0.01045
124 H    -0.00186    0.01977    0.00203
125 H    -0.02180    0.01239   -0.00048
126 H    -0.00234    0.00084   -0.00580
127 H     0.00340    0.01688    0.00193
128 H     0.00010    0.00105    0.00257
129 H    -0.00015    0.03294   -0.00237
130 H    -0.00207   -0.01821   -0.00475
131 H     0.00623   -0.00295    0.06196
132 H     0.02029    0.00741   -0.00678
133 H    -0.04462    0.00381   -0.00341
134 H    -0.00539    0.00186    0.02570
135 H     0.00967    0.02380   -0.00529
136 H     0.00650   -0.00181    0.00359
137 H     0.01912    0.02041    0.01374
138 H     0.01041    0.01341   -0.00037
139 O    -0.00954   -0.03036    0.00758
140 O    -0.02481    0.05249   -0.01293
141 O    -0.00943   -0.02700   -0.00341
142 O     0.00207   -0.01052    0.00371
143 O    -0.02861    0.01002   -0.07600
144 O     0.06884   -0.00910   -0.01719
145 O     0.00712   -0.00478   -0.00463
146 O    -0.04035   -0.04752    0.00098

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161310    1.469697   14.187916    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444373    3.691828   14.186953    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731487    1.473319   14.194853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017731    3.693381   14.194247    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295212    4.423557   16.309620    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014463    2.201196   16.306276    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722853    4.426609   16.277541    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438195    2.195979   16.299834    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729505    5.925006   14.194466    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017059    8.145620   14.196015    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295834    5.917845   14.193001    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583009    8.151357   14.183030    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582545    6.655107   16.260515    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293924    8.877141   16.304101    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010646    6.653005   16.307009    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299538    1.467841   14.193048    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585994    3.700496   14.194329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153771    4.425665   16.276383    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587010    2.198925   16.276131    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160761    5.923016   14.187962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443411    8.144145   14.188886    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722940    8.878972   16.277628    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436977    6.649288   16.304351    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152384    8.876143   16.280931    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314502    1.766557   19.693423    ( 0.0000,  0.0000,  0.0000)
  49 H      7.403167    2.656294   18.547012    ( 0.0000,  0.0000,  0.0000)
  50 H      6.120664    2.371004   20.088694    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052785    4.558047   19.680019    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200345    4.502336   18.579371    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778865    4.008133   19.681910    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391932    4.891963   18.534177    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695089    1.425158   20.058952    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617103    3.149655   20.067420    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359146    6.175202   19.666383    ( 0.0000,  0.0000,  0.0000)
  58 H      7.557806    6.923991   18.584915    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799472    6.866781   20.005790    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053111    9.027247   19.661400    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216130    8.878788   18.588441    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791146    8.468160   19.706325    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357677    9.356062   18.543707    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890088    5.936519   20.288305    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815318    7.513461   20.303980    ( 0.0000,  0.0000,  0.0000)
  66 O      7.516083    2.579202   19.553453    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059422    4.459269   19.581446    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330730    0.404070   19.556814    ( 0.0000,  0.0000,  0.0000)
  69 O      5.129207    2.296975   20.444476    ( 0.0000,  0.0000,  0.0000)
  70 O      7.742670    6.950410   19.571669    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061785    8.954507   19.582971    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336044    4.849366   19.549010    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354790    6.743784   20.648623    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875789    1.472751   14.183859    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155442    3.694150   14.193689    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444123    1.473256   14.196034    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731905    3.690695   14.193990    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009533    4.421659   16.314695    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727541    2.200385   16.316242    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443750    4.427756   16.270059    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154083    2.197361   16.303060    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446565    5.926125   14.194448    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730997    8.145543   14.199252    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009726    5.917170   14.199090    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292109    8.148531   14.191079    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294752    6.651862   16.286668    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007167    8.873769   16.326155    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727715    6.654859   16.317985    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009740    1.464072   14.200633    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293191    3.695223   14.189932    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867772    4.426789   16.295994    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295699    2.197064   16.285128    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876847    5.920789   14.192394    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159758    8.146448   14.184473    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439534    8.881259   16.285137    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157162    6.656820   16.293279    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868502    8.879567   16.266708    ( 0.0000,  0.0000,  0.0000)
 122 H      8.081359    1.729930   19.655486    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026900    2.632509   18.575400    ( 0.0000,  0.0000,  0.0000)
 124 H     13.629091    2.480117   20.138073    ( 0.0000,  0.0000,  0.0000)
 125 H     10.426696    4.566312   19.757590    ( 0.0000,  0.0000,  0.0000)
 126 H     11.662881    4.435052   18.549205    ( 0.0000,  0.0000,  0.0000)
 127 H      8.603484    3.927478   19.849767    ( 0.0000,  0.0000,  0.0000)
 128 H     12.278052    1.566974   20.086408    ( 0.0000,  0.0000,  0.0000)
 129 H     12.082712    3.393790   19.979157    ( 0.0000,  0.0000,  0.0000)
 130 H      8.704244    5.554960   19.838870    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068725    7.076031   18.554857    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835181    6.742753   20.054946    ( 0.0000,  0.0000,  0.0000)
 133 H     10.737364    8.984095   19.656293    ( 0.0000,  0.0000,  0.0000)
 134 H     11.906804    8.905462   18.577321    ( 0.0000,  0.0000,  0.0000)
 135 H      8.535520    8.415616   19.671211    ( 0.0000,  0.0000,  0.0000)
 136 H      9.105503    9.347798   18.530213    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357467    5.815046   20.042871    ( 0.0000,  0.0000,  0.0000)
 138 H     12.326509    7.516216   20.092544    ( 0.0000,  0.0000,  0.0000)
 139 O     15.170035    2.602521   19.576600    ( 0.0000,  0.0000,  0.0000)
 140 O     11.570381    4.453382   19.559694    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070942    0.384339   19.542671    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641354    2.452072   20.434032    ( 0.0000,  0.0000,  0.0000)
 143 O     15.180608    7.008107   19.564333    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756643    8.911837   19.578048    ( 0.0000,  0.0000,  0.0000)
 145 O      9.211560    4.700434   20.075345    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829648    6.657957   20.430241    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:31:06  -3.83   +inf  -537.226372    3             
iter:   2  11:32:03  -4.31  -3.08  -537.216628    3             
iter:   3  11:33:00  -4.99  -3.20  -537.200997    3             
iter:   4  11:33:57  -5.02  -3.46  -537.198215    3             
iter:   5  11:34:55  -5.37  -3.71  -537.198027    3             
iter:   6  11:35:52  -5.64  -3.72  -537.197706    3             
iter:   7  11:36:49  -6.06  -3.86  -537.196929    3             
iter:   8  11:37:47  -5.92  -4.11  -537.196558    2             
iter:   9  11:38:44  -6.32  -4.31  -537.196438    2             
iter:  10  11:39:41  -6.69  -4.14  -537.196454    2             
iter:  11  11:40:38  -7.08  -4.50  -537.196495    2             
iter:  12  11:41:36  -7.11  -4.59  -537.196580    2             
iter:  13  11:42:33  -7.47  -4.69  -537.196573    2             

Converged after 13 iterations.

Dipole moment: (92.270604, -18.044017, 0.957075) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.551865
Potential:     +923.679888
External:        +0.000000
XC:            -249.642407
Entropy (-ST):   -1.071918
Local:          +21.853771
--------------------------
Free energy:   -537.732531
Extrapolated:  -537.196573

Fermi level: -1.93577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02572    0.35542
  0   592     -2.01010    0.33886
  0   593     -1.91623    0.22565
  0   594     -1.89919    0.20477

  1   591     -2.08052    0.40480
  1   592     -2.01628    0.34553
  1   593     -1.99339    0.32010
  1   594     -1.98156    0.30625


No gap

Forces in eV/Ang:
  0 Cu   -0.00107   -0.00023    0.03557
  1 Cu    0.00128    0.00362    0.04596
  2 Cu    0.00103   -0.00003    0.04299
  3 Cu    0.00076    0.00118    0.04495
  4 Cu    0.00476   -0.00866   -0.04867
  5 Cu    0.00781   -0.00737   -0.03769
  6 Cu    0.00069   -0.00718   -0.02948
  7 Cu   -0.00675   -0.01128   -0.02891
  8 Cu    0.00136   -0.00178    0.00058
  9 Cu   -0.00117    0.00033    0.00285
 10 Cu   -0.00074   -0.00019   -0.00142
 11 Cu   -0.00054   -0.00027    0.00470
 12 Cu   -0.00248   -0.00275    0.00560
 13 Cu    0.00246    0.00614    0.00614
 14 Cu    0.00347   -0.00210    0.01041
 15 Cu    0.00178    0.00416    0.00545
 16 Cu   -0.00059    0.00093    0.04474
 17 Cu   -0.00115    0.00111    0.03530
 18 Cu    0.00215    0.00027    0.03668
 19 Cu    0.00084   -0.00033    0.03996
 20 Cu   -0.01203   -0.01449   -0.04546
 21 Cu   -0.00870   -0.00978   -0.03137
 22 Cu   -0.00199   -0.00137   -0.03216
 23 Cu   -0.00014    0.00049    0.00392
 24 Cu   -0.00034   -0.00153   -0.00037
 25 Cu   -0.00209    0.00094    0.00278
 26 Cu   -0.00108    0.00141    0.00447
 27 Cu   -0.00133   -0.00227    0.00229
 28 Cu    0.00334    0.00197    0.00366
 29 Cu    0.00039   -0.00388    0.00337
 30 Cu    0.00164   -0.00017    0.04454
 31 Cu    0.00049    0.00166    0.03576
 32 Cu   -0.00850    0.00155   -0.06058
 33 Cu   -0.00738   -0.00526   -0.05720
 34 Cu   -0.00091    0.00067    0.00285
 35 Cu   -0.00519   -0.00303   -0.00166
 36 Cu    0.00386   -0.00209    0.00603
 37 Cu   -0.00408    0.00265    0.00706
 38 Cu   -0.00002    0.00133    0.04259
 39 Cu    0.00046    0.00224    0.04546
 40 Cu   -0.00794   -0.00300   -0.05334
 41 Cu    0.00427   -0.00636   -0.04110
 42 Cu    0.00568   -0.00589   -0.04221
 43 Cu    0.00117   -0.00080   -0.00181
 44 Cu    0.00006   -0.00116    0.00011
 45 Cu   -0.00003   -0.00079    0.00402
 46 Cu    0.00339   -0.00149    0.00215
 47 Cu    0.00303   -0.00039   -0.00061
 48 H     0.05375   -0.07388    0.01379
 49 H     0.01201   -0.00127    0.02675
 50 H     0.04795   -0.01107   -0.01831
 51 H     0.01461    0.00361    0.00582
 52 H     0.00386   -0.00218    0.03494
 53 H     0.01377    0.00818    0.00078
 54 H     0.00314    0.00432    0.03425
 55 H     0.00508   -0.01260   -0.00827
 56 H     0.03257   -0.04697    0.02828
 57 H    -0.03510    0.05612   -0.01428
 58 H     0.00699   -0.00847   -0.01214
 59 H    -0.01988   -0.00741    0.00833
 60 H    -0.02851   -0.00222   -0.00439
 61 H    -0.00624   -0.00077   -0.02535
 62 H     0.00120    0.00507    0.00683
 63 H     0.00100   -0.00219   -0.01203
 64 H    -0.01222   -0.00400   -0.01307
 65 H    -0.01379    0.00969   -0.01468
 66 O    -0.01214    0.03320   -0.03182
 67 O    -0.00084   -0.01828   -0.04739
 68 O    -0.00370   -0.00715    0.00919
 69 O    -0.10991    0.09235   -0.00707
 70 O     0.02284    0.01214    0.00385
 71 O     0.04166    0.00395    0.02495
 72 O    -0.01509    0.00132   -0.04159
 73 O     0.03739   -0.00332    0.00763
 74 Cu   -0.00014    0.00110    0.03718
 75 Cu    0.00100    0.00271    0.04360
 76 Cu    0.00233    0.00193    0.04157
 77 Cu    0.00088    0.00032    0.04226
 78 Cu   -0.00192   -0.00416   -0.03181
 79 Cu    0.01279   -0.00440   -0.05373
 80 Cu   -0.00390   -0.02187   -0.04009
 81 Cu   -0.00095   -0.01015   -0.02105
 82 Cu   -0.00341   -0.00181    0.00301
 83 Cu    0.00238   -0.00081    0.00024
 84 Cu    0.00277   -0.00085    0.00235
 85 Cu    0.00063    0.00087    0.00256
 86 Cu   -0.00057    0.00130    0.00080
 87 Cu   -0.00545    0.00402   -0.00045
 88 Cu   -0.00513   -0.00023    0.00148
 89 Cu   -0.00164    0.00747    0.00004
 90 Cu   -0.00162   -0.00078    0.04481
 91 Cu   -0.00091    0.00242    0.03757
 92 Cu    0.00154    0.00187    0.03728
 93 Cu    0.00046   -0.00078    0.04364
 94 Cu   -0.00834   -0.01678   -0.03161
 95 Cu   -0.00075   -0.00969   -0.02508
 96 Cu   -0.01031   -0.00291   -0.03861
 97 Cu    0.00161   -0.00059   -0.00026
 98 Cu    0.00032    0.00039    0.00162
 99 Cu    0.00029   -0.00019   -0.00140
100 Cu    0.00092   -0.00051    0.00000
101 Cu    0.00119   -0.00111    0.00192
102 Cu    0.00197   -0.00478   -0.00722
103 Cu   -0.00230   -0.00289   -0.00202
104 Cu    0.00014   -0.00007    0.04370
105 Cu   -0.00166    0.00263    0.03610
106 Cu   -0.01141   -0.00218   -0.03653
107 Cu   -0.00473    0.00511   -0.05154
108 Cu   -0.00064   -0.00252   -0.00230
109 Cu    0.00266    0.00175   -0.00049
110 Cu    0.00095   -0.00164   -0.00139
111 Cu    0.00529    0.00217   -0.00071
112 Cu    0.00223    0.00141    0.04042
113 Cu    0.00275    0.00005    0.04249
114 Cu   -0.00318   -0.01535   -0.05422
115 Cu    0.01231   -0.00645   -0.04617
116 Cu    0.00645   -0.00857   -0.03174
117 Cu   -0.00111    0.00059   -0.00437
118 Cu    0.00009    0.00082    0.00190
119 Cu   -0.00288   -0.00212   -0.00094
120 Cu   -0.00171   -0.00534    0.00213
121 Cu   -0.00509   -0.00093    0.00736
122 H     0.01332   -0.01807   -0.00073
123 H     0.00021   -0.00256   -0.04002
124 H    -0.02459    0.00475    0.01063
125 H    -0.02475    0.00814   -0.00076
126 H    -0.00312    0.00311    0.01207
127 H     0.00936   -0.00516    0.00062
128 H    -0.01159   -0.03875   -0.01865
129 H    -0.01305    0.03385   -0.00826
130 H     0.00609   -0.00476   -0.00586
131 H    -0.00463   -0.00432   -0.02217
132 H     0.04680   -0.00069   -0.02668
133 H    -0.02021    0.00180   -0.00785
134 H     0.01954    0.00016   -0.11281
135 H     0.04935    0.07649   -0.01001
136 H     0.00817    0.00014    0.01553
137 H     0.02873    0.02539    0.00699
138 H     0.04985   -0.04793    0.01915
139 O    -0.08220    0.08175    0.04251
140 O     0.00324    0.06483   -0.04412
141 O    -0.04866   -0.10068   -0.01371
142 O     0.06501    0.07144    0.00423
143 O     0.07325   -0.06445    0.03372
144 O     0.01870   -0.01737    0.14601
145 O    -0.06652    0.01105    0.00399
146 O    -0.14109    0.02321   -0.00179

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu H  Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161358    1.469728   14.187981    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444316    3.691780   14.187309    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731448    1.473240   14.195011    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017614    3.693243   14.194661    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294978    4.423336   16.310364    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014611    2.201317   16.307248    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722827    4.426580   16.278579    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437998    2.196051   16.300610    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729511    5.924865   14.194833    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016943    8.145460   14.196283    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295659    5.917713   14.193339    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582725    8.151301   14.183342    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582292    6.655030   16.261207    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293989    8.877115   16.304939    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010581    6.652829   16.307826    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299353    1.467736   14.193379    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585685    3.700277   14.194245    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153749    4.425535   16.276970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586710    2.198800   16.276599    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160844    5.922872   14.188021    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443539    8.143981   14.189000    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722898    8.878784   16.278562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437021    6.649118   16.305120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152299    8.876070   16.281295    ( 0.0000,  0.0000,  0.0000)
  48 H      0.313450    1.764761   19.693084    ( 0.0000,  0.0000,  0.0000)
  49 H      7.402135    2.655509   18.547087    ( 0.0000,  0.0000,  0.0000)
  50 H      6.122103    2.371211   20.088326    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052516    4.558588   19.680479    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200386    4.502853   18.580215    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778120    4.008158   19.682456    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391175    4.891058   18.534840    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695464    1.424794   20.059419    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617857    3.149291   20.068708    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358273    6.175722   19.666398    ( 0.0000,  0.0000,  0.0000)
  58 H      7.556215    6.924729   18.585650    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798258    6.867293   20.006760    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053181    9.027107   19.661107    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216354    8.877928   18.588745    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791733    8.468462   19.706436    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358425    9.356727   18.543321    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889390    5.936667   20.288733    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815039    7.513042   20.304561    ( 0.0000,  0.0000,  0.0000)
  66 O      7.514274    2.578536   19.553212    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059150    4.459061   19.581687    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330254    0.404465   19.556603    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128896    2.297159   20.443852    ( 0.0000,  0.0000,  0.0000)
  70 O      7.741780    6.952111   19.572254    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062224    8.954840   19.583749    ( 0.0000,  0.0000,  0.0000)
  72 O      1.335048    4.848950   19.549234    ( 0.0000,  0.0000,  0.0000)
  73 O      5.355307    6.743702   20.647883    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875519    1.472695   14.183999    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155463    3.694146   14.193546    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444125    1.473224   14.196043    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731831    3.690741   14.194163    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009421    4.421545   16.315114    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727359    2.200270   16.316385    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443544    4.427510   16.270300    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153911    2.197298   16.303230    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446464    5.925973   14.194569    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730896    8.145455   14.199287    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009647    5.917043   14.199008    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292199    8.148492   14.191040    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294682    6.651761   16.287174    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007060    8.873569   16.326312    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727503    6.654713   16.318145    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009728    1.464126   14.200614    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293254    3.695278   14.190062    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867546    4.426567   16.296067    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295719    2.197096   16.285489    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876684    5.920775   14.192273    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159679    8.146360   14.184515    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439377    8.881010   16.285358    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157067    6.656678   16.293601    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868198    8.879519   16.267039    ( 0.0000,  0.0000,  0.0000)
 122 H      8.080725    1.729436   19.655309    ( 0.0000,  0.0000,  0.0000)
 123 H     15.024790    2.631476   18.574296    ( 0.0000,  0.0000,  0.0000)
 124 H     13.631183    2.476645   20.136489    ( 0.0000,  0.0000,  0.0000)
 125 H     10.433377    4.565762   19.756263    ( 0.0000,  0.0000,  0.0000)
 126 H     11.665872    4.436710   18.549849    ( 0.0000,  0.0000,  0.0000)
 127 H      8.602409    3.928479   19.848955    ( 0.0000,  0.0000,  0.0000)
 128 H     12.278276    1.563695   20.084395    ( 0.0000,  0.0000,  0.0000)
 129 H     12.087071    3.386233   19.981005    ( 0.0000,  0.0000,  0.0000)
 130 H      8.703161    5.555803   19.838427    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069122    7.075714   18.554247    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835298    6.744255   20.054770    ( 0.0000,  0.0000,  0.0000)
 133 H     10.736443    8.984981   19.655562    ( 0.0000,  0.0000,  0.0000)
 134 H     11.905962    8.905705   18.575450    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536080    8.415889   19.671422    ( 0.0000,  0.0000,  0.0000)
 136 H      9.104805    9.347782   18.529912    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357752    5.816965   20.043238    ( 0.0000,  0.0000,  0.0000)
 138 H     12.326465    7.517227   20.092250    ( 0.0000,  0.0000,  0.0000)
 139 O     15.168241    2.602042   19.576181    ( 0.0000,  0.0000,  0.0000)
 140 O     11.572919    4.453312   19.560034    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070793    0.384177   19.542248    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643165    2.448983   20.433634    ( 0.0000,  0.0000,  0.0000)
 143 O     15.181528    7.008473   19.564825    ( 0.0000,  0.0000,  0.0000)
 144 O     11.755653    8.912589   19.577901    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210366    4.701256   20.073725    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829131    6.660348   20.430478    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:44:09  -4.70   +inf  -537.198781    3             
iter:   2  11:45:06  -5.81  -3.69  -537.197817    3             
iter:   3  11:46:03  -5.84  -3.89  -537.197440    3             
iter:   4  11:47:01  -5.84  -3.87  -537.197375    3             
iter:   5  11:47:58  -6.16  -4.12  -537.196992    2             
iter:   6  11:48:56  -6.62  -4.27  -537.196920    2             
iter:   7  11:49:53  -6.52  -4.38  -537.196935    2             
iter:   8  11:50:50  -6.92  -4.55  -537.196956    2             
iter:   9  11:51:48  -7.30  -4.61  -537.196936    2             
iter:  10  11:52:45  -7.08  -4.68  -537.196879    1             
iter:  11  11:53:43  -7.97  -4.83  -537.196897    2             

Converged after 11 iterations.

Dipole moment: (92.219054, -18.101439, 0.957861) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.283955
Potential:     +923.423827
External:        +0.000000
XC:            -249.637884
Entropy (-ST):   -1.072003
Local:          +21.837117
--------------------------
Free energy:   -537.732899
Extrapolated:  -537.196897

Fermi level: -1.93559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02533    0.35521
  0   592     -2.01011    0.33907
  0   593     -1.91621    0.22585
  0   594     -1.89878    0.20450

  1   591     -2.08049    0.40492
  1   592     -2.01592    0.34534
  1   593     -1.99294    0.31979
  1   594     -1.98146    0.30635


No gap

Forces in eV/Ang:
  0 Cu   -0.00090   -0.00026    0.03584
  1 Cu    0.00138    0.00362    0.04629
  2 Cu    0.00146   -0.00005    0.04350
  3 Cu    0.00109    0.00113    0.04533
  4 Cu    0.00491   -0.00846   -0.04877
  5 Cu    0.00786   -0.00743   -0.03835
  6 Cu    0.00042   -0.00737   -0.02983
  7 Cu   -0.00641   -0.01139   -0.02940
  8 Cu    0.00065   -0.00212    0.00078
  9 Cu   -0.00042    0.00040    0.00238
 10 Cu   -0.00069    0.00004    0.00014
 11 Cu   -0.00090    0.00015    0.00369
 12 Cu   -0.00307   -0.00230    0.00118
 13 Cu    0.00120    0.00543    0.00193
 14 Cu    0.00296   -0.00212    0.00610
 15 Cu    0.00369    0.00433    0.00070
 16 Cu   -0.00061    0.00088    0.04523
 17 Cu   -0.00140    0.00101    0.03592
 18 Cu    0.00239    0.00027    0.03697
 19 Cu    0.00090   -0.00039    0.04031
 20 Cu   -0.01197   -0.01468   -0.04550
 21 Cu   -0.00846   -0.00998   -0.03115
 22 Cu   -0.00229   -0.00138   -0.03261
 23 Cu   -0.00035    0.00006    0.00313
 24 Cu    0.00028   -0.00083   -0.00050
 25 Cu   -0.00115    0.00098    0.00187
 26 Cu    0.00024    0.00108    0.00301
 27 Cu   -0.00079   -0.00161   -0.00194
 28 Cu    0.00259    0.00227    0.00048
 29 Cu    0.00017   -0.00412    0.00036
 30 Cu    0.00149   -0.00013    0.04501
 31 Cu    0.00013    0.00174    0.03644
 32 Cu   -0.00875    0.00145   -0.06034
 33 Cu   -0.00732   -0.00515   -0.05727
 34 Cu   -0.00080    0.00046    0.00149
 35 Cu   -0.00347   -0.00176   -0.00070
 36 Cu    0.00365   -0.00040    0.00207
 37 Cu   -0.00322    0.00187    0.00306
 38 Cu    0.00033    0.00138    0.04308
 39 Cu    0.00076    0.00225    0.04582
 40 Cu   -0.00777   -0.00302   -0.05392
 41 Cu    0.00462   -0.00674   -0.04172
 42 Cu    0.00611   -0.00617   -0.04234
 43 Cu    0.00031   -0.00004   -0.00043
 44 Cu   -0.00090   -0.00064    0.00057
 45 Cu    0.00092    0.00040    0.00119
 46 Cu    0.00251   -0.00285   -0.00055
 47 Cu    0.00291   -0.00093   -0.00485
 48 H     0.03053   -0.03764    0.00425
 49 H     0.00704    0.00022    0.01393
 50 H     0.02459   -0.01254   -0.01252
 51 H     0.02065    0.00152    0.00430
 52 H     0.00472   -0.00139    0.02111
 53 H     0.00682   -0.00189    0.00233
 54 H     0.00278    0.00347    0.02160
 55 H     0.00029   -0.01070   -0.01285
 56 H     0.01647   -0.03243    0.01502
 57 H    -0.01472    0.02891   -0.00776
 58 H     0.00578   -0.00639   -0.00710
 59 H    -0.00961   -0.00556    0.00426
 60 H    -0.01688   -0.00007   -0.00105
 61 H    -0.00498    0.00013   -0.00781
 62 H    -0.00674   -0.00768    0.00431
 63 H    -0.00050   -0.00361   -0.00644
 64 H    -0.01023   -0.00902   -0.01346
 65 H    -0.01674    0.01980   -0.01695
 66 O     0.01237    0.01600   -0.01219
 67 O    -0.01513   -0.00900   -0.02647
 68 O     0.00998    0.01381    0.00660
 69 O    -0.04781    0.06688    0.00931
 70 O     0.00903    0.00470    0.00324
 71 O     0.02134   -0.00245    0.00052
 72 O    -0.00363    0.00965   -0.02379
 73 O     0.03362   -0.01267    0.01950
 74 Cu   -0.00038    0.00106    0.03806
 75 Cu    0.00096    0.00277    0.04446
 76 Cu    0.00195    0.00191    0.04227
 77 Cu    0.00050    0.00039    0.04310
 78 Cu   -0.00189   -0.00397   -0.03178
 79 Cu    0.01246   -0.00426   -0.05333
 80 Cu   -0.00406   -0.02166   -0.03963
 81 Cu   -0.00104   -0.01016   -0.02097
 82 Cu   -0.00164   -0.00176    0.00190
 83 Cu    0.00140   -0.00126    0.00098
 84 Cu    0.00201   -0.00099    0.00185
 85 Cu    0.00129    0.00042    0.00161
 86 Cu   -0.00076    0.00102   -0.00098
 87 Cu   -0.00365    0.00446   -0.00343
 88 Cu   -0.00240    0.00006   -0.00110
 89 Cu   -0.00143    0.00552   -0.00314
 90 Cu   -0.00149   -0.00075    0.04564
 91 Cu   -0.00055    0.00241    0.03806
 92 Cu    0.00129    0.00194    0.03828
 93 Cu    0.00036   -0.00083    0.04451
 94 Cu   -0.00859   -0.01672   -0.03177
 95 Cu   -0.00136   -0.00981   -0.02490
 96 Cu   -0.01030   -0.00306   -0.03898
 97 Cu    0.00176    0.00021   -0.00071
 98 Cu    0.00088    0.00062    0.00057
 99 Cu    0.00071    0.00057   -0.00012
100 Cu   -0.00018   -0.00068    0.00064
101 Cu    0.00105   -0.00260   -0.00010
102 Cu    0.00135   -0.00317   -0.00914
103 Cu   -0.00096   -0.00440   -0.00462
104 Cu    0.00031   -0.00007    0.04440
105 Cu   -0.00132    0.00264    0.03676
106 Cu   -0.01140   -0.00200   -0.03683
107 Cu   -0.00480    0.00502   -0.05186
108 Cu   -0.00042   -0.00284   -0.00189
109 Cu    0.00150    0.00133   -0.00068
110 Cu    0.00059   -0.00142   -0.00417
111 Cu    0.00283    0.00282   -0.00301
112 Cu    0.00180    0.00143    0.04126
113 Cu    0.00238   -0.00000    0.04341
114 Cu   -0.00354   -0.01520   -0.05426
115 Cu    0.01212   -0.00680   -0.04588
116 Cu    0.00645   -0.00848   -0.03209
117 Cu   -0.00091    0.00042   -0.00238
118 Cu   -0.00011    0.00121    0.00175
119 Cu   -0.00239   -0.00046   -0.00295
120 Cu   -0.00179   -0.00439   -0.00277
121 Cu   -0.00427   -0.00068    0.00261
122 H     0.00340   -0.00518   -0.00021
123 H     0.00334   -0.00401   -0.02288
124 H    -0.01750    0.00490    0.00796
125 H    -0.02135    0.00820   -0.00038
126 H     0.00272    0.00319    0.00550
127 H     0.00637    0.00108   -0.00074
128 H    -0.00458   -0.02490   -0.01174
129 H    -0.00678    0.03006   -0.00583
130 H     0.00228   -0.00596   -0.00653
131 H    -0.00029   -0.00413    0.00888
132 H     0.03606    0.00368   -0.01974
133 H    -0.03098    0.00325   -0.00817
134 H     0.00865    0.00021   -0.06286
135 H     0.03586    0.05749   -0.00796
136 H     0.00644    0.00007    0.01108
137 H     0.02666    0.02602    0.01052
138 H     0.03522   -0.02378    0.01070
139 O    -0.04104    0.04087    0.02649
140 O     0.00751    0.03794   -0.02223
141 O    -0.03355   -0.06936   -0.00876
142 O     0.04792    0.02961    0.01537
143 O     0.03193   -0.03306   -0.01086
144 O     0.03734   -0.01763    0.07852
145 O    -0.02313    0.00344   -0.00337
146 O    -0.09851   -0.00481    0.00111

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161353    1.469382   14.187845    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444496    3.691822   14.186534    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731396    1.473456   14.194555    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017781    3.693562   14.193951    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295113    4.423603   16.308290    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014358    2.201523   16.304770    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723315    4.426365   16.276247    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438884    2.196168   16.298433    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729458    5.925212   14.193951    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017118    8.145822   14.195419    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295912    5.918089   14.192464    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583438    8.151525   14.182838    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582761    6.655105   16.259365    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294229    8.877225   16.302934    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010912    6.652639   16.305514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299641    1.468050   14.192802    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586068    3.700579   14.194438    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154188    4.425679   16.275407    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587141    2.199159   16.275684    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160707    5.923125   14.187729    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443103    8.144417   14.188597    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723174    8.879142   16.276059    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437253    6.649074   16.302659    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152636    8.875968   16.279718    ( 0.0000,  0.0000,  0.0000)
  48 H      0.317781    1.768542   19.694133    ( 0.0000,  0.0000,  0.0000)
  49 H      7.406240    2.657677   18.548671    ( 0.0000,  0.0000,  0.0000)
  50 H      6.119659    2.369853   20.088447    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054847    4.557460   19.679236    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200563    4.500699   18.579375    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780544    4.007689   19.681354    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393169    4.893511   18.532633    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695102    1.426314   20.057636    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616485    3.148577   20.065843    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359895    6.175715   19.665445    ( 0.0000,  0.0000,  0.0000)
  58 H      7.560789    6.922171   18.583771    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800510    6.865113   20.004145    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052255    9.027146   19.661644    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214744    8.880415   18.586054    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790675    8.468463   19.706675    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356485    9.354747   18.544951    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890366    5.935946   20.285713    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814845    7.514381   20.301085    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522467    2.580806   19.552433    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058947    4.457735   19.578665    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331432    0.403006   19.556483    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126587    2.299065   20.445953    ( 0.0000,  0.0000,  0.0000)
  70 O      7.744015    6.947332   19.570742    ( 0.0000,  0.0000,  0.0000)
  71 O      4.061838    8.953184   19.581465    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337876    4.850763   19.548929    ( 0.0000,  0.0000,  0.0000)
  73 O      5.353979    6.743444   20.650015    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.876080    1.472610   14.184138    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155582    3.693933   14.194187    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444348    1.473165   14.196491    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732008    3.690510   14.194034    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009456    4.421740   16.314065    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727299    2.200662   16.315766    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443918    4.427887   16.269610    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154290    2.197610   16.302614    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446854    5.926264   14.194339    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731283    8.145712   14.199404    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009938    5.917296   14.199290    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292010    8.148493   14.191349    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294857    6.651746   16.285939    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007137    8.873746   16.325236    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727753    6.654803   16.317539    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009644    1.463627   14.200716    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293261    3.695065   14.189626    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868023    4.426821   16.295437    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295761    2.197053   16.284247    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876981    5.920737   14.192246    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159913    8.146683   14.184739    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439606    8.881622   16.284524    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157105    6.656796   16.292753    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868596    8.879565   16.266865    ( 0.0000,  0.0000,  0.0000)
 122 H      8.082014    1.731701   19.655993    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030677    2.633776   18.576224    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625649    2.484470   20.141302    ( 0.0000,  0.0000,  0.0000)
 125 H     10.417128    4.568423   19.758571    ( 0.0000,  0.0000,  0.0000)
 126 H     11.661967    4.433491   18.548078    ( 0.0000,  0.0000,  0.0000)
 127 H      8.605913    3.926182   19.850334    ( 0.0000,  0.0000,  0.0000)
 128 H     12.278842    1.569253   20.088898    ( 0.0000,  0.0000,  0.0000)
 129 H     12.077678    3.405771   19.977196    ( 0.0000,  0.0000,  0.0000)
 130 H      8.705649    5.553962   19.837818    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067939    7.075802   18.555145    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836774    6.741574   20.054675    ( 0.0000,  0.0000,  0.0000)
 133 H     10.737357    8.982112   19.656186    ( 0.0000,  0.0000,  0.0000)
 134 H     11.908506    8.904713   18.575618    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536093    8.416475   19.669880    ( 0.0000,  0.0000,  0.0000)
 136 H      9.107100    9.347554   18.530916    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359119    5.814221   20.042868    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329133    7.514571   20.093180    ( 0.0000,  0.0000,  0.0000)
 139 O     15.172433    2.605310   19.578242    ( 0.0000,  0.0000,  0.0000)
 140 O     11.569631    4.455715   19.558432    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070903    0.381604   19.542336    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642118    2.457299   20.436551    ( 0.0000,  0.0000,  0.0000)
 143 O     15.181161    7.005561   19.563571    ( 0.0000,  0.0000,  0.0000)
 144 O     11.759574    8.908562   19.583001    ( 0.0000,  0.0000,  0.0000)
 145 O      9.213340    4.699633   20.074782    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827227    6.657018   20.430564    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:55:18  -3.85   +inf  -537.214002    3             
iter:   2  11:56:16  -4.81  -3.26  -537.206137    3             
iter:   3  11:57:13  -5.21  -3.37  -537.202843    3             
iter:   4  11:58:11  -5.06  -3.46  -537.199740    3             
iter:   5  11:59:08  -5.34  -3.63  -537.198089    2             
iter:   6  12:00:05  -5.69  -3.80  -537.197887    3             
iter:   7  12:01:03  -6.16  -3.89  -537.197400    2             
iter:   8  12:02:00  -5.68  -4.04  -537.197150    2             
iter:   9  12:02:57  -6.14  -4.05  -537.197171    3             
iter:  10  12:03:55  -6.95  -4.31  -537.197005    2             
iter:  11  12:04:52  -6.63  -4.37  -537.197173    2             
iter:  12  12:05:50  -7.10  -4.52  -537.197140    2             
iter:  13  12:06:47  -8.02  -4.70  -537.197102    2             

Converged after 13 iterations.

Dipole moment: (92.367046, -17.761481, 0.955561) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.240109
Potential:     +923.424372
External:        +0.000000
XC:            -249.703336
Entropy (-ST):   -1.071974
Local:          +21.857959
--------------------------
Free energy:   -537.733089
Extrapolated:  -537.197102

Fermi level: -1.93643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02657    0.35563
  0   592     -2.01045    0.33852
  0   593     -1.91675    0.22548
  0   594     -1.90011    0.20510

  1   591     -2.08090    0.40459
  1   592     -2.01719    0.34580
  1   593     -1.99435    0.32045
  1   594     -1.98224    0.30629


No gap

Forces in eV/Ang:
  0 Cu   -0.00071   -0.00022    0.03452
  1 Cu    0.00132    0.00351    0.04494
  2 Cu    0.00170   -0.00006    0.04259
  3 Cu    0.00136    0.00104    0.04421
  4 Cu    0.00521   -0.00845   -0.05109
  5 Cu    0.00783   -0.00713   -0.04007
  6 Cu    0.00099   -0.00678   -0.03123
  7 Cu   -0.00649   -0.01078   -0.03154
  8 Cu   -0.00000    0.00131   -0.00208
  9 Cu   -0.00221    0.00099    0.00159
 10 Cu    0.00049    0.00009   -0.00532
 11 Cu   -0.00037   -0.00028    0.00097
 12 Cu   -0.00064   -0.00377    0.00954
 13 Cu    0.00514    0.00593    0.01058
 14 Cu    0.00114   -0.00054    0.00948
 15 Cu   -0.00160    0.00426    0.00793
 16 Cu   -0.00083    0.00100    0.04405
 17 Cu   -0.00171    0.00116    0.03490
 18 Cu    0.00251    0.00027    0.03569
 19 Cu    0.00098   -0.00024    0.03895
 20 Cu   -0.01149   -0.01420   -0.04810
 21 Cu   -0.00857   -0.00979   -0.03399
 22 Cu   -0.00180   -0.00156   -0.03376
 23 Cu    0.00033   -0.00058    0.00239
 24 Cu    0.00034   -0.00203   -0.00153
 25 Cu   -0.00194    0.00000    0.00083
 26 Cu   -0.00229    0.00125    0.00225
 27 Cu   -0.00108   -0.00280    0.00513
 28 Cu    0.00358    0.00318    0.00524
 29 Cu   -0.00069   -0.00310    0.00429
 30 Cu    0.00135   -0.00023    0.04371
 31 Cu   -0.00017    0.00159    0.03533
 32 Cu   -0.00809    0.00186   -0.06186
 33 Cu   -0.00742   -0.00564   -0.05845
 34 Cu   -0.00041    0.00031    0.00022
 35 Cu   -0.00462   -0.00342   -0.00615
 36 Cu    0.00277   -0.00191    0.00813
 37 Cu   -0.00406    0.00201    0.00747
 38 Cu    0.00062    0.00136    0.04228
 39 Cu    0.00097    0.00234    0.04469
 40 Cu   -0.00850   -0.00281   -0.05459
 41 Cu    0.00420   -0.00614   -0.04382
 42 Cu    0.00567   -0.00591   -0.04423
 43 Cu    0.00094   -0.00219   -0.00394
 44 Cu    0.00209   -0.00301   -0.00314
 45 Cu   -0.00060   -0.00170    0.00653
 46 Cu    0.00236   -0.00167    0.00613
 47 Cu    0.00157   -0.00005    0.00184
 48 H     0.02647   -0.03509    0.01823
 49 H     0.01325    0.00081   -0.05469
 50 H    -0.01295    0.00838    0.01616
 51 H    -0.06452    0.01431    0.00499
 52 H     0.00962    0.00286   -0.05227
 53 H     0.03341    0.04290   -0.00392
 54 H     0.00193    0.00159    0.08489
 55 H    -0.00377   -0.00694    0.00722
 56 H     0.00496    0.01003    0.00976
 57 H     0.00578   -0.01000   -0.01049
 58 H     0.00219   -0.01172   -0.01831
 59 H    -0.02114   -0.01090    0.00883
 60 H     0.00544   -0.00859   -0.01100
 61 H    -0.01034   -0.00280   -0.01473
 62 H    -0.00291   -0.00459    0.01379
 63 H     0.00552    0.00330   -0.06637
 64 H     0.00653    0.03143    0.00645
 65 H     0.02870   -0.05238    0.01481
 66 O    -0.10056    0.09897    0.06130
 67 O     0.07745   -0.01912    0.04929
 68 O    -0.00374    0.00289    0.05890
 69 O     0.02736   -0.00619   -0.04649
 70 O     0.01530    0.00230    0.01775
 71 O     0.01520    0.02516    0.02366
 72 O    -0.03241   -0.03850   -0.08721
 73 O    -0.01940    0.01981   -0.05576
 74 Cu   -0.00046    0.00098    0.03768
 75 Cu    0.00104    0.00260    0.04410
 76 Cu    0.00161    0.00177    0.04143
 77 Cu    0.00031    0.00024    0.04257
 78 Cu   -0.00205   -0.00437   -0.03045
 79 Cu    0.01315   -0.00430   -0.05303
 80 Cu   -0.00426   -0.02239   -0.03984
 81 Cu   -0.00131   -0.01009   -0.02045
 82 Cu   -0.00390   -0.00064   -0.00039
 83 Cu    0.00310    0.00027   -0.00580
 84 Cu    0.00243   -0.00020   -0.00303
 85 Cu    0.00091    0.00154    0.00092
 86 Cu    0.00081    0.00197   -0.00060
 87 Cu   -0.00272    0.00531   -0.00334
 88 Cu   -0.00541    0.00088    0.00080
 89 Cu   -0.00494    0.00775    0.00052
 90 Cu   -0.00129   -0.00075    0.04521
 91 Cu   -0.00035    0.00251    0.03766
 92 Cu    0.00119    0.00194    0.03775
 93 Cu    0.00046   -0.00067    0.04422
 94 Cu   -0.00847   -0.01674   -0.03114
 95 Cu   -0.00049   -0.00981   -0.02435
 96 Cu   -0.01069   -0.00286   -0.03908
 97 Cu    0.00104   -0.00105   -0.00136
 98 Cu   -0.00200   -0.00133   -0.00155
 99 Cu   -0.00144   -0.00159   -0.00445
100 Cu    0.00044   -0.00087   -0.00470
101 Cu    0.00148   -0.00097    0.00377
102 Cu    0.00451   -0.00562   -0.00667
103 Cu   -0.00155   -0.00390   -0.00342
104 Cu    0.00045   -0.00014    0.04406
105 Cu   -0.00111    0.00252    0.03617
106 Cu   -0.01171   -0.00240   -0.03665
107 Cu   -0.00453    0.00510   -0.05096
108 Cu   -0.00033    0.00092   -0.00416
109 Cu    0.00182    0.00194   -0.00025
110 Cu   -0.00020   -0.00175   -0.00021
111 Cu    0.00640    0.00278   -0.00018
112 Cu    0.00151    0.00151    0.04051
113 Cu    0.00210    0.00013    0.04279
114 Cu   -0.00264   -0.01530   -0.05503
115 Cu    0.01239   -0.00605   -0.04560
116 Cu    0.00675   -0.00909   -0.03139
117 Cu    0.00019    0.00071   -0.00744
118 Cu    0.00105   -0.00068   -0.00144
119 Cu   -0.00272   -0.00493    0.00590
120 Cu   -0.00090   -0.00603    0.00164
121 Cu   -0.00615    0.00031    0.00430
122 H     0.07072   -0.09060   -0.00100
123 H    -0.00198    0.00314   -0.01290
124 H     0.05664    0.00551   -0.00992
125 H    -0.00856    0.00568   -0.00714
126 H     0.00149    0.00516    0.01187
127 H     0.00040   -0.03531   -0.01067
128 H     0.02968    0.04716    0.02294
129 H    -0.00429    0.03744   -0.01145
130 H     0.00080    0.01962   -0.01227
131 H    -0.00418   -0.00959   -0.04452
132 H    -0.01793   -0.00745    0.00651
133 H     0.06775   -0.00917    0.00916
134 H     0.00333   -0.00097    0.09749
135 H     0.01043   -0.00364    0.00115
136 H     0.00671   -0.00290   -0.01090
137 H    -0.00787    0.00354   -0.01279
138 H    -0.01419    0.01257   -0.00746
139 O    -0.02645    0.03553   -0.00335
140 O     0.00104    0.01680   -0.02941
141 O     0.00975   -0.00851    0.00403
142 O    -0.08105   -0.03195   -0.02436
143 O     0.00350    0.02306    0.05770
144 O    -0.06923    0.03323   -0.11465
145 O    -0.04686    0.02698    0.02412
146 O     0.06300   -0.01768    0.01725

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161355    1.469547   14.187910    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444410    3.691802   14.186904    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731421    1.473353   14.194772    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017701    3.693410   14.194289    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295049    4.423475   16.309279    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014478    2.201425   16.305951    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723082    4.426468   16.277358    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438462    2.196112   16.299471    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729483    5.925047   14.194372    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017035    8.145650   14.195831    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295791    5.917910   14.192881    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583098    8.151418   14.183078    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582537    6.655069   16.260243    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294114    8.877172   16.303890    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010754    6.652730   16.306616    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299504    1.467900   14.193077    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585885    3.700435   14.194346    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153978    4.425610   16.276152    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586936    2.198988   16.276120    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160773    5.923004   14.187868    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443311    8.144209   14.188789    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723043    8.878971   16.277252    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437142    6.649095   16.303833    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152475    8.876017   16.280470    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315717    1.766740   19.693633    ( 0.0000,  0.0000,  0.0000)
  49 H      7.404283    2.656643   18.547916    ( 0.0000,  0.0000,  0.0000)
  50 H      6.120824    2.370500   20.088389    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053736    4.557998   19.679828    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200478    4.501726   18.579775    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779388    4.007913   19.681880    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392218    4.892342   18.533685    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695274    1.425589   20.058486    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617139    3.148917   20.067209    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359122    6.175718   19.665899    ( 0.0000,  0.0000,  0.0000)
  58 H      7.558608    6.923390   18.584667    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799436    6.866152   20.005392    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052696    9.027127   19.661388    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215511    8.879230   18.587337    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791179    8.468462   19.706561    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357410    9.355691   18.544174    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889900    5.936290   20.287153    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814938    7.513743   20.302742    ( 0.0000,  0.0000,  0.0000)
  66 O      7.518561    2.579724   19.552805    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059044    4.458367   19.580106    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330870    0.403702   19.556540    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127688    2.298157   20.444951    ( 0.0000,  0.0000,  0.0000)
  70 O      7.742949    6.949610   19.571463    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062022    8.953974   19.582554    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336528    4.849898   19.549074    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354612    6.743567   20.648999    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875813    1.472650   14.184072    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155525    3.694035   14.193882    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444242    1.473193   14.196277    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731923    3.690620   14.194096    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009439    4.421647   16.314565    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727328    2.200475   16.316061    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443740    4.427707   16.269939    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154109    2.197462   16.302908    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446668    5.926125   14.194449    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731099    8.145589   14.199348    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009799    5.917176   14.199155    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292100    8.148492   14.191202    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294773    6.651753   16.286528    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007100    8.873661   16.325749    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727634    6.654761   16.317828    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009684    1.463865   14.200667    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293258    3.695166   14.189834    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867795    4.426700   16.295737    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295741    2.197074   16.284839    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876839    5.920755   14.192259    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159801    8.146529   14.184632    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439497    8.881331   16.284922    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157087    6.656740   16.293157    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868406    8.879543   16.266948    ( 0.0000,  0.0000,  0.0000)
 122 H      8.081400    1.730621   19.655667    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027870    2.632680   18.575305    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628288    2.480740   20.139008    ( 0.0000,  0.0000,  0.0000)
 125 H     10.424874    4.567154   19.757471    ( 0.0000,  0.0000,  0.0000)
 126 H     11.663829    4.435026   18.548922    ( 0.0000,  0.0000,  0.0000)
 127 H      8.604242    3.927277   19.849676    ( 0.0000,  0.0000,  0.0000)
 128 H     12.278572    1.566603   20.086751    ( 0.0000,  0.0000,  0.0000)
 129 H     12.082156    3.396456   19.979012    ( 0.0000,  0.0000,  0.0000)
 130 H      8.704463    5.554840   19.838108    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068503    7.075760   18.554717    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836071    6.742853   20.054720    ( 0.0000,  0.0000,  0.0000)
 133 H     10.736922    8.983479   19.655888    ( 0.0000,  0.0000,  0.0000)
 134 H     11.907293    8.905186   18.575538    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536087    8.416196   19.670615    ( 0.0000,  0.0000,  0.0000)
 136 H      9.106006    9.347662   18.530437    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358467    5.815529   20.043044    ( 0.0000,  0.0000,  0.0000)
 138 H     12.327861    7.515838   20.092737    ( 0.0000,  0.0000,  0.0000)
 139 O     15.170434    2.603752   19.577259    ( 0.0000,  0.0000,  0.0000)
 140 O     11.571199    4.454569   19.559196    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070851    0.382831   19.542294    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642617    2.453334   20.435160    ( 0.0000,  0.0000,  0.0000)
 143 O     15.181336    7.006950   19.564169    ( 0.0000,  0.0000,  0.0000)
 144 O     11.757705    8.910482   19.580570    ( 0.0000,  0.0000,  0.0000)
 145 O      9.211922    4.700407   20.074278    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828135    6.658605   20.430523    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:08:22  -4.48   +inf  -537.202648    3             
iter:   2  12:09:20  -5.32  -3.54  -537.200023    3             
iter:   3  12:10:17  -5.83  -3.63  -537.199452    3             
iter:   4  12:11:14  -5.56  -3.79  -537.198540    3             
iter:   5  12:12:12  -5.92  -3.95  -537.198011    2             
iter:   6  12:13:09  -6.29  -4.11  -537.197830    2             
iter:   7  12:14:07  -6.61  -4.21  -537.197837    2             
iter:   8  12:15:04  -6.34  -4.36  -537.198018    2             
iter:   9  12:16:01  -6.76  -4.41  -537.197855    2             
iter:  10  12:16:59  -7.61  -4.75  -537.197869    2             

Converged after 10 iterations.

Dipole moment: (92.297479, -17.924041, 0.954850) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.101813
Potential:     +923.284591
External:        +0.000000
XC:            -249.683214
Entropy (-ST):   -1.071906
Local:          +21.838519
--------------------------
Free energy:   -537.733822
Extrapolated:  -537.197869

Fermi level: -1.93595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02597    0.35550
  0   592     -2.01018    0.33875
  0   593     -1.91639    0.22563
  0   594     -1.89926    0.20465

  1   591     -2.08061    0.40474
  1   592     -2.01655    0.34563
  1   593     -1.99359    0.32012
  1   594     -1.98179    0.30631


No gap

Forces in eV/Ang:
  0 Cu   -0.00085   -0.00030    0.03743
  1 Cu    0.00144    0.00351    0.04782
  2 Cu    0.00157   -0.00014    0.04570
  3 Cu    0.00120    0.00099    0.04724
  4 Cu    0.00498   -0.00840   -0.04933
  5 Cu    0.00754   -0.00734   -0.03872
  6 Cu    0.00110   -0.00699   -0.02956
  7 Cu   -0.00632   -0.01097   -0.02985
  8 Cu    0.00033   -0.00031   -0.00100
  9 Cu   -0.00123    0.00087    0.00187
 10 Cu    0.00015    0.00021   -0.00225
 11 Cu   -0.00035    0.00008    0.00265
 12 Cu   -0.00319   -0.00191    0.00306
 13 Cu    0.00228    0.00425    0.00524
 14 Cu    0.00151   -0.00097    0.01021
 15 Cu    0.00023    0.00452    0.00544
 16 Cu   -0.00055    0.00091    0.04695
 17 Cu   -0.00148    0.00102    0.03772
 18 Cu    0.00246    0.00036    0.03865
 19 Cu    0.00090   -0.00022    0.04177
 20 Cu   -0.01149   -0.01451   -0.04596
 21 Cu   -0.00840   -0.00997   -0.03181
 22 Cu   -0.00160   -0.00170   -0.03212
 23 Cu    0.00007   -0.00040    0.00288
 24 Cu    0.00053   -0.00143   -0.00042
 25 Cu   -0.00130    0.00044    0.00172
 26 Cu   -0.00079    0.00113    0.00292
 27 Cu   -0.00174   -0.00048    0.00141
 28 Cu    0.00179    0.00176    0.00236
 29 Cu   -0.00035   -0.00205    0.00186
 30 Cu    0.00136   -0.00012    0.04657
 31 Cu    0.00004    0.00177    0.03837
 32 Cu   -0.00809    0.00187   -0.06014
 33 Cu   -0.00761   -0.00530   -0.05698
 34 Cu   -0.00040    0.00069    0.00127
 35 Cu   -0.00389   -0.00243   -0.00365
 36 Cu    0.00193   -0.00228    0.00538
 37 Cu   -0.00361    0.00060    0.00518
 38 Cu    0.00046    0.00146    0.04541
 39 Cu    0.00084    0.00241    0.04771
 40 Cu   -0.00841   -0.00297   -0.05354
 41 Cu    0.00414   -0.00655   -0.04222
 42 Cu    0.00554   -0.00603   -0.04250
 43 Cu    0.00059   -0.00126   -0.00270
 44 Cu    0.00066   -0.00189   -0.00147
 45 Cu    0.00166   -0.00098    0.00525
 46 Cu    0.00332   -0.00253    0.00348
 47 Cu    0.00151    0.00074    0.00140
 48 H     0.02622   -0.03692    0.01028
 49 H     0.00973   -0.00114   -0.02225
 50 H     0.00380    0.00016    0.00378
 51 H    -0.02632    0.00838    0.00440
 52 H     0.00589    0.00178   -0.01683
 53 H     0.01891    0.02095   -0.00009
 54 H     0.00192    0.00174    0.05639
 55 H    -0.00265   -0.00970   -0.00142
 56 H     0.01141   -0.01049    0.01349
 57 H    -0.00426    0.00805   -0.00950
 58 H     0.00211   -0.00794   -0.01155
 59 H    -0.01763   -0.00821    0.00899
 60 H    -0.00448   -0.00401   -0.00680
 61 H    -0.00716   -0.00278   -0.00951
 62 H    -0.00360   -0.00656    0.00837
 63 H     0.00385    0.00068   -0.03821
 64 H    -0.00110    0.01240   -0.00064
 65 H     0.00772   -0.01867    0.00215
 66 O    -0.03613    0.05880    0.02210
 67 O     0.02730   -0.01766    0.00890
 68 O     0.00140    0.00666    0.03111
 69 O    -0.01407    0.02996   -0.01997
 70 O     0.01586    0.00247    0.00955
 71 O     0.01653    0.01185    0.01285
 72 O    -0.01679   -0.01286   -0.05376
 73 O     0.00955    0.00389   -0.01833
 74 Cu   -0.00036    0.00094    0.04072
 75 Cu    0.00093    0.00252    0.04723
 76 Cu    0.00189    0.00189    0.04433
 77 Cu    0.00034    0.00033    0.04559
 78 Cu   -0.00205   -0.00390   -0.03016
 79 Cu    0.01285   -0.00425   -0.05231
 80 Cu   -0.00425   -0.02186   -0.03888
 81 Cu   -0.00115   -0.01024   -0.01997
 82 Cu   -0.00267   -0.00113    0.00064
 83 Cu    0.00215   -0.00038   -0.00290
 84 Cu    0.00224   -0.00054   -0.00014
 85 Cu    0.00108    0.00107    0.00076
 86 Cu   -0.00010   -0.00099    0.00364
 87 Cu   -0.00283    0.00219    0.00105
 88 Cu   -0.00106   -0.00131    0.00293
 89 Cu    0.00143    0.00366    0.00148
 90 Cu   -0.00139   -0.00066    0.04841
 91 Cu   -0.00048    0.00255    0.04068
 92 Cu    0.00109    0.00204    0.04104
 93 Cu    0.00033   -0.00060    0.04737
 94 Cu   -0.00869   -0.01691   -0.03073
 95 Cu   -0.00103   -0.00973   -0.02354
 96 Cu   -0.01073   -0.00297   -0.03800
 97 Cu    0.00135   -0.00041   -0.00177
 98 Cu   -0.00063   -0.00030   -0.00043
 99 Cu   -0.00041   -0.00065   -0.00311
100 Cu   -0.00006   -0.00087   -0.00262
101 Cu    0.00003   -0.00241    0.00572
102 Cu   -0.00131   -0.00159   -0.00255
103 Cu   -0.00191   -0.00143    0.00013
104 Cu    0.00029   -0.00019    0.04707
105 Cu   -0.00121    0.00249    0.03934
106 Cu   -0.01170   -0.00233   -0.03607
107 Cu   -0.00451    0.00525   -0.05038
108 Cu   -0.00064   -0.00105   -0.00300
109 Cu    0.00155    0.00170   -0.00104
110 Cu    0.00119   -0.00130   -0.00132
111 Cu    0.00185    0.00327    0.00198
112 Cu    0.00164    0.00147    0.04357
113 Cu    0.00230    0.00009    0.04592
114 Cu   -0.00267   -0.01544   -0.05370
115 Cu    0.01237   -0.00676   -0.04478
116 Cu    0.00679   -0.00883   -0.03059
117 Cu   -0.00026    0.00032   -0.00537
118 Cu    0.00050    0.00018    0.00015
119 Cu   -0.00014   -0.00087    0.00282
120 Cu    0.00096   -0.00219    0.00163
121 Cu   -0.00239   -0.00056    0.00643
122 H     0.03878   -0.04989   -0.00231
123 H    -0.00197   -0.00111   -0.01858
124 H     0.02001    0.00123   -0.00193
125 H    -0.00966    0.00524   -0.00380
126 H     0.00444    0.00599    0.00968
127 H     0.00185   -0.01861   -0.00760
128 H     0.01459    0.00980    0.00514
129 H    -0.00123    0.02799   -0.00729
130 H    -0.00004    0.01050   -0.00962
131 H    -0.00093   -0.00719   -0.01965
132 H     0.00650   -0.00167   -0.00569
133 H     0.02251   -0.00363    0.00172
134 H     0.00524   -0.00146    0.02201
135 H     0.02273    0.02564   -0.00318
136 H     0.00316   -0.00122   -0.00121
137 H     0.00702    0.01621   -0.00163
138 H     0.00552   -0.00260   -0.00044
139 O    -0.02894    0.04443    0.01095
140 O     0.00882    0.02031   -0.02155
141 O    -0.01418   -0.03945   -0.00520
142 O    -0.01236    0.00267    0.00488
143 O     0.01882   -0.00595    0.02121
144 O    -0.01251    0.00250   -0.01485
145 O    -0.03086    0.01404    0.00388
146 O    -0.01720   -0.01035    0.00840

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161539    1.469341   14.187844    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444809    3.691941   14.186574    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731666    1.473621   14.194606    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018148    3.693697   14.194426    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295132    4.423486   16.308909    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014814    2.201953   16.305309    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723915    4.426259   16.277126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439216    2.196458   16.298561    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729815    5.925374   14.194012    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017304    8.145941   14.195596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296181    5.918291   14.193032    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583667    8.151554   14.183688    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583060    6.655243   16.260889    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294872    8.877345   16.303897    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011325    6.652456   16.305810    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299921    1.468139   14.193380    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586028    3.700433   14.194533    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154470    4.425468   16.275583    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587200    2.199292   16.276795    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160870    5.923162   14.187349    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443301    8.144637   14.188592    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723632    8.879089   16.276772    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437841    6.648910   16.302576    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152846    8.876007   16.279841    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320839    1.770402   19.695036    ( 0.0000,  0.0000,  0.0000)
  49 H      7.408524    2.659998   18.547288    ( 0.0000,  0.0000,  0.0000)
  50 H      6.118028    2.371081   20.089459    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053394    4.555981   19.679075    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201696    4.498155   18.578516    ( 0.0000,  0.0000,  0.0000)
  53 H      0.784103    4.009380   19.679806    ( 0.0000,  0.0000,  0.0000)
  54 H      1.395317    4.895512   18.535109    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694674    1.426361   20.058715    ( 0.0000,  0.0000,  0.0000)
  56 H      4.615224    3.149443   20.066571    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360405    6.175983   19.664842    ( 0.0000,  0.0000,  0.0000)
  58 H      7.560067    6.922014   18.585284    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799935    6.861768   20.005900    ( 0.0000,  0.0000,  0.0000)
  60 H      3.051964    9.025980   19.661362    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214766    8.880768   18.587041    ( 0.0000,  0.0000,  0.0000)
  62 H      0.789976    8.467710   19.708767    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355443    9.354034   18.543072    ( 0.0000,  0.0000,  0.0000)
  64 H      4.887494    5.936755   20.286499    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814151    7.514090   20.300783    ( 0.0000,  0.0000,  0.0000)
  66 O      7.524883    2.586226   19.552808    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059219    4.454234   19.580322    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332045    0.403604   19.558255    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126852    2.299220   20.446084    ( 0.0000,  0.0000,  0.0000)
  70 O      7.743784    6.944677   19.572129    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062178    8.952961   19.581700    ( 0.0000,  0.0000,  0.0000)
  72 O      1.338494    4.850836   19.545772    ( 0.0000,  0.0000,  0.0000)
  73 O      5.353102    6.743089   20.648809    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.876177    1.472406   14.184935    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155816    3.693886   14.194457    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444549    1.473020   14.197187    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731902    3.690538   14.194401    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009401    4.421644   16.314676    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727077    2.200754   16.316447    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443978    4.427710   16.270679    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154861    2.197935   16.303805    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446947    5.926322   14.194756    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731415    8.145819   14.199945    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009913    5.917295   14.199280    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292073    8.148586   14.191550    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294780    6.651711   16.287145    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006982    8.873745   16.325830    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727641    6.654966   16.318357    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009433    1.463418   14.201004    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293366    3.695060   14.189499    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868474    4.426768   16.296001    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295909    2.197138   16.284571    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877063    5.920885   14.192428    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160124    8.146681   14.185455    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439818    8.881713   16.285200    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157439    6.656845   16.294451    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868830    8.879633   16.268839    ( 0.0000,  0.0000,  0.0000)
 122 H      8.084834    1.732642   19.655632    ( 0.0000,  0.0000,  0.0000)
 123 H     15.034546    2.635707   18.576589    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624997    2.492904   20.143430    ( 0.0000,  0.0000,  0.0000)
 125 H     10.401684    4.568980   19.759040    ( 0.0000,  0.0000,  0.0000)
 126 H     11.658178    4.430117   18.545429    ( 0.0000,  0.0000,  0.0000)
 127 H      8.605457    3.924992   19.846242    ( 0.0000,  0.0000,  0.0000)
 128 H     12.283629    1.579141   20.094929    ( 0.0000,  0.0000,  0.0000)
 129 H     12.070622    3.425662   19.970877    ( 0.0000,  0.0000,  0.0000)
 130 H      8.705896    5.556672   19.833639    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067404    7.075551   18.554442    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835260    6.736981   20.054867    ( 0.0000,  0.0000,  0.0000)
 133 H     10.742144    8.981171   19.658547    ( 0.0000,  0.0000,  0.0000)
 134 H     11.910496    8.904413   18.579704    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536762    8.418060   19.671851    ( 0.0000,  0.0000,  0.0000)
 136 H      9.107120    9.347672   18.531355    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358127    5.810577   20.039613    ( 0.0000,  0.0000,  0.0000)
 138 H     12.328943    7.510350   20.093313    ( 0.0000,  0.0000,  0.0000)
 139 O     15.177096    2.609597   19.577367    ( 0.0000,  0.0000,  0.0000)
 140 O     11.563695    4.455776   19.555785    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070986    0.382222   19.543782    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642221    2.467719   20.437311    ( 0.0000,  0.0000,  0.0000)
 143 O     15.181352    7.004572   19.565881    ( 0.0000,  0.0000,  0.0000)
 144 O     11.760641    8.906583   19.584741    ( 0.0000,  0.0000,  0.0000)
 145 O      9.211784    4.700703   20.073082    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827080    6.650749   20.431137    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:18:34  -3.79   +inf  -537.209226    3             
iter:   2  12:19:32  -4.88  -3.34  -537.207273    3             
iter:   3  12:20:29  -5.35  -3.43  -537.204648    2             
iter:   4  12:21:26  -4.68  -3.48  -537.201398    2             
iter:   5  12:22:24  -5.67  -3.66  -537.199728    3             
iter:   6  12:23:21  -5.77  -3.82  -537.199105    2             
iter:   7  12:24:18  -5.85  -3.98  -537.198951    3             
iter:   8  12:25:16  -6.40  -4.14  -537.198847    3             
iter:   9  12:26:13  -6.69  -4.29  -537.198808    2             
iter:  10  12:27:10  -6.64  -4.43  -537.198885    2             
iter:  11  12:28:08  -7.50  -4.52  -537.198815    2             

Converged after 11 iterations.

Dipole moment: (92.490015, -17.506416, 0.952674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.317538
Potential:     +923.467858
External:        +0.000000
XC:            -249.668063
Entropy (-ST):   -1.072088
Local:          +21.854972
--------------------------
Free energy:   -537.734859
Extrapolated:  -537.198815

Fermi level: -1.93815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02816    0.35548
  0   592     -2.01230    0.33866
  0   593     -1.91882    0.22591
  0   594     -1.90163    0.20485

  1   591     -2.08273    0.40467
  1   592     -2.01884    0.34572
  1   593     -1.99593    0.32028
  1   594     -1.98423    0.30660


No gap

Forces in eV/Ang:
  0 Cu   -0.00118   -0.00008    0.03330
  1 Cu    0.00040    0.00365    0.04411
  2 Cu    0.00203    0.00011    0.04153
  3 Cu    0.00141    0.00124    0.04299
  4 Cu    0.00581   -0.00804   -0.05309
  5 Cu    0.00787   -0.00673   -0.04275
  6 Cu    0.00110   -0.00711   -0.03158
  7 Cu   -0.00569   -0.01031   -0.03241
  8 Cu   -0.00169    0.00206   -0.00164
  9 Cu   -0.00322    0.00127    0.00149
 10 Cu    0.00094   -0.00128   -0.00449
 11 Cu   -0.00048   -0.00053   -0.00326
 12 Cu    0.00365   -0.00086    0.00948
 13 Cu    0.00356    0.00105    0.01053
 14 Cu   -0.00313    0.00223    0.01357
 15 Cu   -0.00296    0.00357    0.00895
 16 Cu   -0.00180    0.00088    0.04352
 17 Cu   -0.00241    0.00101    0.03467
 18 Cu    0.00206    0.00006    0.03458
 19 Cu    0.00019   -0.00047    0.03803
 20 Cu   -0.01066   -0.01399   -0.04739
 21 Cu   -0.00789   -0.01015   -0.03501
 22 Cu   -0.00175   -0.00187   -0.03322
 23 Cu   -0.00072   -0.00107    0.00152
 24 Cu    0.00154   -0.00106   -0.00030
 25 Cu    0.00018   -0.00037   -0.00143
 26 Cu   -0.00114    0.00197   -0.00010
 27 Cu   -0.00023   -0.00463    0.00141
 28 Cu   -0.00030    0.00160    0.00390
 29 Cu   -0.00099   -0.00031    0.00722
 30 Cu    0.00044   -0.00017    0.04322
 31 Cu   -0.00081    0.00175    0.03538
 32 Cu   -0.00756    0.00220   -0.05941
 33 Cu   -0.00735   -0.00566   -0.06034
 34 Cu    0.00065   -0.00089   -0.00177
 35 Cu   -0.00147   -0.00297   -0.00554
 36 Cu    0.00073   -0.00059   -0.00213
 37 Cu   -0.00245    0.00255    0.00591
 38 Cu    0.00122    0.00121    0.04097
 39 Cu    0.00099    0.00214    0.04337
 40 Cu   -0.00864   -0.00234   -0.05695
 41 Cu    0.00436   -0.00607   -0.04614
 42 Cu    0.00617   -0.00613   -0.04705
 43 Cu   -0.00101   -0.00105    0.00074
 44 Cu    0.00160   -0.00362   -0.00222
 45 Cu    0.00035   -0.00160    0.00414
 46 Cu    0.00023   -0.00242    0.00627
 47 Cu    0.00361   -0.00002    0.00707
 48 H    -0.00171    0.00288    0.01133
 49 H     0.01214    0.00241   -0.01059
 50 H     0.00885    0.00855    0.00572
 51 H    -0.01154    0.00622    0.00166
 52 H    -0.00065   -0.00389    0.03220
 53 H    -0.02353   -0.04009    0.00097
 54 H     0.00819    0.00515   -0.08646
 55 H     0.00379   -0.00883    0.00539
 56 H     0.00810    0.00897    0.00919
 57 H     0.01945   -0.02929    0.00021
 58 H    -0.00237   -0.00916   -0.02405
 59 H    -0.01650   -0.00864    0.00313
 60 H     0.01595   -0.00646   -0.00872
 61 H    -0.00206   -0.00517   -0.04152
 62 H     0.02976    0.04978    0.00583
 63 H     0.00276   -0.00113    0.05058
 64 H    -0.00150    0.00408   -0.00222
 65 H     0.02481   -0.03607    0.01003
 66 O    -0.04343   -0.03635    0.01477
 67 O     0.02666    0.02300   -0.04427
 68 O    -0.04185   -0.05849   -0.06758
 69 O    -0.01126   -0.00760   -0.03404
 70 O     0.01307    0.01385    0.02342
 71 O    -0.01022    0.03182    0.05316
 72 O     0.03644    0.05814    0.10610
 73 O     0.00197    0.02875   -0.03354
 74 Cu   -0.00001    0.00114    0.03764
 75 Cu    0.00166    0.00263    0.04373
 76 Cu    0.00137    0.00196    0.04157
 77 Cu    0.00040    0.00035    0.04296
 78 Cu   -0.00214   -0.00465   -0.02924
 79 Cu    0.01285   -0.00391   -0.05037
 80 Cu   -0.00453   -0.02248   -0.03995
 81 Cu   -0.00169   -0.00993   -0.02027
 82 Cu   -0.00379    0.00041   -0.00251
 83 Cu    0.00068    0.00037   -0.00818
 84 Cu   -0.00050    0.00106   -0.00805
 85 Cu    0.00228    0.00213   -0.00203
 86 Cu    0.00434    0.00314   -0.00252
 87 Cu    0.00034    0.00566   -0.00136
 88 Cu   -0.00541    0.00424   -0.00564
 89 Cu   -0.00816    0.00618   -0.00277
 90 Cu   -0.00056   -0.00091    0.04459
 91 Cu    0.00032    0.00250    0.03683
 92 Cu    0.00158    0.00171    0.03786
 93 Cu    0.00113   -0.00071    0.04403
 94 Cu   -0.00872   -0.01654   -0.03140
 95 Cu   -0.00102   -0.01011   -0.02398
 96 Cu   -0.01104   -0.00309   -0.04104
 97 Cu   -0.00030   -0.00106   -0.00295
 98 Cu   -0.00253   -0.00379   -0.00499
 99 Cu   -0.00053   -0.00137   -0.00308
100 Cu    0.00087   -0.00249   -0.00497
101 Cu    0.00429   -0.00416    0.00251
102 Cu    0.00608   -0.00517   -0.00715
103 Cu   -0.00112   -0.00639   -0.00514
104 Cu    0.00124   -0.00002    0.04340
105 Cu   -0.00032    0.00257    0.03524
106 Cu   -0.01186   -0.00196   -0.03771
107 Cu   -0.00427    0.00440   -0.04901
108 Cu    0.00257    0.00331   -0.00509
109 Cu    0.00052    0.00160    0.00168
110 Cu   -0.00253    0.00049   -0.00739
111 Cu    0.00729    0.00452   -0.00320
112 Cu    0.00119    0.00135    0.04079
113 Cu    0.00224    0.00006    0.04299
114 Cu   -0.00229   -0.01457   -0.05282
115 Cu    0.01223   -0.00602   -0.04394
116 Cu    0.00709   -0.00935   -0.02989
117 Cu    0.00110    0.00010   -0.00591
118 Cu   -0.00137   -0.00133   -0.00345
119 Cu   -0.00516   -0.00601    0.00608
120 Cu   -0.00274   -0.00709   -0.00393
121 Cu   -0.00505   -0.00067    0.00004
122 H     0.01142    0.00215   -0.00548
123 H    -0.00826    0.00299   -0.04178
124 H     0.05174    0.01059   -0.00485
125 H    -0.02352    0.01311   -0.00986
126 H    -0.00644    0.00941    0.01141
127 H     0.00212   -0.01885   -0.00603
128 H     0.00876    0.02302    0.01093
129 H    -0.01483    0.01982   -0.00729
130 H    -0.00818    0.02016   -0.01141
131 H     0.00671   -0.01150    0.05233
132 H    -0.00240   -0.01117    0.00935
133 H    -0.01547   -0.00189    0.01493
134 H     0.01200    0.00033    0.04192
135 H    -0.00112   -0.01528    0.00453
136 H     0.00691   -0.00630    0.02064
137 H    -0.00899   -0.00506   -0.01153
138 H     0.00503   -0.01432    0.01152
139 O    -0.02175   -0.03159    0.04424
140 O    -0.00669    0.08023   -0.04889
141 O     0.00311    0.02310   -0.03543
142 O    -0.06126    0.01241   -0.03151
143 O    -0.02264    0.06191   -0.06699
144 O     0.03440    0.03073   -0.05446
145 O    -0.08935    0.01176    0.05155
146 O     0.02190    0.02980   -0.00383

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H       OO       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OHu    Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Cu    Cu  H Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161877    1.469041   14.186991    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445773    3.692551   14.185001    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732639    1.474352   14.192908    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019728    3.694829   14.193851    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296150    4.423763   16.308259    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016374    2.203264   16.302762    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726074    4.426195   16.276153    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440835    2.197680   16.295514    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730635    5.926387   14.192420    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018187    8.146780   14.194268    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297461    5.919489   14.193316    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585415    8.152006   14.185143    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584961    6.655471   16.262676    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297175    8.877782   16.302979    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012996    6.652184   16.303035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301773    1.468883   14.193377    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586686    3.700445   14.194499    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155732    4.424951   16.272857    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588140    2.200342   16.278737    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161190    5.923552   14.185402    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443390    8.145584   14.187442    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725445    8.879428   16.275052    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439875    6.648634   16.298988    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153984    8.876685   16.278837    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337281    1.782347   19.700210    ( 0.0000,  0.0000,  0.0000)
  49 H      7.421097    2.670718   18.544588    ( 0.0000,  0.0000,  0.0000)
  50 H      6.110226    2.373940   20.093604    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053693    4.553192   19.676763    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205816    4.491315   18.575426    ( 0.0000,  0.0000,  0.0000)
  53 H      0.797022    4.010134   19.672723    ( 0.0000,  0.0000,  0.0000)
  54 H      1.406561    4.906423   18.529475    ( 0.0000,  0.0000,  0.0000)
  55 H      4.692036    1.427434   20.058149    ( 0.0000,  0.0000,  0.0000)
  56 H      4.610440    3.153596   20.064068    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363529    6.177662   19.660913    ( 0.0000,  0.0000,  0.0000)
  58 H      7.564520    6.917439   18.585697    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798728    6.848809   20.005283    ( 0.0000,  0.0000,  0.0000)
  60 H      3.049753    9.021427   19.660902    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212822    8.885363   18.583879    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788131    8.468036   19.715547    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350867    9.347699   18.544161    ( 0.0000,  0.0000,  0.0000)
  64 H      4.882651    5.940891   20.281036    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815049    7.514601   20.292407    ( 0.0000,  0.0000,  0.0000)
  66 O      7.538147    2.603162   19.553904    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062096    4.446715   19.578198    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333817    0.399376   19.556719    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126000    2.302591   20.446647    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746265    6.930253   19.573100    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064684    8.952394   19.582034    ( 0.0000,  0.0000,  0.0000)
  72 O      1.349121    4.859613   19.546052    ( 0.0000,  0.0000,  0.0000)
  73 O      5.349012    6.742402   20.644171    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.877123    1.471972   14.186963    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156777    3.693816   14.195265    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445175    1.472837   14.198673    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731995    3.690739   14.194799    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010059    4.421812   16.313902    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727000    2.202104   16.317095    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444518    4.428212   16.272843    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.156870    2.199857   16.306462    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447772    5.926817   14.195303    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.732166    8.146312   14.200787    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010376    5.917568   14.198727    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292224    8.148860   14.191705    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295070    6.651762   16.289094    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007191    8.874434   16.325951    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727872    6.655643   16.318927    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009082    1.462745   14.201303    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293845    3.694782   14.188245    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.870622    4.427404   16.296076    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296841    2.197917   16.283223    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877985    5.921415   14.192553    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.161049    8.146898   14.187206    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440671    8.882575   16.286054    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.158659    6.656851   16.297683    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.870171    8.879830   16.273808    ( 0.0000,  0.0000,  0.0000)
 122 H      8.096791    1.738011   19.654688    ( 0.0000,  0.0000,  0.0000)
 123 H     15.056543    2.645789   18.579735    ( 0.0000,  0.0000,  0.0000)
 124 H     13.615983    2.533308   20.158359    ( 0.0000,  0.0000,  0.0000)
 125 H     10.326289    4.573523   19.767356    ( 0.0000,  0.0000,  0.0000)
 126 H     11.635858    4.413642   18.534729    ( 0.0000,  0.0000,  0.0000)
 127 H      8.606108    3.915240   19.838172    ( 0.0000,  0.0000,  0.0000)
 128 H     12.299598    1.621225   20.121495    ( 0.0000,  0.0000,  0.0000)
 129 H     12.030853    3.519962   19.943556    ( 0.0000,  0.0000,  0.0000)
 130 H      8.706849    5.563881   19.824048    ( 0.0000,  0.0000,  0.0000)
 131 H     15.064064    7.074731   18.556647    ( 0.0000,  0.0000,  0.0000)
 132 H     13.833645    6.716976   20.054999    ( 0.0000,  0.0000,  0.0000)
 133 H     10.761558    8.973744   19.668428    ( 0.0000,  0.0000,  0.0000)
 134 H     11.923441    8.901982   18.593091    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539089    8.424553   19.675765    ( 0.0000,  0.0000,  0.0000)
 136 H      9.112078    9.348324   18.533638    ( 0.0000,  0.0000,  0.0000)
 137 H     12.356322    5.794994   20.028653    ( 0.0000,  0.0000,  0.0000)
 138 H     12.332705    7.492173   20.095985    ( 0.0000,  0.0000,  0.0000)
 139 O     15.198384    2.626893   19.579205    ( 0.0000,  0.0000,  0.0000)
 140 O     11.537505    4.458782   19.543621    ( 0.0000,  0.0000,  0.0000)
 141 O      9.069980    0.382342   19.549741    ( 0.0000,  0.0000,  0.0000)
 142 O     12.637820    2.516026   20.442407    ( 0.0000,  0.0000,  0.0000)
 143 O     15.181823    6.998252   19.567699    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770576    8.897535   19.597407    ( 0.0000,  0.0000,  0.0000)
 145 O      9.206299    4.700695   20.079880    ( 0.0000,  0.0000,  0.0000)
 146 O     12.825426    6.623889   20.432215    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:29:43  -2.82   +inf  -537.256836    3             
iter:   2  12:30:41  -4.16  -2.99  -537.236167    3             
iter:   3  12:31:38  -4.01  -3.07  -537.257375    2             
iter:   4  12:32:36  -3.85  -2.89  -537.202580    2             
iter:   5  12:33:33  -4.60  -3.17  -537.186357    3             
iter:   6  12:34:30  -4.57  -3.40  -537.184706    3             
iter:   7  12:35:28  -5.11  -3.60  -537.183417    2             
iter:   8  12:36:25  -5.49  -3.69  -537.181909    2             
iter:   9  12:37:23  -5.86  -3.84  -537.181313    2             
iter:  10  12:38:20  -5.95  -3.96  -537.181482    2             
iter:  11  12:39:17  -6.32  -4.06  -537.181399    2             
iter:  12  12:40:15  -6.84  -4.20  -537.181406    2             
iter:  13  12:41:12  -6.60  -4.27  -537.181333    2             
iter:  14  12:42:10  -6.83  -4.44  -537.181334    2             
iter:  15  12:43:07  -7.45  -4.64  -537.181331    2             

Converged after 15 iterations.

Dipole moment: (92.895214, -16.706394, 0.932383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1231.245539
Potential:     +922.604633
External:        +0.000000
XC:            -249.853151
Entropy (-ST):   -1.072222
Local:          +21.848836
--------------------------
Free energy:   -537.717442
Extrapolated:  -537.181331

Fermi level: -1.94532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.03537    0.35553
  0   592     -2.01938    0.33857
  0   593     -1.92627    0.22627
  0   594     -1.90869    0.20472

  1   591     -2.08971    0.40454
  1   592     -2.02623    0.34596
  1   593     -2.00356    0.32081
  1   594     -1.99196    0.30727


No gap

Forces in eV/Ang:
  0 Cu   -0.00116    0.00006    0.03501
  1 Cu    0.00097    0.00331    0.04563
  2 Cu    0.00137   -0.00006    0.04341
  3 Cu    0.00083    0.00113    0.04442
  4 Cu    0.00713   -0.00712   -0.05404
  5 Cu    0.00780   -0.00660   -0.04405
  6 Cu    0.00203   -0.00750   -0.03183
  7 Cu   -0.00366   -0.00967   -0.03277
  8 Cu   -0.00098    0.00604   -0.00094
  9 Cu   -0.00193    0.00163    0.00531
 10 Cu    0.00148   -0.00137   -0.00035
 11 Cu   -0.00494   -0.00152   -0.00327
 12 Cu    0.00795    0.00075    0.01315
 13 Cu    0.00145   -0.00440    0.01237
 14 Cu   -0.00501    0.00429    0.00467
 15 Cu   -0.00311   -0.00279    0.00845
 16 Cu   -0.00073    0.00090    0.04494
 17 Cu   -0.00154    0.00122    0.03692
 18 Cu    0.00169    0.00016    0.03583
 19 Cu    0.00071    0.00006    0.03972
 20 Cu   -0.00753   -0.01277   -0.04464
 21 Cu   -0.00591   -0.00869   -0.03394
 22 Cu   -0.00099   -0.00111   -0.03153
 23 Cu   -0.00043   -0.00482    0.00460
 24 Cu    0.00278   -0.00076    0.00304
 25 Cu    0.00161   -0.00309   -0.00350
 26 Cu   -0.00291    0.00059   -0.00229
 27 Cu    0.00001   -0.00472    0.00250
 28 Cu   -0.00438    0.00159    0.00334
 29 Cu    0.00007    0.00358    0.01008
 30 Cu    0.00124   -0.00005    0.04529
 31 Cu    0.00002    0.00150    0.03695
 32 Cu   -0.00560    0.00146   -0.05536
 33 Cu   -0.00722   -0.00606   -0.06144
 34 Cu   -0.00376   -0.00305   -0.00128
 35 Cu    0.00209   -0.00034   -0.00373
 36 Cu   -0.00007    0.00538    0.00362
 37 Cu    0.00371    0.00135    0.00345
 38 Cu    0.00029    0.00145    0.04242
 39 Cu    0.00018    0.00235    0.04518
 40 Cu   -0.00950   -0.00091   -0.05781
 41 Cu    0.00412   -0.00425   -0.04735
 42 Cu    0.00610   -0.00529   -0.04968
 43 Cu   -0.00277    0.00003    0.01007
 44 Cu    0.00470   -0.00546   -0.00083
 45 Cu   -0.00013    0.00099    0.00190
 46 Cu   -0.00560    0.00079    0.00757
 47 Cu    0.00006   -0.00222   -0.00104
 48 H    -0.07367    0.09772    0.00568
 49 H     0.00901    0.00944    0.07863
 50 H     0.07714    0.02873   -0.02032
 51 H     0.03691    0.00527   -0.00817
 52 H    -0.00856   -0.00908    0.06527
 53 H     0.00542    0.02974    0.00956
 54 H     0.00039    0.00283    0.12184
 55 H     0.04442    0.02168    0.03278
 56 H     0.02905    0.03141    0.00645
 57 H     0.11619   -0.17260    0.02832
 58 H    -0.00687   -0.01471   -0.04374
 59 H     0.02641   -0.00549   -0.01662
 60 H     0.13904   -0.00653   -0.00319
 61 H     0.00508   -0.00345    0.03306
 62 H     0.02567    0.03716   -0.00474
 63 H     0.00304   -0.00145   -0.03281
 64 H    -0.04825   -0.11466   -0.03855
 65 H     0.01442   -0.00070    0.00906
 66 O     0.12810   -0.24972   -0.07872
 67 O    -0.03352    0.05561   -0.05472
 68 O    -0.02176   -0.03171    0.04692
 69 O    -0.15151   -0.08595   -0.03836
 70 O    -0.01421   -0.03191    0.05969
 71 O    -0.15665    0.05976   -0.03523
 72 O     0.02424   -0.05704   -0.13518
 73 O     0.10540    0.09517    0.02971
 74 Cu   -0.00023    0.00102    0.03964
 75 Cu    0.00156    0.00271    0.04512
 76 Cu    0.00153    0.00201    0.04375
 77 Cu    0.00029    0.00030    0.04491
 78 Cu   -0.00126   -0.00608   -0.02537
 79 Cu    0.01353   -0.00435   -0.04423
 80 Cu   -0.00531   -0.02337   -0.03817
 81 Cu   -0.00222   -0.01019   -0.01641
 82 Cu   -0.00116    0.00255   -0.00190
 83 Cu    0.00052    0.00060   -0.01112
 84 Cu   -0.00213    0.00282   -0.00905
 85 Cu    0.00303    0.00180    0.00025
 86 Cu    0.00039    0.00583   -0.00603
 87 Cu    0.00240    0.00287   -0.00686
 88 Cu   -0.00222    0.00310   -0.01270
 89 Cu   -0.01250    0.00054    0.00134
 90 Cu   -0.00077   -0.00067    0.04652
 91 Cu   -0.00019    0.00239    0.03905
 92 Cu    0.00142    0.00177    0.03976
 93 Cu    0.00107   -0.00081    0.04613
 94 Cu   -0.00876   -0.01561   -0.02879
 95 Cu   -0.00073   -0.01025   -0.02251
 96 Cu   -0.01159   -0.00317   -0.04306
 97 Cu   -0.00235   -0.00276    0.00043
 98 Cu   -0.00560   -0.00648   -0.00555
 99 Cu   -0.00012   -0.00078    0.00334
100 Cu    0.00155   -0.00554   -0.00406
101 Cu    0.00511   -0.00023   -0.01144
102 Cu    0.00818   -0.00567   -0.01027
103 Cu    0.00295   -0.00561   -0.00530
104 Cu    0.00105   -0.00021    0.04557
105 Cu   -0.00090    0.00261    0.03685
106 Cu   -0.01262   -0.00244   -0.03548
107 Cu   -0.00319    0.00280   -0.04524
108 Cu    0.00420    0.00899   -0.00264
109 Cu   -0.00147    0.00285    0.00587
110 Cu   -0.00574   -0.00102    0.00597
111 Cu    0.00493   -0.00234   -0.01109
112 Cu    0.00173    0.00133    0.04268
113 Cu    0.00215   -0.00002    0.04506
114 Cu   -0.00115   -0.01306   -0.04858
115 Cu    0.01269   -0.00485   -0.03953
116 Cu    0.00825   -0.00953   -0.02743
117 Cu    0.00195   -0.00122   -0.00361
118 Cu   -0.00246   -0.00256   -0.00235
119 Cu   -0.00509   -0.00600    0.01060
120 Cu   -0.00330   -0.00453   -0.00472
121 Cu   -0.00131    0.00359   -0.00726
122 H    -0.11013    0.19304   -0.00940
123 H    -0.03081    0.00992   -0.05485
124 H     0.05721    0.00256    0.01464
125 H    -0.02134    0.03505   -0.02752
126 H    -0.00696    0.03444   -0.03047
127 H     0.00655    0.02353    0.01870
128 H    -0.03647   -0.02508   -0.00056
129 H     0.03560   -0.23050    0.06675
130 H    -0.02177   -0.00270    0.00536
131 H     0.01583   -0.01587    0.07866
132 H    -0.01739   -0.03162    0.03727
133 H    -0.22546    0.01472    0.03732
134 H     0.00388    0.00125    0.08037
135 H    -0.08202   -0.14556    0.02668
136 H     0.00380   -0.02639    0.14813
137 H    -0.05763   -0.07173   -0.04774
138 H     0.01157   -0.05824    0.04926
139 O     0.04374   -0.12258    0.05026
140 O     0.01593    0.45259   -0.20391
141 O     0.07293    0.20233   -0.20131
142 O     0.10517   -0.16882    0.05096
143 O    -0.15967    0.23860   -0.11157
144 O     0.25754    0.00403   -0.13932
145 O    -0.33305    0.00791    0.05070
146 O     0.08938    0.22484   -0.03591

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161592    1.469294   14.187711    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444959    3.692035   14.186330    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731818    1.473735   14.194342    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018394    3.693873   14.194337    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295291    4.423529   16.308808    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015056    2.202157   16.304913    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724251    4.426249   16.276975    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439468    2.196648   16.298087    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729942    5.925532   14.193764    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017441    8.146072   14.195389    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296380    5.918477   14.193076    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583939    8.151624   14.183915    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583356    6.655279   16.261167    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295230    8.877413   16.303754    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011585    6.652414   16.305379    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300209    1.468255   14.193380    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586131    3.700435   14.194528    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154667    4.425387   16.275159    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587347    2.199455   16.277097    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160920    5.923223   14.187046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443315    8.144785   14.188414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723914    8.879142   16.276504    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438158    6.648867   16.302018    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153023    8.876112   16.279685    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323397    1.772260   19.695841    ( 0.0000,  0.0000,  0.0000)
  49 H      7.410480    2.661666   18.546868    ( 0.0000,  0.0000,  0.0000)
  50 H      6.116814    2.371526   20.090104    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053441    4.555547   19.678716    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202337    4.497091   18.578035    ( 0.0000,  0.0000,  0.0000)
  53 H      0.786113    4.009497   19.678704    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397066    4.897210   18.534232    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694264    1.426528   20.058627    ( 0.0000,  0.0000,  0.0000)
  56 H      4.614480    3.150089   20.066182    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360891    6.176244   19.664231    ( 0.0000,  0.0000,  0.0000)
  58 H      7.560760    6.921302   18.585349    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799747    6.859752   20.005804    ( 0.0000,  0.0000,  0.0000)
  60 H      3.051620    9.025272   19.661290    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214464    8.881483   18.586549    ( 0.0000,  0.0000,  0.0000)
  62 H      0.789689    8.467761   19.709822    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354731    9.353049   18.543242    ( 0.0000,  0.0000,  0.0000)
  64 H      4.886741    5.937398   20.285649    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814291    7.514170   20.299480    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526947    2.588861   19.552978    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059667    4.453064   19.579991    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332321    0.402946   19.558016    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126720    2.299745   20.446172    ( 0.0000,  0.0000,  0.0000)
  70 O      7.744170    6.942433   19.572280    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062568    8.952873   19.581752    ( 0.0000,  0.0000,  0.0000)
  72 O      1.340148    4.852201   19.545816    ( 0.0000,  0.0000,  0.0000)
  73 O      5.352466    6.742982   20.648087    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.876324    1.472339   14.185250    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155965    3.693875   14.194583    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444647    1.472991   14.197418    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731916    3.690570   14.194463    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009504    4.421670   16.314555    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727065    2.200964   16.316547    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444062    4.427788   16.271016    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.155173    2.198234   16.304219    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447076    5.926399   14.194841    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731531    8.145895   14.200076    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009985    5.917337   14.199194    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292097    8.148628   14.191574    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294825    6.651719   16.287448    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007015    8.873852   16.325849    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727677    6.655071   16.318445    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009378    1.463314   14.201050    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293440    3.695016   14.189304    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868808    4.426867   16.296012    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296054    2.197259   16.284362    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877207    5.920967   14.192447    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160268    8.146715   14.185728    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439951    8.881847   16.285333    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157629    6.656846   16.294954    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.869039    8.879663   16.269612    ( 0.0000,  0.0000,  0.0000)
 122 H      8.086694    1.733478   19.655485    ( 0.0000,  0.0000,  0.0000)
 123 H     15.037968    2.637275   18.577078    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623595    2.499190   20.145752    ( 0.0000,  0.0000,  0.0000)
 125 H     10.389954    4.569687   19.760334    ( 0.0000,  0.0000,  0.0000)
 126 H     11.654706    4.427554   18.543765    ( 0.0000,  0.0000,  0.0000)
 127 H      8.605558    3.923475   19.844987    ( 0.0000,  0.0000,  0.0000)
 128 H     12.286113    1.585688   20.099062    ( 0.0000,  0.0000,  0.0000)
 129 H     12.064435    3.440332   19.966627    ( 0.0000,  0.0000,  0.0000)
 130 H      8.706044    5.557794   19.832147    ( 0.0000,  0.0000,  0.0000)
 131 H     15.066885    7.075423   18.554785    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835009    6.733869   20.054888    ( 0.0000,  0.0000,  0.0000)
 133 H     10.745165    8.980016   19.660084    ( 0.0000,  0.0000,  0.0000)
 134 H     11.912510    8.904035   18.581786    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537124    8.419070   19.672460    ( 0.0000,  0.0000,  0.0000)
 136 H      9.107892    9.347773   18.531710    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357846    5.808153   20.037908    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329528    7.507522   20.093729    ( 0.0000,  0.0000,  0.0000)
 139 O     15.180408    2.612288   19.577653    ( 0.0000,  0.0000,  0.0000)
 140 O     11.559621    4.456244   19.553893    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070829    0.382241   19.544709    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641537    2.475234   20.438104    ( 0.0000,  0.0000,  0.0000)
 143 O     15.181426    7.003589   19.566164    ( 0.0000,  0.0000,  0.0000)
 144 O     11.762187    8.905176   19.586711    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210931    4.700701   20.074140    ( 0.0000,  0.0000,  0.0000)
 146 O     12.826823    6.646570   20.431305    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:44:43  -2.93   +inf  -537.271171    3             
iter:   2  12:45:40  -4.34  -3.05  -537.251050    2             
iter:   3  12:46:37  -3.77  -3.17  -537.222396    3             
iter:   4  12:47:35  -4.48  -3.19  -537.211160    3             
iter:   5  12:48:32  -4.73  -3.28  -537.205938    3             
iter:   6  12:49:29  -4.73  -3.32  -537.202927    3             
iter:   7  12:50:26  -5.09  -3.55  -537.201502    2             
iter:   8  12:51:24  -5.62  -3.70  -537.200015    2             
iter:   9  12:52:21  -5.77  -3.83  -537.199230    2             
iter:  10  12:53:18  -5.73  -3.99  -537.199096    2             
iter:  11  12:54:16  -6.40  -4.13  -537.199315    2             
iter:  12  12:55:13  -6.69  -4.12  -537.199099    2             
iter:  13  12:56:10  -6.69  -4.24  -537.199076    2             
iter:  14  12:57:08  -6.56  -4.42  -537.199116    2             
iter:  15  12:58:05  -7.56  -4.66  -537.199122    2             

Converged after 15 iterations.

Dipole moment: (92.574142, -17.383086, 0.948817) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.189039
Potential:     +923.365903
External:        +0.000000
XC:            -249.678092
Entropy (-ST):   -1.072069
Local:          +21.838141
--------------------------
Free energy:   -537.735157
Extrapolated:  -537.199122

Fermi level: -1.93889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02891    0.35550
  0   592     -2.01303    0.33865
  0   593     -1.91958    0.22594
  0   594     -1.90227    0.20473

  1   591     -2.08343    0.40465
  1   592     -2.01962    0.34577
  1   593     -1.99671    0.32032
  1   594     -1.98506    0.30671


No gap

Forces in eV/Ang:
  0 Cu   -0.00079   -0.00013    0.03609
  1 Cu    0.00067    0.00389    0.04675
  2 Cu    0.00194    0.00020    0.04404
  3 Cu    0.00174    0.00121    0.04604
  4 Cu    0.00633   -0.00748   -0.05241
  5 Cu    0.00840   -0.00626   -0.04249
  6 Cu    0.00118   -0.00648   -0.03049
  7 Cu   -0.00544   -0.01016   -0.03203
  8 Cu   -0.00103    0.00319   -0.00062
  9 Cu   -0.00290    0.00155    0.00281
 10 Cu    0.00108   -0.00093   -0.00265
 11 Cu   -0.00114   -0.00049   -0.00222
 12 Cu    0.00277   -0.00167    0.00715
 13 Cu    0.00430   -0.00009    0.01356
 14 Cu   -0.00227    0.00258    0.01211
 15 Cu   -0.00185    0.00095    0.00951
 16 Cu   -0.00174    0.00118    0.04587
 17 Cu   -0.00237    0.00081    0.03636
 18 Cu    0.00280    0.00016    0.03765
 19 Cu    0.00073   -0.00067    0.04065
 20 Cu   -0.01027   -0.01450   -0.04623
 21 Cu   -0.00736   -0.01005   -0.03392
 22 Cu   -0.00174   -0.00174   -0.03147
 23 Cu   -0.00042   -0.00208    0.00331
 24 Cu    0.00171   -0.00133    0.00109
 25 Cu    0.00056   -0.00126   -0.00076
 26 Cu   -0.00077    0.00156   -0.00006
 27 Cu   -0.00176   -0.00288   -0.00183
 28 Cu   -0.00092    0.00275    0.00739
 29 Cu   -0.00141    0.00079    0.00736
 30 Cu    0.00060   -0.00045    0.04524
 31 Cu   -0.00060    0.00191    0.03702
 32 Cu   -0.00694    0.00206   -0.05745
 33 Cu   -0.00697   -0.00561   -0.05942
 34 Cu    0.00016   -0.00067   -0.00119
 35 Cu   -0.00039   -0.00225   -0.00392
 36 Cu    0.00115    0.00173    0.00363
 37 Cu   -0.00282    0.00077    0.00566
 38 Cu    0.00127    0.00111    0.04360
 39 Cu    0.00148    0.00230    0.04609
 40 Cu   -0.00853   -0.00230   -0.05631
 41 Cu    0.00511   -0.00633   -0.04585
 42 Cu    0.00708   -0.00653   -0.04641
 43 Cu   -0.00126   -0.00160    0.00348
 44 Cu    0.00256   -0.00423    0.00005
 45 Cu   -0.00026   -0.00135    0.00732
 46 Cu   -0.00058   -0.00077    0.00872
 47 Cu    0.00300   -0.00074    0.00619
 48 H    -0.01372    0.01699    0.00826
 49 H     0.00985    0.00324    0.00339
 50 H     0.01536    0.01220    0.00381
 51 H    -0.00523    0.00619    0.00095
 52 H    -0.00309   -0.00315    0.03802
 53 H    -0.02386   -0.03370    0.00231
 54 H     0.00432    0.00116   -0.05359
 55 H     0.01108   -0.00505    0.00924
 56 H     0.01146    0.01423    0.00810
 57 H     0.03235   -0.05062    0.00494
 58 H    -0.00368   -0.01085   -0.02699
 59 H    -0.01026   -0.00700    0.00055
 60 H     0.03513   -0.00532   -0.00755
 61 H     0.00025   -0.00635   -0.03013
 62 H     0.03089    0.04759    0.00308
 63 H     0.00509    0.00088    0.03750
 64 H    -0.00601   -0.01417   -0.00666
 65 H     0.02333   -0.03099    0.01145
 66 O     0.00353   -0.05348   -0.00196
 67 O     0.01725    0.01073   -0.04203
 68 O    -0.04134   -0.04983   -0.03949
 69 O    -0.02085   -0.02406   -0.03748
 70 O     0.00892   -0.00503    0.02397
 71 O    -0.03120    0.03620    0.03707
 72 O     0.04092    0.03413    0.06025
 73 O     0.01475    0.03931   -0.02924
 74 Cu   -0.00020    0.00107    0.03877
 75 Cu    0.00120    0.00274    0.04536
 76 Cu    0.00156    0.00181    0.04292
 77 Cu    0.00056    0.00051    0.04419
 78 Cu   -0.00220   -0.00463   -0.02712
 79 Cu    0.01294   -0.00384   -0.04789
 80 Cu   -0.00522   -0.02252   -0.03842
 81 Cu   -0.00221   -0.00952   -0.01899
 82 Cu   -0.00319    0.00120   -0.00237
 83 Cu    0.00002    0.00057   -0.00696
 84 Cu   -0.00156    0.00191   -0.00900
 85 Cu    0.00231    0.00253   -0.00163
 86 Cu    0.00407    0.00295   -0.00255
 87 Cu    0.00220    0.00297    0.00111
 88 Cu   -0.00325    0.00393   -0.01004
 89 Cu   -0.00884    0.00194   -0.00412
 90 Cu   -0.00144   -0.00106    0.04638
 91 Cu   -0.00019    0.00280    0.03877
 92 Cu    0.00131    0.00179    0.03893
 93 Cu    0.00044   -0.00077    0.04524
 94 Cu   -0.00928   -0.01653   -0.03010
 95 Cu   -0.00155   -0.01045   -0.02209
 96 Cu   -0.01140   -0.00355   -0.03970
 97 Cu   -0.00104   -0.00168   -0.00145
 98 Cu   -0.00332   -0.00459   -0.00564
 99 Cu   -0.00034   -0.00189   -0.00104
100 Cu    0.00100   -0.00361   -0.00337
101 Cu    0.00511   -0.00237   -0.00032
102 Cu    0.00668   -0.00355    0.00001
103 Cu    0.00026   -0.00558   -0.00531
104 Cu    0.00085    0.00006    0.04527
105 Cu   -0.00085    0.00238    0.03761
106 Cu   -0.01224   -0.00155   -0.03695
107 Cu   -0.00388    0.00457   -0.04663
108 Cu    0.00282    0.00464   -0.00570
109 Cu    0.00046    0.00244    0.00242
110 Cu   -0.00487   -0.00045   -0.01106
111 Cu    0.00537    0.00169    0.00025
112 Cu    0.00137    0.00155    0.04195
113 Cu    0.00227   -0.00007    0.04392
114 Cu   -0.00200   -0.01471   -0.05033
115 Cu    0.01186   -0.00615   -0.04187
116 Cu    0.00718   -0.00946   -0.02754
117 Cu    0.00121   -0.00060   -0.00414
118 Cu   -0.00209   -0.00156   -0.00359
119 Cu   -0.00428   -0.00464    0.00846
120 Cu   -0.00195   -0.00489   -0.00855
121 Cu   -0.00490    0.00134    0.00004
122 H    -0.00793    0.03167   -0.00532
123 H    -0.01389    0.00396   -0.04517
124 H     0.04554   -0.00234   -0.00089
125 H    -0.03521    0.01507   -0.00749
126 H     0.00199    0.01341    0.00730
127 H     0.00407   -0.01688   -0.00326
128 H     0.00260    0.01110    0.00612
129 H    -0.01823    0.00468   -0.00878
130 H    -0.00948    0.02168   -0.00878
131 H     0.00934   -0.01302    0.05542
132 H    -0.00357   -0.01203    0.01303
133 H    -0.04795   -0.00053    0.01544
134 H     0.00709   -0.00093    0.04411
135 H    -0.01145   -0.03390    0.00663
136 H     0.00414   -0.01005    0.03937
137 H    -0.01396   -0.01243   -0.01326
138 H     0.00290   -0.01525    0.01533
139 O     0.01480   -0.02528    0.04195
140 O     0.10130    0.01102   -0.02789
141 O     0.00431    0.04570   -0.05822
142 O     0.01056   -0.07850    0.01179
143 O    -0.04045    0.08534   -0.07125
144 O     0.06106    0.02112   -0.06768
145 O    -0.03808    0.00301    0.01295
146 O     0.03871    0.06591   -0.01359

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161571    1.469312   14.187763    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444901    3.691999   14.186424    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731759    1.473691   14.194444    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018299    3.693805   14.194371    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295229    4.423512   16.308847    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014963    2.202078   16.305066    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724121    4.426253   16.277033    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439370    2.196575   16.298271    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729893    5.925471   14.193860    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017388    8.146021   14.195469    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296303    5.918405   14.193059    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583833    8.151597   14.183827    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583241    6.655265   16.261059    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295091    8.877387   16.303809    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011484    6.652430   16.305546    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300098    1.468210   14.193380    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586091    3.700434   14.194530    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154591    4.425418   16.275323    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587290    2.199392   16.276980    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160901    5.923199   14.187163    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443309    8.144728   14.188483    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723805    8.879121   16.276608    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438035    6.648884   16.302234    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152954    8.876071   16.279746    ( 0.0000,  0.0000,  0.0000)
  48 H      0.322408    1.771541   19.695530    ( 0.0000,  0.0000,  0.0000)
  49 H      7.409723    2.661021   18.547030    ( 0.0000,  0.0000,  0.0000)
  50 H      6.117284    2.371354   20.089854    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053423    4.555715   19.678855    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202089    4.497503   18.578221    ( 0.0000,  0.0000,  0.0000)
  53 H      0.785336    4.009452   19.679131    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396390    4.896553   18.534571    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694423    1.426463   20.058661    ( 0.0000,  0.0000,  0.0000)
  56 H      4.614768    3.149839   20.066332    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360703    6.176143   19.664467    ( 0.0000,  0.0000,  0.0000)
  58 H      7.560492    6.921577   18.585324    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799820    6.860532   20.005841    ( 0.0000,  0.0000,  0.0000)
  60 H      3.051753    9.025546   19.661318    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214581    8.881206   18.586739    ( 0.0000,  0.0000,  0.0000)
  62 H      0.789800    8.467741   19.709414    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355007    9.353430   18.543176    ( 0.0000,  0.0000,  0.0000)
  64 H      4.887032    5.937149   20.285978    ( 0.0000,  0.0000,  0.0000)
  65 H      4.814237    7.514139   20.299984    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526149    2.587842   19.552912    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059493    4.453517   19.580119    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332214    0.403201   19.558108    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126771    2.299542   20.446138    ( 0.0000,  0.0000,  0.0000)
  70 O      7.744021    6.943301   19.572222    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062417    8.952907   19.581732    ( 0.0000,  0.0000,  0.0000)
  72 O      1.339508    4.851673   19.545799    ( 0.0000,  0.0000,  0.0000)
  73 O      5.352712    6.743023   20.648367    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.876267    1.472365   14.185128    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155907    3.693880   14.194534    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444609    1.473002   14.197329    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.731911    3.690557   14.194439    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009464    4.421660   16.314602    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727069    2.200883   16.316508    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.444029    4.427758   16.270886    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.155052    2.198118   16.304059    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447026    5.926370   14.194808    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731486    8.145866   14.200025    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009957    5.917321   14.199227    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292088    8.148612   14.191565    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294808    6.651716   16.287330    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007002    8.873811   16.325842    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727663    6.655031   16.318411    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009400    1.463354   14.201032    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293412    3.695033   14.189379    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868679    4.426828   16.296008    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295998    2.197212   16.284443    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877151    5.920935   14.192440    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160212    8.146702   14.185622    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439899    8.881795   16.285282    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157555    6.656845   16.294759    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868958    8.879651   16.269313    ( 0.0000,  0.0000,  0.0000)
 122 H      8.085974    1.733155   19.655542    ( 0.0000,  0.0000,  0.0000)
 123 H     15.036645    2.636669   18.576889    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624137    2.496758   20.144854    ( 0.0000,  0.0000,  0.0000)
 125 H     10.394492    4.569414   19.759833    ( 0.0000,  0.0000,  0.0000)
 126 H     11.656049    4.428546   18.544409    ( 0.0000,  0.0000,  0.0000)
 127 H      8.605519    3.924062   19.845472    ( 0.0000,  0.0000,  0.0000)
 128 H     12.285152    1.583155   20.097463    ( 0.0000,  0.0000,  0.0000)
 129 H     12.066829    3.434657   19.968271    ( 0.0000,  0.0000,  0.0000)
 130 H      8.705987    5.557360   19.832724    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067086    7.075473   18.554653    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835106    6.735073   20.054880    ( 0.0000,  0.0000,  0.0000)
 133 H     10.743996    8.980463   19.659490    ( 0.0000,  0.0000,  0.0000)
 134 H     11.911730    8.904181   18.580981    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536984    8.418679   19.672225    ( 0.0000,  0.0000,  0.0000)
 136 H      9.107593    9.347734   18.531573    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357955    5.809091   20.038567    ( 0.0000,  0.0000,  0.0000)
 138 H     12.329302    7.508616   20.093568    ( 0.0000,  0.0000,  0.0000)
 139 O     15.179127    2.611247   19.577543    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561197    4.456063   19.554625    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070890    0.382233   19.544350    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641801    2.472327   20.437797    ( 0.0000,  0.0000,  0.0000)
 143 O     15.181397    7.003969   19.566055    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761589    8.905720   19.585949    ( 0.0000,  0.0000,  0.0000)
 145 O      9.211261    4.700702   20.073731    ( 0.0000,  0.0000,  0.0000)
 146 O     12.826922    6.648187   20.431240    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:59:41  -4.94   +inf  -537.200721    2             
iter:   2  13:00:38  -6.10  -3.98  -537.199923    2             
iter:   3  13:01:35  -6.25  -4.12  -537.199381    2             
iter:   4  13:02:33  -5.39  -4.16  -537.199563    2             
iter:   5  13:03:31  -6.48  -4.27  -537.199507    2             
iter:   6  13:04:28  -6.09  -4.42  -537.199104    2             
iter:   7  13:05:25  -6.67  -4.63  -537.199077    2             
iter:   8  13:06:23  -6.75  -4.69  -537.199084    2             
iter:   9  13:07:20  -7.83  -4.85  -537.199097    2             

Converged after 9 iterations.

Dipole moment: (92.543124, -17.431624, 0.949643) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.062712
Potential:     +923.249536
External:        +0.000000
XC:            -249.692531
Entropy (-ST):   -1.072054
Local:          +21.842637
--------------------------
Free energy:   -537.735124
Extrapolated:  -537.199097

Fermi level: -1.93828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02829    0.35549
  0   592     -2.01244    0.33867
  0   593     -1.91897    0.22593
  0   594     -1.90161    0.20467

  1   591     -2.08286    0.40468
  1   592     -2.01898    0.34574
  1   593     -1.99604    0.32026
  1   594     -1.98441    0.30666


No gap

Forces in eV/Ang:
  0 Cu   -0.00102   -0.00014    0.03432
  1 Cu    0.00104    0.00390    0.04552
  2 Cu    0.00212   -0.00007    0.04285
  3 Cu    0.00131    0.00153    0.04367
  4 Cu    0.00618   -0.00794   -0.05040
  5 Cu    0.00803   -0.00692   -0.03988
  6 Cu    0.00196   -0.00743   -0.02961
  7 Cu   -0.00464   -0.01040   -0.02963
  8 Cu   -0.00087    0.00231   -0.00036
  9 Cu   -0.00234    0.00140    0.00410
 10 Cu    0.00122   -0.00056   -0.00220
 11 Cu   -0.00111   -0.00049   -0.00019
 12 Cu    0.00082   -0.00155    0.00810
 13 Cu    0.00322    0.00161    0.00960
 14 Cu   -0.00105    0.00119    0.00928
 15 Cu   -0.00175    0.00233    0.00725
 16 Cu   -0.00101    0.00082    0.04545
 17 Cu   -0.00186    0.00068    0.03787
 18 Cu    0.00207    0.00015    0.03530
 19 Cu    0.00052   -0.00064    0.03944
 20 Cu   -0.00961   -0.01364   -0.04470
 21 Cu   -0.00709   -0.00976   -0.03232
 22 Cu   -0.00117   -0.00166   -0.03199
 23 Cu   -0.00017   -0.00166    0.00418
 24 Cu    0.00217   -0.00121    0.00097
 25 Cu   -0.00015   -0.00026    0.00042
 26 Cu   -0.00186    0.00158    0.00061
 27 Cu   -0.00175   -0.00281    0.00114
 28 Cu    0.00026    0.00234    0.00327
 29 Cu   -0.00034   -0.00045    0.00532
 30 Cu    0.00102   -0.00003    0.04569
 31 Cu   -0.00049    0.00216    0.03819
 32 Cu   -0.00731    0.00186   -0.05703
 33 Cu   -0.00764   -0.00507   -0.05811
 34 Cu   -0.00033   -0.00101   -0.00068
 35 Cu   -0.00192   -0.00252   -0.00430
 36 Cu    0.00212   -0.00093   -0.00063
 37 Cu   -0.00274    0.00095    0.00402
 38 Cu    0.00085    0.00141    0.04229
 39 Cu    0.00082    0.00176    0.04447
 40 Cu   -0.00886   -0.00266   -0.05415
 41 Cu    0.00451   -0.00580   -0.04335
 42 Cu    0.00554   -0.00579   -0.04479
 43 Cu   -0.00045   -0.00106    0.00211
 44 Cu    0.00217   -0.00371   -0.00086
 45 Cu    0.00051   -0.00049    0.00338
 46 Cu    0.00072   -0.00143    0.00498
 47 Cu    0.00193    0.00062    0.00403
 48 H    -0.00935    0.01150    0.00883
 49 H     0.01030    0.00345   -0.00103
 50 H     0.01361    0.01165    0.00457
 51 H    -0.00809    0.00649    0.00154
 52 H    -0.00222   -0.00250    0.03571
 53 H    -0.02535   -0.03694    0.00140
 54 H     0.00456    0.00107   -0.06548
 55 H     0.00836   -0.00678    0.00786
 56 H     0.01059    0.01273    0.00882
 57 H     0.02661   -0.04274    0.00309
 58 H    -0.00278   -0.01099   -0.02588
 59 H    -0.01198   -0.00737    0.00141
 60 H     0.02809   -0.00537   -0.00789
 61 H    -0.00027   -0.00668   -0.03397
 62 H     0.03143    0.04819    0.00393
 63 H     0.00538    0.00079    0.04222
 64 H    -0.00310   -0.00784   -0.00456
 65 H     0.02414   -0.03284    0.01165
 66 O    -0.00948   -0.03937    0.00658
 67 O     0.02192    0.01336   -0.04089
 68 O    -0.03830   -0.05201   -0.04700
 69 O    -0.02137   -0.01485   -0.03475
 70 O     0.01296   -0.00183    0.02495
 71 O    -0.02338    0.03229    0.04244
 72 O     0.03583    0.04031    0.07299
 73 O     0.00948    0.03336   -0.02923
 74 Cu   -0.00053    0.00107    0.04127
 75 Cu    0.00135    0.00329    0.04662
 76 Cu    0.00124    0.00186    0.04525
 77 Cu    0.00003    0.00085    0.04647
 78 Cu   -0.00234   -0.00493   -0.02780
 79 Cu    0.01277   -0.00426   -0.04828
 80 Cu   -0.00481   -0.02222   -0.03798
 81 Cu   -0.00220   -0.01023   -0.01738
 82 Cu   -0.00316    0.00004   -0.00186
 83 Cu    0.00158   -0.00008   -0.00651
 84 Cu   -0.00002    0.00096   -0.00648
 85 Cu    0.00163    0.00164   -0.00006
 86 Cu    0.00171    0.00156   -0.00217
 87 Cu   -0.00005    0.00395   -0.00273
 88 Cu   -0.00320    0.00140   -0.00358
 89 Cu   -0.00581    0.00422   -0.00023
 90 Cu   -0.00065   -0.00067    0.04721
 91 Cu    0.00031    0.00177    0.03892
 92 Cu    0.00116    0.00192    0.04141
 93 Cu    0.00086   -0.00131    0.04727
 94 Cu   -0.00897   -0.01670   -0.02884
 95 Cu   -0.00096   -0.01005   -0.02291
 96 Cu   -0.01108   -0.00304   -0.03936
 97 Cu   -0.00007   -0.00153   -0.00094
 98 Cu   -0.00261   -0.00310   -0.00427
 99 Cu   -0.00049   -0.00095   -0.00191
100 Cu    0.00062   -0.00240   -0.00404
101 Cu    0.00328   -0.00149    0.00003
102 Cu    0.00519   -0.00345   -0.00578
103 Cu   -0.00015   -0.00437   -0.00439
104 Cu    0.00108   -0.00006    0.04597
105 Cu   -0.00047    0.00323    0.03679
106 Cu   -0.01229   -0.00220   -0.03472
107 Cu   -0.00437    0.00425   -0.04810
108 Cu    0.00182    0.00287   -0.00410
109 Cu    0.00092    0.00184    0.00237
110 Cu   -0.00213   -0.00071   -0.00184
111 Cu    0.00581    0.00176   -0.00411
112 Cu    0.00124    0.00149    0.04409
113 Cu    0.00177   -0.00045    0.04674
114 Cu   -0.00243   -0.01452   -0.05121
115 Cu    0.01205   -0.00587   -0.04212
116 Cu    0.00677   -0.00932   -0.02957
117 Cu    0.00049    0.00020   -0.00472
118 Cu   -0.00111   -0.00093   -0.00265
119 Cu   -0.00307   -0.00362    0.00565
120 Cu   -0.00164   -0.00492   -0.00312
121 Cu   -0.00489    0.00086   -0.00052
122 H    -0.00078    0.02110   -0.00485
123 H    -0.01269    0.00377   -0.04417
124 H     0.04749   -0.00075   -0.00252
125 H    -0.02738    0.01339   -0.00815
126 H     0.00063    0.01335    0.00796
127 H     0.00399   -0.01730   -0.00438
128 H     0.00394    0.01309    0.00650
129 H    -0.01502    0.00342   -0.00589
130 H    -0.00842    0.02056   -0.00964
131 H     0.00873   -0.01303    0.05399
132 H    -0.00349   -0.01115    0.01189
133 H    -0.03687   -0.00161    0.01381
134 H     0.00646   -0.00148    0.04231
135 H    -0.00673   -0.02749    0.00542
136 H     0.00512   -0.00907    0.03193
137 H    -0.01167   -0.00730   -0.01126
138 H     0.00253   -0.01383    0.01337
139 O     0.00749   -0.02110    0.04053
140 O     0.04452    0.04621   -0.03824
141 O     0.00720    0.03484   -0.04786
142 O    -0.02791   -0.02195    0.00234
143 O    -0.03222    0.07435   -0.06729
144 O     0.04740    0.01811   -0.06283
145 O    -0.06569    0.00522    0.02044
146 O     0.03025    0.04560   -0.00963

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H     H             |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161499    1.469336   14.187882    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444674    3.692145   14.187002    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731814    1.473527   14.194406    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018086    3.693816   14.194661    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295112    4.423365   16.309555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015276    2.202257   16.305858    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724152    4.426246   16.278253    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439174    2.196846   16.299066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729781    5.925342   14.194448    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017488    8.145815   14.195759    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296099    5.918490   14.193480    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583600    8.151734   14.184365    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583008    6.654928   16.260993    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295226    8.877470   16.304007    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011597    6.652384   16.305934    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300020    1.467996   14.193545    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585550    3.699995   14.194086    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154794    4.425080   16.275668    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586820    2.199402   16.277601    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160960    5.923011   14.187175    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443438    8.144279   14.188588    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724006    8.879027   16.277360    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438343    6.648738   16.302736    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153226    8.876361   16.280132    ( 0.0000,  0.0000,  0.0000)
  48 H      0.322615    1.771190   19.696139    ( 0.0000,  0.0000,  0.0000)
  49 H      7.410148    2.661017   18.546839    ( 0.0000,  0.0000,  0.0000)
  50 H      6.118884    2.372333   20.090350    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054543    4.558136   19.679252    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202853    4.499282   18.578818    ( 0.0000,  0.0000,  0.0000)
  53 H      0.785476    4.009039   19.679286    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396832    4.896730   18.533482    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694313    1.425484   20.058016    ( 0.0000,  0.0000,  0.0000)
  56 H      4.615967    3.151180   20.067418    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360536    6.176198   19.663889    ( 0.0000,  0.0000,  0.0000)
  58 H      7.560144    6.921217   18.585063    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797983    6.859988   20.005495    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052478    9.025319   19.660792    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214226    8.880920   18.585897    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790681    8.468681   19.710274    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356273    9.352789   18.543199    ( 0.0000,  0.0000,  0.0000)
  64 H      4.887444    5.937803   20.283795    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815743    7.513662   20.298895    ( 0.0000,  0.0000,  0.0000)
  66 O      7.524486    2.586675   19.553180    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060500    4.455665   19.579248    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332036    0.403319   19.557314    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126909    2.300503   20.444182    ( 0.0000,  0.0000,  0.0000)
  70 O      7.743760    6.942625   19.572641    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063640    8.954249   19.582356    ( 0.0000,  0.0000,  0.0000)
  72 O      1.340380    4.852549   19.546760    ( 0.0000,  0.0000,  0.0000)
  73 O      5.354747    6.743091   20.646011    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875798    1.472146   14.185296    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156151    3.693792   14.194011    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444727    1.472957   14.196881    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732235    3.690767   14.194529    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009667    4.421554   16.314563    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727091    2.201300   16.316143    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443747    4.427686   16.270833    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154671    2.198593   16.304019    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447138    5.926226   14.194664    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731394    8.145630   14.199587    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010115    5.917209   14.198804    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292249    8.148347   14.191286    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295052    6.651431   16.287543    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007403    8.873665   16.325024    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727517    6.654487   16.317772    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009634    1.463467   14.200640    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293694    3.695198   14.189534    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868512    4.426681   16.295184    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296540    2.197519   16.284167    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877027    5.921044   14.191907    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160075    8.146667   14.185560    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439552    8.881471   16.285417    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157292    6.656216   16.294404    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868348    8.879528   16.269816    ( 0.0000,  0.0000,  0.0000)
 122 H      8.086884    1.733237   19.654928    ( 0.0000,  0.0000,  0.0000)
 123 H     15.036206    2.636240   18.575500    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628376    2.495839   20.145009    ( 0.0000,  0.0000,  0.0000)
 125 H     10.397075    4.570641   19.759013    ( 0.0000,  0.0000,  0.0000)
 126 H     11.658677    4.430464   18.543494    ( 0.0000,  0.0000,  0.0000)
 127 H      8.604338    3.923487   19.844934    ( 0.0000,  0.0000,  0.0000)
 128 H     12.287376    1.582311   20.097460    ( 0.0000,  0.0000,  0.0000)
 129 H     12.069572    3.432257   19.969246    ( 0.0000,  0.0000,  0.0000)
 130 H      8.703544    5.559230   19.832525    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067436    7.074284   18.555484    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836011    6.735568   20.054918    ( 0.0000,  0.0000,  0.0000)
 133 H     10.744519    8.980325   19.659883    ( 0.0000,  0.0000,  0.0000)
 134 H     11.913143    8.903961   18.581252    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537913    8.418509   19.672268    ( 0.0000,  0.0000,  0.0000)
 136 H      9.108345    9.347375   18.531208    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358301    5.811298   20.038294    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330055    7.509838   20.093799    ( 0.0000,  0.0000,  0.0000)
 139 O     15.178607    2.611096   19.577988    ( 0.0000,  0.0000,  0.0000)
 140 O     11.564373    4.459218   19.553253    ( 0.0000,  0.0000,  0.0000)
 141 O      9.071087    0.382262   19.543781    ( 0.0000,  0.0000,  0.0000)
 142 O     12.644431    2.469825   20.438353    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182130    7.004974   19.565187    ( 0.0000,  0.0000,  0.0000)
 144 O     11.762470    8.906739   19.584728    ( 0.0000,  0.0000,  0.0000)
 145 O      9.207921    4.701579   20.074788    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827940    6.649717   20.431610    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:56  -4.58   +inf  -537.207478    3             
iter:   2  13:09:53  -4.93  -3.43  -537.205843    2             
iter:   3  13:10:51  -5.74  -3.49  -537.201031    2             
iter:   4  13:11:48  -5.45  -3.91  -537.200517    3             
iter:   5  13:12:45  -6.13  -4.12  -537.200407    2             
iter:   6  13:13:43  -6.40  -4.24  -537.200216    2             
iter:   7  13:14:40  -6.20  -4.39  -537.200247    2             
iter:   8  13:15:37  -7.00  -4.51  -537.200248    2             
iter:   9  13:16:35  -6.53  -4.60  -537.200156    2             
iter:  10  13:17:32  -7.40  -4.83  -537.200173    2             

Converged after 10 iterations.

Dipole moment: (92.487652, -17.600200, 0.950210) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.482746
Potential:     +923.580660
External:        +0.000000
XC:            -249.593534
Entropy (-ST):   -1.072047
Local:          +21.831471
--------------------------
Free energy:   -537.736196
Extrapolated:  -537.200173

Fermi level: -1.93834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02828    0.35542
  0   592     -2.01257    0.33875
  0   593     -1.91899    0.22589
  0   594     -1.90164    0.20464

  1   591     -2.08299    0.40473
  1   592     -2.01900    0.34569
  1   593     -1.99606    0.32021
  1   594     -1.98442    0.30660


No gap

Forces in eV/Ang:
  0 Cu   -0.00117   -0.00015    0.03597
  1 Cu    0.00121    0.00380    0.04652
  2 Cu    0.00132   -0.00013    0.04378
  3 Cu    0.00086    0.00139    0.04532
  4 Cu    0.00519   -0.00758   -0.04885
  5 Cu    0.00774   -0.00697   -0.03930
  6 Cu    0.00033   -0.00762   -0.03012
  7 Cu   -0.00535   -0.01089   -0.02981
  8 Cu    0.00200    0.00103   -0.00194
  9 Cu    0.00114   -0.00083    0.00059
 10 Cu   -0.00051    0.00009    0.00053
 11 Cu   -0.00234   -0.00087    0.00019
 12 Cu    0.00122   -0.00071    0.00382
 13 Cu   -0.00029    0.00037    0.00546
 14 Cu    0.00053    0.00130    0.00154
 15 Cu    0.00337   -0.00189    0.00234
 16 Cu   -0.00065    0.00081    0.04557
 17 Cu   -0.00133    0.00084    0.03675
 18 Cu    0.00203    0.00019    0.03698
 19 Cu    0.00080   -0.00055    0.04064
 20 Cu   -0.00997   -0.01392   -0.04414
 21 Cu   -0.00791   -0.00958   -0.03059
 22 Cu   -0.00236   -0.00139   -0.03218
 23 Cu    0.00054   -0.00254    0.00123
 24 Cu   -0.00077   -0.00017   -0.00063
 25 Cu    0.00010   -0.00295   -0.00236
 26 Cu   -0.00041   -0.00031   -0.00316
 27 Cu   -0.00096   -0.00240    0.00250
 28 Cu   -0.00299    0.00102    0.00439
 29 Cu   -0.00166   -0.00035    0.00471
 30 Cu    0.00154   -0.00002    0.04578
 31 Cu    0.00021    0.00184    0.03718
 32 Cu   -0.00755    0.00137   -0.05766
 33 Cu   -0.00688   -0.00540   -0.05755
 34 Cu   -0.00251    0.00059   -0.00072
 35 Cu    0.00076    0.00036   -0.00064
 36 Cu    0.00201    0.00472    0.00358
 37 Cu   -0.00051    0.00203    0.00113
 38 Cu    0.00025    0.00142    0.04300
 39 Cu    0.00036    0.00202    0.04586
 40 Cu   -0.00828   -0.00257   -0.05536
 41 Cu    0.00477   -0.00645   -0.04253
 42 Cu    0.00652   -0.00639   -0.04376
 43 Cu    0.00012   -0.00002    0.00284
 44 Cu    0.00217   -0.00053   -0.00021
 45 Cu   -0.00093   -0.00002    0.00283
 46 Cu   -0.00107    0.00107    0.00456
 47 Cu    0.00125   -0.00353   -0.00147
 48 H    -0.01611    0.02402    0.00412
 49 H     0.00649    0.00325    0.00879
 50 H     0.00438    0.00779   -0.00209
 51 H    -0.00466    0.00701   -0.00317
 52 H     0.00324   -0.00011   -0.01205
 53 H     0.00135    0.00224   -0.00216
 54 H     0.00409    0.00037   -0.00352
 55 H     0.01636    0.02365    0.00885
 56 H     0.00213    0.01473   -0.00628
 57 H     0.02745   -0.03704    0.00691
 58 H     0.00519   -0.01040   -0.00040
 59 H     0.00730   -0.00726   -0.00348
 60 H     0.03956   -0.00135    0.00109
 61 H     0.00245   -0.00025    0.00560
 62 H     0.01248    0.02077    0.00267
 63 H     0.00212   -0.00044    0.01531
 64 H     0.00435   -0.01003   -0.00339
 65 H     0.01866   -0.00987    0.00567
 66 O     0.01076   -0.04552   -0.00787
 67 O     0.00469    0.00712    0.01924
 68 O    -0.01076   -0.01612   -0.01350
 69 O    -0.01576   -0.05375   -0.00988
 70 O    -0.00937    0.01135   -0.00390
 71 O    -0.04406    0.01927   -0.01058
 72 O     0.00395   -0.00628    0.00470
 73 O    -0.00503    0.01399   -0.00578
 74 Cu   -0.00035    0.00111    0.03904
 75 Cu    0.00116    0.00295    0.04506
 76 Cu    0.00202    0.00205    0.04354
 77 Cu    0.00054    0.00047    0.04423
 78 Cu   -0.00128   -0.00463   -0.02947
 79 Cu    0.01238   -0.00397   -0.04947
 80 Cu   -0.00432   -0.02205   -0.03902
 81 Cu   -0.00157   -0.00999   -0.02049
 82 Cu    0.00033    0.00197   -0.00090
 83 Cu   -0.00115   -0.00018   -0.00456
 84 Cu   -0.00123    0.00088   -0.00160
 85 Cu    0.00061    0.00027   -0.00144
 86 Cu    0.00075    0.00411   -0.00368
 87 Cu    0.00023   -0.00233   -0.00273
 88 Cu   -0.00233    0.00183   -0.00852
 89 Cu   -0.00466   -0.00152   -0.00320
 90 Cu   -0.00122   -0.00073    0.04606
 91 Cu   -0.00039    0.00220    0.03855
 92 Cu    0.00142    0.00191    0.03893
 93 Cu    0.00058   -0.00096    0.04532
 94 Cu   -0.00861   -0.01638   -0.03169
 95 Cu   -0.00113   -0.01047   -0.02439
 96 Cu   -0.01049   -0.00351   -0.04076
 97 Cu   -0.00161   -0.00106   -0.00105
 98 Cu   -0.00237   -0.00130   -0.00017
 99 Cu   -0.00027   -0.00030    0.00117
100 Cu    0.00143   -0.00121   -0.00111
101 Cu    0.00224    0.00162   -0.00561
102 Cu    0.00212   -0.00410   -0.00472
103 Cu    0.00192    0.00085   -0.00448
104 Cu    0.00053   -0.00013    0.04511
105 Cu   -0.00122    0.00286    0.03707
106 Cu   -0.01155   -0.00205   -0.03655
107 Cu   -0.00410    0.00375   -0.04883
108 Cu    0.00094    0.00246   -0.00196
109 Cu   -0.00034    0.00095   -0.00046
110 Cu   -0.00457   -0.00086   -0.00160
111 Cu    0.00029   -0.00303   -0.00084
112 Cu    0.00185    0.00132    0.04190
113 Cu    0.00244   -0.00010    0.04425
114 Cu   -0.00298   -0.01367   -0.05187
115 Cu    0.01172   -0.00603   -0.04404
116 Cu    0.00732   -0.00920   -0.03083
117 Cu    0.00027   -0.00179   -0.00235
118 Cu   -0.00100   -0.00048   -0.00019
119 Cu   -0.00116   -0.00279    0.00064
120 Cu   -0.00061   -0.00031   -0.00428
121 Cu    0.00042    0.00086   -0.00423
122 H    -0.01002    0.02420   -0.00163
123 H    -0.00280    0.00226    0.01080
124 H     0.01321   -0.00238    0.00346
125 H    -0.03204    0.01804   -0.00474
126 H     0.00091    0.01421   -0.00902
127 H     0.00297    0.00575   -0.00085
128 H    -0.00586   -0.02076   -0.00937
129 H    -0.00510    0.00795   -0.00618
130 H    -0.01262   -0.00244   -0.00565
131 H     0.00105   -0.00322   -0.00134
132 H    -0.00458   -0.00474    0.01187
133 H    -0.02142    0.00133    0.00430
134 H     0.00870    0.00066   -0.00151
135 H    -0.01214   -0.03064    0.00457
136 H     0.00536   -0.00975    0.02477
137 H    -0.01067   -0.01478   -0.01205
138 H     0.00988   -0.01023    0.01444
139 O     0.01361   -0.03086   -0.01815
140 O    -0.01449   -0.01312    0.01859
141 O     0.01447    0.03720   -0.03654
142 O    -0.01887    0.06624   -0.01306
143 O    -0.02710    0.05011   -0.00588
144 O     0.02634    0.00697   -0.00235
145 O     0.01554   -0.00800   -0.00444
146 O     0.02610    0.05139   -0.00807

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161667    1.469694   14.187620    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444615    3.692434   14.187143    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732009    1.473645   14.194104    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018078    3.693895   14.194540    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295319    4.423561   16.309690    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015709    2.202683   16.306127    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724402    4.426618   16.278082    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439318    2.197106   16.299214    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729907    5.925315   14.194733    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017824    8.145823   14.195699    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296215    5.918490   14.193282    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583713    8.152037   14.184264    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582904    6.655018   16.260546    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295348    8.877796   16.303945    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011785    6.652551   16.305961    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300127    1.468119   14.193347    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585717    3.699940   14.193859    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155240    4.425363   16.275430    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586820    2.199668   16.277630    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161038    5.923118   14.187229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443794    8.144136   14.188341    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724242    8.879092   16.277488    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438640    6.648956   16.302722    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153531    8.876547   16.279993    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324119    1.774057   19.697712    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413319    2.662850   18.546814    ( 0.0000,  0.0000,  0.0000)
  50 H      6.118650    2.373872   20.091653    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054756    4.559294   19.678889    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204021    4.500080   18.578883    ( 0.0000,  0.0000,  0.0000)
  53 H      0.787197    4.009321   19.678227    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398887    4.898259   18.533033    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694474    1.425484   20.058009    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616637    3.153864   20.067502    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362258    6.174667   19.663475    ( 0.0000,  0.0000,  0.0000)
  58 H      7.563594    6.918485   18.584431    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798838    6.857937   20.005194    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053810    9.025725   19.660460    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213971    8.881994   18.585873    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790893    8.469415   19.711761    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356643    9.351458   18.544590    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889296    5.937980   20.283296    ( 0.0000,  0.0000,  0.0000)
  65 H      4.819556    7.514115   20.298937    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526284    2.586140   19.553396    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061660    4.457260   19.579926    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331978    0.402740   19.556969    ( 0.0000,  0.0000,  0.0000)
  69 O      5.125600    2.300698   20.442758    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745990    6.939988   19.573166    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063216    8.957864   19.581994    ( 0.0000,  0.0000,  0.0000)
  72 O      1.342710    4.852376   19.546077    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357276    6.743554   20.645762    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875767    1.472298   14.185125    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156313    3.693834   14.193323    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444831    1.473205   14.196395    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732569    3.691009   14.194227    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010093    4.421884   16.313793    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727407    2.201635   16.315483    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443800    4.427956   16.269509    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154574    2.198996   16.303832    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447292    5.926196   14.194348    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731178    8.145480   14.199287    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010192    5.917233   14.198578    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292510    8.148235   14.190836    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295580    6.651717   16.286830    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008059    8.873589   16.324230    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727919    6.654650   16.317073    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009873    1.463873   14.200178    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293888    3.695608   14.189455    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868524    4.426865   16.295646    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297078    2.197578   16.283492    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877337    5.920937   14.191503    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160093    8.146753   14.185439    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439712    8.881449   16.285496    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157536    6.656266   16.293648    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868288    8.879773   16.269420    ( 0.0000,  0.0000,  0.0000)
 122 H      8.089390    1.734904   19.654317    ( 0.0000,  0.0000,  0.0000)
 123 H     15.038546    2.637977   18.575760    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628629    2.500361   20.148529    ( 0.0000,  0.0000,  0.0000)
 125 H     10.385209    4.573968   19.759453    ( 0.0000,  0.0000,  0.0000)
 126 H     11.656389    4.430735   18.541999    ( 0.0000,  0.0000,  0.0000)
 127 H      8.605994    3.920792   19.845047    ( 0.0000,  0.0000,  0.0000)
 128 H     12.289215    1.587141   20.100707    ( 0.0000,  0.0000,  0.0000)
 129 H     12.063535    3.444282   19.964959    ( 0.0000,  0.0000,  0.0000)
 130 H      8.704146    5.559781   19.832369    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067279    7.073554   18.555676    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836507    6.733255   20.055918    ( 0.0000,  0.0000,  0.0000)
 133 H     10.745425    8.979448   19.661583    ( 0.0000,  0.0000,  0.0000)
 134 H     11.916850    8.903403   18.582205    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539296    8.418637   19.672581    ( 0.0000,  0.0000,  0.0000)
 136 H      9.110627    9.346697   18.533044    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357934    5.810131   20.036500    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330986    7.508458   20.095104    ( 0.0000,  0.0000,  0.0000)
 139 O     15.183512    2.612961   19.577271    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562502    4.458755   19.551858    ( 0.0000,  0.0000,  0.0000)
 141 O      9.069805    0.382654   19.543076    ( 0.0000,  0.0000,  0.0000)
 142 O     12.644296    2.476125   20.439189    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182016    7.006913   19.566151    ( 0.0000,  0.0000,  0.0000)
 144 O     11.766095    8.907046   19.586527    ( 0.0000,  0.0000,  0.0000)
 145 O      9.208462    4.700447   20.076043    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829730    6.647054   20.430758    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:08  -4.27   +inf  -537.207914    3             
iter:   2  13:20:05  -5.01  -3.41  -537.206144    3             
iter:   3  13:21:02  -5.68  -3.49  -537.202592    2             
iter:   4  13:22:00  -5.16  -3.74  -537.201419    3             
iter:   5  13:22:57  -5.79  -3.88  -537.200862    3             
iter:   6  13:23:54  -6.03  -4.07  -537.200736    2             
iter:   7  13:24:52  -6.27  -4.20  -537.200660    2             
iter:   8  13:25:49  -6.79  -4.33  -537.200555    2             
iter:   9  13:26:47  -6.82  -4.49  -537.200522    2             
iter:  10  13:27:44  -7.38  -4.62  -537.200566    2             
iter:  11  13:28:41  -7.98  -4.71  -537.200545    2             

Converged after 11 iterations.

Dipole moment: (92.515848, -17.926342, 0.953579) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.407925
Potential:     +923.527966
External:        +0.000000
XC:            -249.641325
Entropy (-ST):   -1.072090
Local:          +21.856784
--------------------------
Free energy:   -537.736590
Extrapolated:  -537.200545

Fermi level: -1.93730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02726    0.35543
  0   592     -2.01147    0.33868
  0   593     -1.91800    0.22595
  0   594     -1.90067    0.20473

  1   591     -2.08185    0.40465
  1   592     -2.01799    0.34573
  1   593     -1.99528    0.32051
  1   594     -1.98353    0.30679


No gap

Forces in eV/Ang:
  0 Cu   -0.00103   -0.00025    0.03604
  1 Cu    0.00131    0.00374    0.04661
  2 Cu    0.00108   -0.00012    0.04348
  3 Cu    0.00076    0.00137    0.04542
  4 Cu    0.00508   -0.00699   -0.04939
  5 Cu    0.00793   -0.00713   -0.04011
  6 Cu   -0.00014   -0.00723   -0.03121
  7 Cu   -0.00546   -0.01100   -0.03062
  8 Cu    0.00269   -0.00126   -0.00081
  9 Cu    0.00226   -0.00214   -0.00170
 10 Cu   -0.00116   -0.00044    0.00243
 11 Cu   -0.00152   -0.00092   -0.00124
 12 Cu    0.00364   -0.00187    0.00451
 13 Cu   -0.00292   -0.00224    0.00490
 14 Cu   -0.00138   -0.00177    0.00624
 15 Cu    0.00299   -0.00254    0.00252
 16 Cu   -0.00046    0.00098    0.04547
 17 Cu   -0.00109    0.00083    0.03622
 18 Cu    0.00209    0.00030    0.03719
 19 Cu    0.00097   -0.00055    0.04070
 20 Cu   -0.01001   -0.01414   -0.04525
 21 Cu   -0.00835   -0.00947   -0.03121
 22 Cu   -0.00277   -0.00134   -0.03372
 23 Cu    0.00065   -0.00148   -0.00307
 24 Cu   -0.00221   -0.00034   -0.00142
 25 Cu    0.00009   -0.00300   -0.00369
 26 Cu   -0.00087   -0.00237   -0.00429
 27 Cu    0.00253   -0.00207    0.00416
 28 Cu   -0.00262    0.00125    0.00505
 29 Cu   -0.00137    0.00132    0.00524
 30 Cu    0.00169   -0.00018    0.04542
 31 Cu    0.00048    0.00184    0.03670
 32 Cu   -0.00762    0.00143   -0.05939
 33 Cu   -0.00639   -0.00491   -0.05848
 34 Cu   -0.00332    0.00059   -0.00056
 35 Cu   -0.00027    0.00163   -0.00083
 36 Cu    0.00016    0.00080    0.00308
 37 Cu    0.00146    0.00250    0.00274
 38 Cu    0.00007    0.00139    0.04288
 39 Cu    0.00043    0.00203    0.04592
 40 Cu   -0.00774   -0.00297   -0.05659
 41 Cu    0.00523   -0.00704   -0.04268
 42 Cu    0.00706   -0.00608   -0.04369
 43 Cu    0.00138    0.00009   -0.00046
 44 Cu    0.00147    0.00103    0.00025
 45 Cu   -0.00187    0.00260   -0.00102
 46 Cu   -0.00109    0.00164    0.00396
 47 Cu    0.00431   -0.00052   -0.00507
 48 H     0.02321   -0.03269    0.00066
 49 H     0.00312    0.00018    0.01154
 50 H    -0.01840   -0.00620   -0.00061
 51 H     0.01439    0.00409   -0.00204
 52 H     0.00315   -0.00108    0.00325
 53 H    -0.00364   -0.01032   -0.00243
 54 H     0.00547    0.00016   -0.01018
 55 H    -0.00488    0.00863   -0.01356
 56 H    -0.00851   -0.00160   -0.01123
 57 H    -0.03080    0.05348    0.00514
 58 H     0.01161   -0.01048    0.02568
 59 H     0.02342   -0.00576   -0.00946
 60 H    -0.02680    0.00705    0.01013
 61 H     0.00552    0.00368    0.00198
 62 H    -0.00719   -0.00766    0.00178
 63 H    -0.00245   -0.00039   -0.03346
 64 H     0.01090    0.00778    0.00452
 65 H     0.00141    0.01229   -0.00341
 66 O    -0.01540    0.02067   -0.01283
 67 O    -0.01413    0.00655   -0.00205
 68 O     0.01381    0.00899    0.04242
 69 O     0.04584    0.00139    0.01520
 70 O    -0.02823    0.00317   -0.02570
 71 O     0.03431   -0.01979   -0.00642
 72 O     0.00351    0.03296    0.01622
 73 O    -0.01011   -0.01993   -0.01112
 74 Cu   -0.00032    0.00096    0.03805
 75 Cu    0.00103    0.00287    0.04416
 76 Cu    0.00220    0.00190    0.04272
 77 Cu    0.00067    0.00047    0.04331
 78 Cu   -0.00066   -0.00472   -0.03221
 79 Cu    0.01251   -0.00426   -0.05104
 80 Cu   -0.00392   -0.02173   -0.04095
 81 Cu   -0.00146   -0.01036   -0.02173
 82 Cu    0.00090    0.00173   -0.00081
 83 Cu   -0.00246   -0.00037   -0.00199
 84 Cu   -0.00100   -0.00090    0.00095
 85 Cu   -0.00007   -0.00115   -0.00193
 86 Cu    0.00126    0.00115   -0.00173
 87 Cu    0.00001   -0.00093   -0.00161
 88 Cu   -0.00413    0.00086   -0.00461
 89 Cu   -0.00534   -0.00007   -0.00415
 90 Cu   -0.00150   -0.00069    0.04536
 91 Cu   -0.00078    0.00226    0.03809
 92 Cu    0.00137    0.00200    0.03785
 93 Cu    0.00038   -0.00088    0.04439
 94 Cu   -0.00877   -0.01631   -0.03296
 95 Cu   -0.00081   -0.01013   -0.02674
 96 Cu   -0.01006   -0.00309   -0.04183
 97 Cu   -0.00195    0.00016   -0.00314
 98 Cu   -0.00045    0.00153   -0.00084
 99 Cu    0.00026    0.00107   -0.00089
100 Cu    0.00075    0.00105   -0.00140
101 Cu    0.00272   -0.00152   -0.00117
102 Cu    0.00158    0.00002   -0.00772
103 Cu   -0.00080   -0.00284   -0.00420
104 Cu    0.00021   -0.00019    0.04435
105 Cu   -0.00149    0.00281    0.03657
106 Cu   -0.01129   -0.00222   -0.03782
107 Cu   -0.00454    0.00363   -0.05116
108 Cu    0.00026   -0.00046   -0.00107
109 Cu    0.00020   -0.00056   -0.00115
110 Cu   -0.00300   -0.00192   -0.00689
111 Cu    0.00117   -0.00030   -0.00164
112 Cu    0.00205    0.00145    0.04125
113 Cu    0.00255   -0.00011    0.04329
114 Cu   -0.00307   -0.01357   -0.05326
115 Cu    0.01157   -0.00574   -0.04587
116 Cu    0.00746   -0.00879   -0.03391
117 Cu   -0.00208   -0.00115   -0.00187
118 Cu   -0.00050    0.00016   -0.00128
119 Cu   -0.00381   -0.00034    0.00302
120 Cu   -0.00377   -0.00254   -0.00189
121 Cu   -0.00003    0.00048   -0.00451
122 H     0.00693   -0.02129    0.00410
123 H     0.00090   -0.00459    0.00077
124 H    -0.01760    0.00369    0.00816
125 H    -0.02980   -0.00012    0.00036
126 H     0.00237    0.00823   -0.00582
127 H     0.00493    0.00816   -0.00228
128 H     0.00521    0.00231    0.00079
129 H     0.00200    0.00652   -0.00988
130 H    -0.00775   -0.02230   -0.00069
131 H    -0.00079    0.00533    0.02062
132 H     0.02386    0.00065   -0.00746
133 H     0.07535    0.00152   -0.00655
134 H     0.00234    0.00415    0.03167
135 H    -0.02784   -0.04772    0.00322
136 H     0.00592   -0.00739   -0.05615
137 H     0.00203   -0.02098   -0.01108
138 H     0.02940   -0.01845    0.01756
139 O    -0.05770    0.03569    0.00601
140 O    -0.04273    0.06112   -0.00677
141 O     0.05365    0.04209    0.05485
142 O     0.01294    0.01179   -0.02714
143 O     0.05523   -0.07963   -0.03290
144 O    -0.08924    0.00306   -0.02925
145 O    -0.02304    0.02479    0.00307
146 O    -0.05076    0.05287    0.00950

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161604    1.469560   14.187718    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444637    3.692325   14.187090    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731936    1.473601   14.194217    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018081    3.693865   14.194585    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295241    4.423487   16.309639    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015547    2.202524   16.306027    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724308    4.426479   16.278146    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439264    2.197009   16.299158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729860    5.925325   14.194626    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017699    8.145820   14.195722    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296172    5.918490   14.193356    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583671    8.151924   14.184302    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582943    6.654984   16.260713    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295302    8.877674   16.303968    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011715    6.652489   16.305951    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300087    1.468073   14.193421    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585654    3.699960   14.193944    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155073    4.425257   16.275519    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586820    2.199569   16.277619    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161009    5.923078   14.187209    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443661    8.144190   14.188434    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724154    8.879068   16.277440    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438529    6.648874   16.302727    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153417    8.876477   16.280045    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323556    1.772984   19.697123    ( 0.0000,  0.0000,  0.0000)
  49 H      7.412132    2.662164   18.546823    ( 0.0000,  0.0000,  0.0000)
  50 H      6.118738    2.373295   20.091166    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054676    4.558860   19.679025    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203584    4.499781   18.578859    ( 0.0000,  0.0000,  0.0000)
  53 H      0.786553    4.009215   19.678623    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398117    4.897687   18.533201    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694414    1.425484   20.058012    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616386    3.152859   20.067471    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361614    6.175240   19.663630    ( 0.0000,  0.0000,  0.0000)
  58 H      7.562303    6.919508   18.584668    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798518    6.858705   20.005306    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053311    9.025573   19.660585    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214066    8.881592   18.585882    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790813    8.469140   19.711204    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356505    9.351956   18.544069    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888602    5.937914   20.283483    ( 0.0000,  0.0000,  0.0000)
  65 H      4.818129    7.513945   20.298921    ( 0.0000,  0.0000,  0.0000)
  66 O      7.525611    2.586340   19.553315    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061226    4.456663   19.579673    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332000    0.402957   19.557098    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126090    2.300625   20.443291    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745155    6.940975   19.572970    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063375    8.956510   19.582129    ( 0.0000,  0.0000,  0.0000)
  72 O      1.341838    4.852441   19.546332    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356329    6.743381   20.645855    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875778    1.472241   14.185189    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156252    3.693818   14.193581    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444792    1.473112   14.196577    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732444    3.690919   14.194340    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009933    4.421761   16.314081    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727289    2.201509   16.315730    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443780    4.427855   16.270004    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154610    2.198845   16.303902    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447234    5.926207   14.194467    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731259    8.145536   14.199399    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010163    5.917224   14.198663    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292412    8.148277   14.191005    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295382    6.651610   16.287097    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007813    8.873618   16.324527    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727769    6.654589   16.317334    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009783    1.463721   14.200351    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293815    3.695454   14.189485    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868519    4.426796   16.295473    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296876    2.197556   16.283745    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877221    5.920977   14.191654    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160086    8.146721   14.185484    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439652    8.881458   16.285467    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157445    6.656247   16.293931    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868310    8.879681   16.269568    ( 0.0000,  0.0000,  0.0000)
 122 H      8.088452    1.734280   19.654546    ( 0.0000,  0.0000,  0.0000)
 123 H     15.037670    2.637327   18.575663    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628535    2.498668   20.147211    ( 0.0000,  0.0000,  0.0000)
 125 H     10.389651    4.572723   19.759289    ( 0.0000,  0.0000,  0.0000)
 126 H     11.657246    4.430634   18.542559    ( 0.0000,  0.0000,  0.0000)
 127 H      8.605374    3.921801   19.845005    ( 0.0000,  0.0000,  0.0000)
 128 H     12.288527    1.585333   20.099491    ( 0.0000,  0.0000,  0.0000)
 129 H     12.065795    3.439781   19.966563    ( 0.0000,  0.0000,  0.0000)
 130 H      8.703920    5.559575   19.832428    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067338    7.073827   18.555604    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836321    6.734121   20.055544    ( 0.0000,  0.0000,  0.0000)
 133 H     10.745086    8.979777   19.660947    ( 0.0000,  0.0000,  0.0000)
 134 H     11.915463    8.903612   18.581848    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538778    8.418589   19.672464    ( 0.0000,  0.0000,  0.0000)
 136 H      9.109773    9.346951   18.532357    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358071    5.810568   20.037171    ( 0.0000,  0.0000,  0.0000)
 138 H     12.330638    7.508975   20.094615    ( 0.0000,  0.0000,  0.0000)
 139 O     15.181676    2.612263   19.577539    ( 0.0000,  0.0000,  0.0000)
 140 O     11.563202    4.458928   19.552380    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070285    0.382507   19.543340    ( 0.0000,  0.0000,  0.0000)
 142 O     12.644347    2.473767   20.438876    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182059    7.006187   19.565790    ( 0.0000,  0.0000,  0.0000)
 144 O     11.764738    8.906931   19.585853    ( 0.0000,  0.0000,  0.0000)
 145 O      9.208259    4.700871   20.075574    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829060    6.648051   20.431077    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:30:17  -5.03   +inf  -537.204450    3             
iter:   2  13:31:14  -5.26  -3.59  -537.202506    3             
iter:   3  13:32:12  -6.10  -3.67  -537.201097    2             
iter:   4  13:33:09  -6.15  -4.17  -537.200958    3             
iter:   5  13:34:06  -6.55  -4.30  -537.200804    2             
iter:   6  13:35:03  -6.98  -4.43  -537.200755    2             
iter:   7  13:36:01  -7.23  -4.55  -537.200756    2             
iter:   8  13:36:58  -7.08  -4.63  -537.200790    2             
iter:   9  13:37:55  -7.89  -4.94  -537.200793    2             

Converged after 9 iterations.

Dipole moment: (92.506442, -17.805404, 0.950942) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.399408
Potential:     +923.520210
External:        +0.000000
XC:            -249.626175
Entropy (-ST):   -1.072013
Local:          +21.840587
--------------------------
Free energy:   -537.736799
Extrapolated:  -537.200793

Fermi level: -1.93783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02783    0.35548
  0   592     -2.01201    0.33869
  0   593     -1.91843    0.22582
  0   594     -1.90119    0.20470

  1   591     -2.08241    0.40467
  1   592     -2.01856    0.34576
  1   593     -1.99574    0.32043
  1   594     -1.98394    0.30663


No gap

Forces in eV/Ang:
  0 Cu   -0.00074   -0.00001    0.03604
  1 Cu    0.00112    0.00322    0.04653
  2 Cu    0.00186    0.00026    0.04430
  3 Cu    0.00157    0.00064    0.04585
  4 Cu    0.00532   -0.00777   -0.04947
  5 Cu    0.00786   -0.00715   -0.04037
  6 Cu    0.00018   -0.00766   -0.03029
  7 Cu   -0.00535   -0.01101   -0.03059
  8 Cu    0.00140    0.00036   -0.00167
  9 Cu    0.00082   -0.00080    0.00030
 10 Cu   -0.00001   -0.00032    0.00123
 11 Cu   -0.00102   -0.00079    0.00032
 12 Cu    0.00238   -0.00005    0.00575
 13 Cu    0.00022   -0.00051    0.00617
 14 Cu   -0.00063    0.00156    0.00553
 15 Cu    0.00244    0.00015    0.00391
 16 Cu   -0.00101    0.00091    0.04558
 17 Cu   -0.00189    0.00128    0.03666
 18 Cu    0.00270    0.00009    0.03726
 19 Cu    0.00087   -0.00000    0.04057
 20 Cu   -0.00995   -0.01375   -0.04457
 21 Cu   -0.00781   -0.00947   -0.03107
 22 Cu   -0.00235   -0.00143   -0.03220
 23 Cu    0.00064   -0.00185    0.00032
 24 Cu   -0.00033   -0.00052    0.00028
 25 Cu    0.00062   -0.00250   -0.00131
 26 Cu   -0.00059   -0.00118   -0.00180
 27 Cu    0.00093   -0.00189    0.00374
 28 Cu   -0.00153    0.00059    0.00446
 29 Cu   -0.00029   -0.00019    0.00649
 30 Cu    0.00100   -0.00010    0.04540
 31 Cu   -0.00031    0.00147    0.03706
 32 Cu   -0.00764    0.00147   -0.05777
 33 Cu   -0.00689   -0.00564   -0.05734
 34 Cu   -0.00188    0.00028    0.00055
 35 Cu    0.00023    0.00075    0.00018
 36 Cu   -0.00067    0.00438    0.00419
 37 Cu    0.00034    0.00175    0.00327
 38 Cu    0.00095    0.00109    0.04401
 39 Cu    0.00127    0.00280    0.04633
 40 Cu   -0.00811   -0.00229   -0.05551
 41 Cu    0.00521   -0.00626   -0.04313
 42 Cu    0.00685   -0.00611   -0.04326
 43 Cu   -0.00005   -0.00049    0.00255
 44 Cu    0.00170   -0.00052    0.00025
 45 Cu    0.00039    0.00020    0.00235
 46 Cu   -0.00230   -0.00093    0.00636
 47 Cu    0.00081   -0.00392    0.00058
 48 H     0.00763   -0.01220   -0.00116
 49 H     0.00239   -0.00011    0.01069
 50 H    -0.01127   -0.00305   -0.00113
 51 H     0.00578    0.00312   -0.00189
 52 H     0.00261   -0.00192   -0.00252
 53 H    -0.00278   -0.00733   -0.00179
 54 H     0.00329   -0.00188   -0.00718
 55 H     0.00258    0.01449   -0.00514
 56 H    -0.00561    0.00233   -0.00999
 57 H    -0.01043    0.02182    0.00698
 58 H     0.00717   -0.00807    0.01701
 59 H     0.01724   -0.00511   -0.00606
 60 H    -0.00301    0.00425    0.00740
 61 H     0.00443    0.00172    0.00361
 62 H    -0.00041    0.00150   -0.00059
 63 H    -0.00195    0.00054   -0.01585
 64 H     0.00657    0.00028    0.00243
 65 H     0.00446    0.00331    0.00098
 66 O     0.00429   -0.00291   -0.01203
 67 O    -0.00321    0.00991    0.00611
 68 O     0.00321   -0.00343    0.01827
 69 O     0.02346   -0.02058    0.00635
 70 O    -0.01544    0.00041   -0.01619
 71 O     0.00105    0.00141   -0.00853
 72 O     0.00765    0.01484    0.01229
 73 O    -0.00428   -0.00529   -0.01369
 74 Cu   -0.00032    0.00120    0.03938
 75 Cu    0.00102    0.00219    0.04584
 76 Cu    0.00161    0.00202    0.04334
 77 Cu    0.00034    0.00004    0.04452
 78 Cu   -0.00082   -0.00459   -0.02936
 79 Cu    0.01255   -0.00413   -0.04916
 80 Cu   -0.00427   -0.02206   -0.03838
 81 Cu   -0.00140   -0.01015   -0.02003
 82 Cu   -0.00030    0.00150   -0.00034
 83 Cu   -0.00159    0.00038   -0.00321
 84 Cu   -0.00116    0.00029   -0.00085
 85 Cu    0.00088    0.00057   -0.00160
 86 Cu    0.00138    0.00355    0.00075
 87 Cu    0.00033   -0.00137   -0.00071
 88 Cu   -0.00107    0.00179   -0.00250
 89 Cu   -0.00376   -0.00133   -0.00120
 90 Cu   -0.00144   -0.00104    0.04730
 91 Cu   -0.00026    0.00310    0.03945
 92 Cu    0.00106    0.00170    0.03980
 93 Cu    0.00033   -0.00028    0.04622
 94 Cu   -0.00890   -0.01624   -0.03106
 95 Cu   -0.00116   -0.01028   -0.02359
 96 Cu   -0.01076   -0.00327   -0.03951
 97 Cu   -0.00139   -0.00049   -0.00174
 98 Cu   -0.00117   -0.00077   -0.00054
 99 Cu    0.00003   -0.00000    0.00097
100 Cu    0.00063   -0.00073   -0.00096
101 Cu    0.00134   -0.00178   -0.00065
102 Cu   -0.00031   -0.00303   -0.00193
103 Cu    0.00146   -0.00125   -0.00037
104 Cu    0.00048    0.00020    0.04581
105 Cu   -0.00099    0.00200    0.03803
106 Cu   -0.01146   -0.00207   -0.03675
107 Cu   -0.00420    0.00371   -0.04881
108 Cu    0.00097    0.00157   -0.00182
109 Cu   -0.00053    0.00088    0.00015
110 Cu   -0.00359   -0.00021   -0.00260
111 Cu   -0.00119    0.00099    0.00119
112 Cu    0.00142    0.00138    0.04237
113 Cu    0.00213    0.00031    0.04471
114 Cu   -0.00286   -0.01361   -0.05153
115 Cu    0.01168   -0.00600   -0.04340
116 Cu    0.00761   -0.00899   -0.03078
117 Cu   -0.00076   -0.00116   -0.00127
118 Cu   -0.00126   -0.00071   -0.00026
119 Cu   -0.00093   -0.00208    0.00346
120 Cu   -0.00160   -0.00098   -0.00097
121 Cu    0.00053   -0.00019   -0.00058
122 H    -0.00173   -0.00478    0.00240
123 H    -0.00020   -0.00438    0.00437
124 H    -0.00991   -0.00300    0.00469
125 H    -0.02822    0.00380   -0.00005
126 H     0.00439    0.00905   -0.00547
127 H     0.00367    0.00777   -0.00279
128 H     0.00026   -0.01015   -0.00483
129 H     0.00160    0.00307   -0.00751
130 H    -0.00975   -0.01362   -0.00362
131 H    -0.00095    0.00494    0.01281
132 H     0.01259    0.00099   -0.00209
133 H     0.03895    0.00116   -0.00512
134 H     0.00061    0.00213    0.01922
135 H    -0.02397   -0.04145    0.00234
136 H     0.00147   -0.00757   -0.02667
137 H    -0.00194   -0.01952   -0.01011
138 H     0.02124   -0.01251    0.01394
139 O    -0.02119    0.01131   -0.00205
140 O    -0.01951    0.02499    0.00322
141 O     0.03711    0.04003    0.01282
142 O     0.00135    0.03120   -0.00936
143 O     0.01848   -0.02325   -0.02331
144 O    -0.03604    0.00142   -0.01898
145 O    -0.00059    0.01154   -0.00487
146 O    -0.01807    0.05235    0.00100

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    OCu |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161999    1.470090   14.187528    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444787    3.692701   14.187523    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732292    1.473843   14.194364    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018132    3.693897   14.194790    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295655    4.423814   16.310546    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016118    2.203244   16.307331    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724707    4.427084   16.278690    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439764    2.197486   16.299982    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730276    5.925255   14.195179    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018272    8.145892   14.196030    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296529    5.918383   14.193193    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583871    8.152296   14.184387    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582961    6.655112   16.260808    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295506    8.878237   16.304865    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012122    6.652584   16.306920    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300095    1.468256   14.193646    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585950    3.699960   14.193947    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155663    4.426026   16.275731    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586903    2.200111   16.278178    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161134    5.923293   14.187660    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444316    8.144167   14.188354    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724602    8.879211   16.278001    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438820    6.648976   16.303221    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153904    8.876332   16.280052    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326937    1.775775   19.699019    ( 0.0000,  0.0000,  0.0000)
  49 H      7.417661    2.665248   18.547287    ( 0.0000,  0.0000,  0.0000)
  50 H      6.116997    2.374753   20.092372    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055348    4.559239   19.678316    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205590    4.499271   18.580352    ( 0.0000,  0.0000,  0.0000)
  53 H      0.789096    4.009109   19.676939    ( 0.0000,  0.0000,  0.0000)
  54 H      1.401284    4.899531   18.532285    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694804    1.426426   20.058008    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616360    3.155684   20.066935    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362484    6.175889   19.663768    ( 0.0000,  0.0000,  0.0000)
  58 H      7.568141    6.914324   18.585147    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801884    6.854817   20.005281    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053524    9.025686   19.660996    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214251    8.882548   18.585740    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790625    8.469596   19.713294    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356075    9.350579   18.544287    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890489    5.937499   20.284174    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823052    7.515188   20.299245    ( 0.0000,  0.0000,  0.0000)
  66 O      7.530385    2.587044   19.552973    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061851    4.457997   19.580334    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332709    0.402687   19.559471    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126075    2.300725   20.442902    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748478    6.936104   19.574217    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063251    8.959522   19.581890    ( 0.0000,  0.0000,  0.0000)
  72 O      1.345471    4.853051   19.546030    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359920    6.743318   20.645496    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875813    1.472466   14.185293    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156296    3.693837   14.192766    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444866    1.473384   14.196311    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732833    3.691227   14.194036    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010500    4.422473   16.313718    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727666    2.201876   16.315382    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443803    4.428293   16.268534    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154322    2.199272   16.304079    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447265    5.926259   14.194244    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730924    8.145343   14.199328    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010185    5.917344   14.198828    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292755    8.148157   14.190692    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296165    6.651798   16.286536    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008552    8.873293   16.323832    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728372    6.654744   16.317161    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010034    1.464267   14.199965    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293956    3.696093   14.189605    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868275    4.427044   16.296388    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297459    2.197712   16.283237    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877578    5.920807   14.191396    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160011    8.146847   14.185722    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439884    8.881419   16.286249    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157589    6.656392   16.293676    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868331    8.880100   16.269715    ( 0.0000,  0.0000,  0.0000)
 122 H      8.091874    1.736413   19.654126    ( 0.0000,  0.0000,  0.0000)
 123 H     15.040796    2.639616   18.575091    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626710    2.505279   20.152806    ( 0.0000,  0.0000,  0.0000)
 125 H     10.369651    4.577171   19.759368    ( 0.0000,  0.0000,  0.0000)
 126 H     11.654838    4.431147   18.539547    ( 0.0000,  0.0000,  0.0000)
 127 H      8.608398    3.918178   19.844603    ( 0.0000,  0.0000,  0.0000)
 128 H     12.291108    1.592781   20.104603    ( 0.0000,  0.0000,  0.0000)
 129 H     12.056452    3.459070   19.958974    ( 0.0000,  0.0000,  0.0000)
 130 H      8.705319    5.559283   19.831341    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067005    7.073496   18.558126    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838120    6.731038   20.056810    ( 0.0000,  0.0000,  0.0000)
 133 H     10.749141    8.978417   19.662476    ( 0.0000,  0.0000,  0.0000)
 134 H     11.919989    8.902748   18.585725    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539563    8.415933   19.672937    ( 0.0000,  0.0000,  0.0000)
 136 H      9.112894    9.345563   18.532209    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357982    5.807097   20.033846    ( 0.0000,  0.0000,  0.0000)
 138 H     12.333524    7.505867   20.097074    ( 0.0000,  0.0000,  0.0000)
 139 O     15.186712    2.617352   19.578650    ( 0.0000,  0.0000,  0.0000)
 140 O     11.558959    4.460697   19.550201    ( 0.0000,  0.0000,  0.0000)
 141 O      9.071441    0.385042   19.544139    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643561    2.482972   20.440123    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184036    7.004894   19.564190    ( 0.0000,  0.0000,  0.0000)
 144 O     11.767118    8.906407   19.585866    ( 0.0000,  0.0000,  0.0000)
 145 O      9.210086    4.699629   20.074616    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828950    6.647595   20.430038    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:31  -3.99   +inf  -537.208432    3             
iter:   2  13:40:28  -5.09  -3.42  -537.207062    3             
iter:   3  13:41:26  -5.45  -3.50  -537.205212    2             
iter:   4  13:42:23  -4.75  -3.51  -537.202019    3             
iter:   5  13:43:20  -5.88  -3.73  -537.200866    3             
iter:   6  13:44:18  -5.71  -3.89  -537.200529    3             
iter:   7  13:45:15  -6.10  -4.04  -537.200504    2             
iter:   8  13:46:13  -6.31  -4.20  -537.200360    2             
iter:   9  13:47:10  -6.81  -4.42  -537.200368    2             
iter:  10  13:48:07  -7.20  -4.45  -537.200299    2             
iter:  11  13:49:05  -7.58  -4.54  -537.200306    2             

Converged after 11 iterations.

Dipole moment: (92.556225, -17.922386, 0.955384) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.223236
Potential:     +923.376837
External:        +0.000000
XC:            -249.684219
Entropy (-ST):   -1.072104
Local:          +21.866364
--------------------------
Free energy:   -537.736358
Extrapolated:  -537.200306

Fermi level: -1.93643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02634    0.35539
  0   592     -2.01066    0.33875
  0   593     -1.91718    0.22602
  0   594     -1.89978    0.20470

  1   591     -2.08102    0.40469
  1   592     -2.01710    0.34570
  1   593     -1.99451    0.32063
  1   594     -1.98271    0.30684


No gap

Forces in eV/Ang:
  0 Cu   -0.00090   -0.00024    0.03497
  1 Cu    0.00096    0.00356    0.04547
  2 Cu    0.00155    0.00000    0.04289
  3 Cu    0.00135    0.00095    0.04468
  4 Cu    0.00485   -0.00692   -0.04894
  5 Cu    0.00792   -0.00702   -0.04029
  6 Cu    0.00026   -0.00730   -0.03035
  7 Cu   -0.00503   -0.01128   -0.03004
  8 Cu    0.00137   -0.00224    0.00165
  9 Cu    0.00075   -0.00316   -0.00041
 10 Cu   -0.00165   -0.00117    0.00546
 11 Cu    0.00022   -0.00078    0.00182
 12 Cu    0.00390   -0.00141    0.00817
 13 Cu   -0.00242   -0.00184    0.00343
 14 Cu    0.00055   -0.00240    0.00732
 15 Cu    0.00466   -0.00207   -0.00087
 16 Cu   -0.00104    0.00112    0.04475
 17 Cu   -0.00173    0.00087    0.03602
 18 Cu    0.00253    0.00027    0.03631
 19 Cu    0.00077   -0.00039    0.03971
 20 Cu   -0.00950   -0.01389   -0.04457
 21 Cu   -0.00824   -0.00931   -0.03128
 22 Cu   -0.00206   -0.00138   -0.03347
 23 Cu    0.00025   -0.00002   -0.00215
 24 Cu   -0.00217   -0.00096    0.00144
 25 Cu   -0.00004   -0.00167    0.00046
 26 Cu   -0.00112   -0.00334   -0.00184
 27 Cu    0.00306   -0.00381    0.00666
 28 Cu   -0.00294   -0.00021    0.00321
 29 Cu   -0.00025    0.00082    0.00593
 30 Cu    0.00105   -0.00032    0.04455
 31 Cu   -0.00013    0.00179    0.03623
 32 Cu   -0.00738    0.00154   -0.05783
 33 Cu   -0.00697   -0.00433   -0.05711
 34 Cu   -0.00160    0.00003    0.00254
 35 Cu   -0.00125    0.00136    0.00153
 36 Cu   -0.00052    0.00174    0.00357
 37 Cu    0.00047    0.00432    0.00253
 38 Cu    0.00072    0.00134    0.04303
 39 Cu    0.00108    0.00248    0.04524
 40 Cu   -0.00767   -0.00311   -0.05620
 41 Cu    0.00591   -0.00732   -0.04259
 42 Cu    0.00674   -0.00572   -0.04220
 43 Cu    0.00195   -0.00078   -0.00193
 44 Cu    0.00002    0.00154    0.00254
 45 Cu   -0.00035    0.00187   -0.00107
 46 Cu   -0.00056    0.00161    0.00571
 47 Cu    0.00370   -0.00150    0.00037
 48 H    -0.01348    0.02736   -0.00462
 49 H     0.00186   -0.00222   -0.01619
 50 H     0.00595   -0.01240   -0.00838
 51 H    -0.01916    0.00771    0.00174
 52 H     0.00773    0.00230   -0.02987
 53 H     0.00917    0.00377   -0.00361
 54 H     0.00594    0.00001    0.01656
 55 H    -0.01307   -0.01312   -0.02415
 56 H     0.00298   -0.02363    0.00225
 57 H     0.03077   -0.02517    0.00043
 58 H     0.00778   -0.00957    0.01582
 59 H    -0.00830   -0.00495    0.00282
 60 H    -0.02045    0.00797    0.00753
 61 H     0.00160    0.00538    0.00713
 62 H    -0.00084    0.00124    0.00640
 63 H    -0.00247    0.00086    0.05379
 64 H     0.01438    0.02826    0.00832
 65 H     0.00438   -0.00265   -0.00193
 66 O    -0.04226    0.08162    0.01689
 67 O     0.02817   -0.01286    0.03186
 68 O    -0.00314    0.00074   -0.06740
 69 O     0.01089    0.06267    0.01689
 70 O     0.01924    0.01527   -0.03418
 71 O     0.03441   -0.03056   -0.00513
 72 O    -0.00256    0.00852   -0.01193
 73 O    -0.03217   -0.02005   -0.02117
 74 Cu   -0.00008    0.00098    0.03830
 75 Cu    0.00110    0.00242    0.04469
 76 Cu    0.00188    0.00187    0.04268
 77 Cu    0.00064    0.00033    0.04366
 78 Cu    0.00021   -0.00443   -0.03146
 79 Cu    0.01255   -0.00453   -0.04924
 80 Cu   -0.00377   -0.02114   -0.03963
 81 Cu   -0.00137   -0.01038   -0.02050
 82 Cu   -0.00015    0.00087    0.00018
 83 Cu   -0.00200    0.00028    0.00189
 84 Cu   -0.00053   -0.00131    0.00413
 85 Cu   -0.00041   -0.00133   -0.00126
 86 Cu    0.00004    0.00298   -0.00163
 87 Cu   -0.00276   -0.00199   -0.00353
 88 Cu   -0.00580    0.00091    0.00082
 89 Cu   -0.00348    0.00188   -0.00447
 90 Cu   -0.00152   -0.00074    0.04641
 91 Cu   -0.00054    0.00290    0.03840
 92 Cu    0.00122    0.00194    0.03898
 93 Cu    0.00038   -0.00043    0.04532
 94 Cu   -0.00949   -0.01661   -0.03171
 95 Cu   -0.00072   -0.00991   -0.02514
 96 Cu   -0.01070   -0.00293   -0.03966
 97 Cu   -0.00154    0.00029   -0.00362
 98 Cu    0.00100    0.00342    0.00053
 99 Cu    0.00007    0.00058   -0.00239
100 Cu    0.00017    0.00335   -0.00061
101 Cu   -0.00060   -0.00169   -0.00358
102 Cu   -0.00138   -0.00203   -0.00661
103 Cu   -0.00124   -0.00154   -0.00104
104 Cu    0.00035   -0.00010    0.04447
105 Cu   -0.00119    0.00225    0.03678
106 Cu   -0.01146   -0.00189   -0.03725
107 Cu   -0.00453    0.00343   -0.05068
108 Cu    0.00053   -0.00167    0.00054
109 Cu    0.00069   -0.00243   -0.00021
110 Cu   -0.00190   -0.00079   -0.00812
111 Cu   -0.00009    0.00025   -0.00018
112 Cu    0.00171    0.00157    0.04157
113 Cu    0.00248   -0.00004    0.04403
114 Cu   -0.00250   -0.01345   -0.05165
115 Cu    0.01124   -0.00594   -0.04450
116 Cu    0.00826   -0.00839   -0.03370
117 Cu   -0.00302    0.00025    0.00010
118 Cu   -0.00053    0.00025   -0.00131
119 Cu   -0.00327   -0.00104   -0.00577
120 Cu   -0.00351   -0.00402    0.00116
121 Cu    0.00056   -0.00124    0.00136
122 H     0.03512   -0.06669    0.00337
123 H     0.01013   -0.00320    0.07716
124 H     0.00484    0.01026    0.00046
125 H    -0.02025   -0.00714   -0.00332
126 H     0.00023    0.01169    0.02394
127 H     0.00015   -0.00836   -0.00951
128 H     0.00712    0.01070    0.00397
129 H     0.00701    0.00148   -0.00303
130 H    -0.01621    0.00073   -0.00735
131 H    -0.00687    0.00579   -0.10092
132 H    -0.01375    0.01550    0.00233
133 H     0.01432    0.01251   -0.01322
134 H     0.01094    0.00757   -0.07542
135 H     0.05144    0.08919   -0.01165
136 H     0.00527   -0.00373   -0.00053
137 H     0.01943    0.04518    0.01794
138 H    -0.02805    0.07379   -0.02899
139 O    -0.02370   -0.04065   -0.07506
140 O     0.00501    0.09141   -0.06106
141 O    -0.04911   -0.12960    0.00235
142 O    -0.00958   -0.02857   -0.02186
143 O    -0.02673    0.01902    0.11688
144 O    -0.02217    0.01037    0.10001
145 O    -0.07231    0.02394    0.03993
146 O     0.04006   -0.14917    0.01540

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.161759    1.469768   14.187643    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444696    3.692473   14.187260    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732076    1.473696   14.194275    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018101    3.693878   14.194666    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295403    4.423616   16.309995    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015771    2.202806   16.306538    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724465    4.426716   16.278359    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439460    2.197196   16.299482    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730023    5.925297   14.194843    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017924    8.145848   14.195843    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296312    5.918448   14.193292    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583750    8.152070   14.184335    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582950    6.655034   16.260750    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295382    8.877895   16.304320    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011875    6.652526   16.306331    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300090    1.468145   14.193509    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585771    3.699960   14.193945    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155305    4.425558   16.275602    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586852    2.199782   16.277839    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161058    5.923162   14.187386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443918    8.144181   14.188402    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724329    8.879124   16.277660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438643    6.648914   16.302921    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153608    8.876420   16.280048    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324883    1.774079   19.697867    ( 0.0000,  0.0000,  0.0000)
  49 H      7.414301    2.663374   18.547005    ( 0.0000,  0.0000,  0.0000)
  50 H      6.118055    2.373867   20.091639    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054940    4.559009   19.678747    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204371    4.499581   18.579444    ( 0.0000,  0.0000,  0.0000)
  53 H      0.787550    4.009174   19.677963    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399360    4.898410   18.532842    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694567    1.425853   20.058010    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616375    3.153968   20.067260    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361955    6.175495   19.663684    ( 0.0000,  0.0000,  0.0000)
  58 H      7.564593    6.917474   18.584856    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799839    6.857180   20.005297    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053395    9.025617   19.660746    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214139    8.881967   18.585826    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790739    8.469319   19.712024    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356336    9.351416   18.544155    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889343    5.937751   20.283754    ( 0.0000,  0.0000,  0.0000)
  65 H      4.820060    7.514433   20.299048    ( 0.0000,  0.0000,  0.0000)
  66 O      7.527484    2.586616   19.553181    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061471    4.457186   19.579932    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332278    0.402851   19.558029    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126084    2.300664   20.443139    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746459    6.939064   19.573459    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063326    8.957692   19.582036    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343263    4.852680   19.546214    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357738    6.743356   20.645714    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875792    1.472329   14.185230    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156270    3.693826   14.193261    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444821    1.473219   14.196472    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732596    3.691039   14.194221    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010156    4.422040   16.313939    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727437    2.201653   16.315594    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443789    4.428027   16.269428    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.154497    2.199013   16.303972    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447246    5.926227   14.194379    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731127    8.145461   14.199371    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010172    5.917271   14.198727    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292547    8.148230   14.190882    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.295689    6.651684   16.286876    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008103    8.873490   16.324255    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728006    6.654650   16.317266    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009882    1.463935   14.200200    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293871    3.695705   14.189532    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.868424    4.426894   16.295832    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297105    2.197617   16.283546    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877361    5.920911   14.191553    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.160057    8.146770   14.185577    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439743    8.881442   16.285774    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157501    6.656304   16.293831    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868319    8.879846   16.269626    ( 0.0000,  0.0000,  0.0000)
 122 H      8.089794    1.735117   19.654381    ( 0.0000,  0.0000,  0.0000)
 123 H     15.038896    2.638225   18.575439    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627819    2.501262   20.149406    ( 0.0000,  0.0000,  0.0000)
 125 H     10.381805    4.574468   19.759320    ( 0.0000,  0.0000,  0.0000)
 126 H     11.656301    4.430835   18.541377    ( 0.0000,  0.0000,  0.0000)
 127 H      8.606560    3.920380   19.844847    ( 0.0000,  0.0000,  0.0000)
 128 H     12.289540    1.588255   20.101497    ( 0.0000,  0.0000,  0.0000)
 129 H     12.062129    3.447348   19.963586    ( 0.0000,  0.0000,  0.0000)
 130 H      8.704469    5.559460   19.832001    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067207    7.073698   18.556594    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837027    6.732911   20.056041    ( 0.0000,  0.0000,  0.0000)
 133 H     10.746677    8.979243   19.661547    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917239    8.903273   18.583369    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539086    8.417547   19.672650    ( 0.0000,  0.0000,  0.0000)
 136 H      9.110997    9.346406   18.532299    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358037    5.809206   20.035867    ( 0.0000,  0.0000,  0.0000)
 138 H     12.331770    7.507755   20.095580    ( 0.0000,  0.0000,  0.0000)
 139 O     15.183652    2.614260   19.577975    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561538    4.459622   19.551525    ( 0.0000,  0.0000,  0.0000)
 141 O      9.070738    0.383502   19.543653    ( 0.0000,  0.0000,  0.0000)
 142 O     12.644038    2.477378   20.439365    ( 0.0000,  0.0000,  0.0000)
 143 O     15.182834    7.005680   19.565163    ( 0.0000,  0.0000,  0.0000)
 144 O     11.765672    8.906725   19.585858    ( 0.0000,  0.0000,  0.0000)
 145 O      9.208976    4.700384   20.075198    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829017    6.647872   20.430670    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:40  -4.39   +inf  -537.205141    3             
iter:   2  13:51:37  -5.36  -3.57  -537.204429    3             
iter:   3  13:52:35  -5.88  -3.64  -537.203042    2             
iter:   4  13:53:32  -5.24  -3.76  -537.201771    3             
iter:   5  13:54:29  -6.16  -3.94  -537.201464    2             
iter:   6  13:55:27  -6.26  -4.06  -537.201391    3             
iter:   7  13:56:24  -6.42  -4.21  -537.201340    2             
iter:   8  13:57:21  -6.65  -4.33  -537.201175    2             
iter:   9  13:58:19  -7.45  -4.58  -537.201190    2             

Converged after 9 iterations.

Dipole moment: (92.529392, -17.849595, 0.953546) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.242782
Potential:     +923.400876
External:        +0.000000
XC:            -249.653212
Entropy (-ST):   -1.072139
Local:          +21.829997
--------------------------
Free energy:   -537.737259
Extrapolated:  -537.201190

Fermi level: -1.93725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02712    0.35535
  0   592     -2.01148    0.33875
  0   593     -1.91791    0.22591
  0   594     -1.90071    0.20483

  1   591     -2.08185    0.40469
  1   592     -2.01789    0.34568
  1   593     -1.99524    0.32052
  1   594     -1.98343    0.30672


No gap

Forces in eV/Ang:
  0 Cu   -0.00107   -0.00035    0.03535
  1 Cu    0.00131    0.00374    0.04603
  2 Cu    0.00099   -0.00044    0.04308
  3 Cu    0.00057    0.00163    0.04472
  4 Cu    0.00523   -0.00740   -0.04877
  5 Cu    0.00810   -0.00706   -0.03968
  6 Cu    0.00016   -0.00740   -0.03019
  7 Cu   -0.00518   -0.01099   -0.02953
  8 Cu    0.00223   -0.00080    0.00119
  9 Cu    0.00193   -0.00234    0.00060
 10 Cu   -0.00071   -0.00069    0.00321
 11 Cu   -0.00104   -0.00076    0.00031
 12 Cu    0.00030    0.00003    0.00130
 13 Cu   -0.00397   -0.00376    0.00424
 14 Cu   -0.00237   -0.00114    0.00477
 15 Cu    0.00017   -0.00212    0.00456
 16 Cu   -0.00048    0.00112    0.04492
 17 Cu   -0.00108    0.00106    0.03595
 18 Cu    0.00179    0.00045    0.03624
 19 Cu    0.00098   -0.00049    0.03993
 20 Cu   -0.00950   -0.01388   -0.04438
 21 Cu   -0.00771   -0.00943   -0.03077
 22 Cu   -0.00229   -0.00133   -0.03315
 23 Cu    0.00130   -0.00110   -0.00070
 24 Cu   -0.00109   -0.00041    0.00071
 25 Cu    0.00041   -0.00190   -0.00121
 26 Cu   -0.00080   -0.00216   -0.00158
 27 Cu    0.00100    0.00136    0.00063
 28 Cu   -0.00280    0.00050    0.00176
 29 Cu   -0.00118    0.00280    0.00276
 30 Cu    0.00183   -0.00030    0.04502
 31 Cu    0.00038    0.00168    0.03645
 32 Cu   -0.00753    0.00133   -0.05809
 33 Cu   -0.00656   -0.00500   -0.05832
 34 Cu   -0.00231   -0.00002    0.00085
 35 Cu   -0.00015    0.00133   -0.00029
 36 Cu   -0.00072   -0.00245    0.00409
 37 Cu    0.00074   -0.00143    0.00071
 38 Cu   -0.00024    0.00165    0.04176
 39 Cu    0.00005    0.00179    0.04495
 40 Cu   -0.00793   -0.00270   -0.05660
 41 Cu    0.00559   -0.00655   -0.04237
 42 Cu    0.00684   -0.00595   -0.04369
 43 Cu    0.00163   -0.00002    0.00068
 44 Cu    0.00208    0.00115    0.00148
 45 Cu   -0.00070    0.00278    0.00169
 46 Cu    0.00009    0.00143    0.00489
 47 Cu    0.00313    0.00255   -0.00164
 48 H    -0.00215    0.00296   -0.00327
 49 H    -0.00051   -0.00192    0.00005
 50 H    -0.00653   -0.00776   -0.00261
 51 H    -0.00593    0.00468   -0.00023
 52 H     0.00268   -0.00004   -0.01460
 53 H    -0.00115   -0.00436   -0.00077
 54 H     0.00209   -0.00130    0.00271
 55 H    -0.00322    0.00194   -0.01287
 56 H    -0.00223   -0.00851   -0.00513
 57 H     0.00603    0.00145    0.00204
 58 H     0.00302   -0.00722    0.01696
 59 H     0.00397   -0.00522   -0.00139
 60 H    -0.01040    0.00629    0.00718
 61 H     0.00326    0.00324    0.00459
 62 H     0.00154    0.00136    0.00089
 63 H    -0.00055    0.00130    0.01113
 64 H     0.00909    0.01137    0.00385
 65 H     0.00100   -0.00003    0.00015
 66 O     0.00115    0.03316   -0.00224
 67 O     0.00613   -0.00019    0.01362
 68 O     0.00515   -0.00106   -0.00814
 69 O     0.02013    0.00747    0.00941
 70 O    -0.00218   -0.00862   -0.02177
 71 O     0.01477   -0.00629   -0.00765
 72 O     0.00652    0.01369    0.00577
 73 O    -0.00993   -0.01032   -0.01526
 74 Cu   -0.00031    0.00070    0.03819
 75 Cu    0.00134    0.00316    0.04406
 76 Cu    0.00199    0.00167    0.04263
 77 Cu    0.00062    0.00048    0.04330
 78 Cu   -0.00082   -0.00490   -0.03132
 79 Cu    0.01241   -0.00427   -0.04978
 80 Cu   -0.00400   -0.02186   -0.04072
 81 Cu   -0.00161   -0.01030   -0.02107
 82 Cu    0.00041    0.00105   -0.00016
 83 Cu   -0.00170   -0.00016   -0.00150
 84 Cu   -0.00110   -0.00036    0.00182
 85 Cu   -0.00008   -0.00124   -0.00015
 86 Cu    0.00200   -0.00358    0.00018
 87 Cu    0.00289   -0.00148   -0.00319
 88 Cu    0.00085   -0.00182   -0.00400
 89 Cu   -0.00124   -0.00319   -0.00363
 90 Cu   -0.00115   -0.00043    0.04462
 91 Cu   -0.00072    0.00180    0.03735
 92 Cu    0.00168    0.00227    0.03757
 93 Cu    0.00073   -0.00120    0.04392
 94 Cu   -0.00882   -0.01635   -0.03319
 95 Cu   -0.00093   -0.00994   -0.02638
 96 Cu   -0.01034   -0.00282   -0.04223
 97 Cu   -0.00222    0.00004   -0.00209
 98 Cu   -0.00106    0.00192   -0.00026
 99 Cu   -0.00015    0.00059   -0.00036
100 Cu    0.00091    0.00185   -0.00084
101 Cu    0.00270   -0.00123    0.00085
102 Cu    0.00064    0.00432   -0.00387
103 Cu   -0.00001   -0.00129   -0.00355
104 Cu    0.00043   -0.00049    0.04427
105 Cu   -0.00146    0.00322    0.03610
106 Cu   -0.01131   -0.00224   -0.03755
107 Cu   -0.00434    0.00364   -0.05029
108 Cu    0.00061    0.00039    0.00085
109 Cu    0.00008   -0.00133    0.00124
110 Cu   -0.00191   -0.00078   -0.00448
111 Cu   -0.00003    0.00093    0.00059
112 Cu    0.00204    0.00175    0.04104
113 Cu    0.00247   -0.00009    0.04318
114 Cu   -0.00311   -0.01356   -0.05231
115 Cu    0.01129   -0.00568   -0.04514
116 Cu    0.00722   -0.00880   -0.03321
117 Cu   -0.00181   -0.00040   -0.00102
118 Cu   -0.00109    0.00004   -0.00000
119 Cu   -0.00177    0.00195   -0.00038
120 Cu   -0.00311    0.00090   -0.00367
121 Cu    0.00037    0.00013   -0.00686
122 H     0.01343   -0.02911    0.00344
123 H     0.00248   -0.00400    0.03255
124 H    -0.00530   -0.00320    0.00060
125 H    -0.01994   -0.00362    0.00184
126 H     0.00520    0.00846    0.00851
127 H     0.00097    0.00019   -0.00684
128 H     0.00261   -0.00603   -0.00361
129 H     0.00600   -0.00335   -0.00265
130 H    -0.01364   -0.00376   -0.00583
131 H    -0.00213    0.00354   -0.03365
132 H    -0.00134    0.01040   -0.00079
133 H     0.02415    0.00582   -0.01123
134 H    -0.00067    0.00315   -0.02086
135 H     0.00736    0.01328   -0.00112
136 H     0.00207   -0.00228   -0.01508
137 H     0.00453    0.00872    0.00392
138 H     0.00127    0.02160   -0.00531
139 O    -0.01358    0.00438   -0.02562
140 O     0.00032    0.03377   -0.01265
141 O     0.01463   -0.01445    0.01477
142 O     0.00100    0.00727    0.00061
143 O     0.00511   -0.01391    0.02169
144 O    -0.03352   -0.00099    0.01977
145 O    -0.01327    0.01384   -0.00599
146 O     0.00265   -0.01524    0.00601

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    OCu |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162097    1.469786   14.187919    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444968    3.692328   14.187816    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732129    1.473658   14.194935    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017911    3.693740   14.195079    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295433    4.423502   16.310988    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015536    2.202792   16.308024    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724376    4.426615   16.279650    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439687    2.197120   16.300778    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730313    5.925036   14.195236    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018035    8.145784   14.196260    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296448    5.918174   14.193349    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583693    8.151966   14.184546    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582961    6.654912   16.261252    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295178    8.878144   16.305293    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011878    6.652549   16.307343    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299751    1.468059   14.193994    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585675    3.699873   14.193963    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155542    4.425484   16.276557    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586727    2.199833   16.278602    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161222    5.923132   14.187829    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444362    8.144179   14.188724    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724376    8.879326   16.278495    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438741    6.648825   16.303840    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154115    8.876434   16.280155    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325582    1.776170   19.698513    ( 0.0000,  0.0000,  0.0000)
  49 H      7.417083    2.664675   18.546988    ( 0.0000,  0.0000,  0.0000)
  50 H      6.117215    2.373562   20.091236    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054741    4.559096   19.678140    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205452    4.497896   18.579033    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788950    4.009234   19.677064    ( 0.0000,  0.0000,  0.0000)
  54 H      1.400914    4.898961   18.532478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695213    1.426666   20.057009    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616266    3.153565   20.066399    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363403    6.175075   19.664043    ( 0.0000,  0.0000,  0.0000)
  58 H      7.565719    6.914340   18.585346    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799820    6.854317   20.004902    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053150    9.024765   19.661483    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214018    8.881446   18.585127    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791273    8.470561   19.712919    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355984    9.351218   18.545216    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889336    5.937004   20.282721    ( 0.0000,  0.0000,  0.0000)
  65 H      4.821171    7.514108   20.297642    ( 0.0000,  0.0000,  0.0000)
  66 O      7.530729    2.588061   19.553118    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062108    4.456468   19.580500    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332799    0.402665   19.558377    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126919    2.299894   20.443069    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747099    6.936048   19.573521    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063016    8.956439   19.581382    ( 0.0000,  0.0000,  0.0000)
  72 O      1.344975    4.853557   19.546598    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358143    6.742531   20.643420    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875750    1.472316   14.185608    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156112    3.693643   14.192823    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444697    1.473086   14.196701    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732706    3.690956   14.194267    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010506    4.421892   16.314250    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727729    2.201561   16.315506    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443646    4.427849   16.268953    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153974    2.198826   16.304013    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446956    5.926189   14.194288    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730825    8.145436   14.199445    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010131    5.917301   14.198905    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292722    8.148192   14.190908    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296260    6.651392   16.287090    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008490    8.873498   16.323670    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728121    6.654293   16.317066    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009962    1.464049   14.200271    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293895    3.695736   14.189885    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867872    4.426659   16.295657    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297407    2.197587   16.283695    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877222    5.920813   14.191381    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159839    8.146754   14.185947    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439443    8.881379   16.286389    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157017    6.656153   16.293772    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868143    8.879940   16.269607    ( 0.0000,  0.0000,  0.0000)
 122 H      8.091723    1.734582   19.654416    ( 0.0000,  0.0000,  0.0000)
 123 H     15.039920    2.638907   18.576692    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627576    2.503312   20.151679    ( 0.0000,  0.0000,  0.0000)
 125 H     10.372096    4.576433   19.758456    ( 0.0000,  0.0000,  0.0000)
 126 H     11.657219    4.432332   18.539969    ( 0.0000,  0.0000,  0.0000)
 127 H      8.606799    3.919149   19.842763    ( 0.0000,  0.0000,  0.0000)
 128 H     12.291152    1.590327   20.103335    ( 0.0000,  0.0000,  0.0000)
 129 H     12.059282    3.454897   19.960371    ( 0.0000,  0.0000,  0.0000)
 130 H      8.701808    5.560213   19.829025    ( 0.0000,  0.0000,  0.0000)
 131 H     15.066899    7.073515   18.555787    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837711    6.732812   20.056823    ( 0.0000,  0.0000,  0.0000)
 133 H     10.747995    8.978933   19.661076    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918798    8.903008   18.583347    ( 0.0000,  0.0000,  0.0000)
 135 H      8.540239    8.417609   19.672639    ( 0.0000,  0.0000,  0.0000)
 136 H      9.112355    9.345101   18.531791    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358634    5.809143   20.034738    ( 0.0000,  0.0000,  0.0000)
 138 H     12.333441    7.508619   20.096186    ( 0.0000,  0.0000,  0.0000)
 139 O     15.184121    2.616060   19.577973    ( 0.0000,  0.0000,  0.0000)
 140 O     11.559812    4.463966   19.549605    ( 0.0000,  0.0000,  0.0000)
 141 O      9.072085    0.382498   19.543524    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643399    2.481043   20.440082    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183248    7.004546   19.564646    ( 0.0000,  0.0000,  0.0000)
 144 O     11.766386    8.906014   19.586411    ( 0.0000,  0.0000,  0.0000)
 145 O      9.208441    4.701198   20.071672    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829658    6.647725   20.430690    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:54  -4.59   +inf  -537.204597    3             
iter:   2  14:00:51  -5.72  -3.68  -537.203203    3             
iter:   3  14:01:49  -5.88  -3.79  -537.203251    3             
iter:   4  14:02:46  -5.56  -3.80  -537.202304    3             
iter:   5  14:03:44  -6.21  -3.98  -537.201956    2             
iter:   6  14:04:41  -6.20  -4.12  -537.201785    3             
iter:   7  14:05:38  -6.66  -4.29  -537.201845    2             
iter:   8  14:06:36  -6.50  -4.45  -537.201994    2             
iter:   9  14:07:33  -6.85  -4.49  -537.201831    2             
iter:  10  14:08:30  -7.76  -4.73  -537.201864    2             

Converged after 10 iterations.

Dipole moment: (92.505938, -17.716925, 0.951654) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.537653
Potential:     +923.631439
External:        +0.000000
XC:            -249.605368
Entropy (-ST):   -1.072005
Local:          +21.845721
--------------------------
Free energy:   -537.737866
Extrapolated:  -537.201864

Fermi level: -1.93757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02754    0.35544
  0   592     -2.01182    0.33876
  0   593     -1.91834    0.22603
  0   594     -1.90072    0.20444

  1   591     -2.08224    0.40474
  1   592     -2.01828    0.34574
  1   593     -1.99540    0.32033
  1   594     -1.98384    0.30682


No gap

Forces in eV/Ang:
  0 Cu   -0.00068   -0.00018    0.03750
  1 Cu    0.00133    0.00361    0.04797
  2 Cu    0.00144   -0.00007    0.04470
  3 Cu    0.00119    0.00132    0.04669
  4 Cu    0.00531   -0.00745   -0.04682
  5 Cu    0.00868   -0.00716   -0.03806
  6 Cu   -0.00038   -0.00776   -0.02861
  7 Cu   -0.00539   -0.01097   -0.02797
  8 Cu    0.00134   -0.00092   -0.00086
  9 Cu    0.00005   -0.00050   -0.00135
 10 Cu   -0.00049   -0.00035    0.00097
 11 Cu    0.00092   -0.00031    0.00157
 12 Cu    0.00290    0.00073    0.00729
 13 Cu    0.00082   -0.00024    0.00492
 14 Cu    0.00293    0.00076    0.00757
 15 Cu    0.00212   -0.00159    0.00156
 16 Cu   -0.00067    0.00095    0.04686
 17 Cu   -0.00150    0.00101    0.03758
 18 Cu    0.00243    0.00023    0.03867
 19 Cu    0.00108   -0.00040    0.04208
 20 Cu   -0.01013   -0.01393   -0.04345
 21 Cu   -0.00819   -0.00985   -0.02955
 22 Cu   -0.00284   -0.00183   -0.03300
 23 Cu   -0.00056   -0.00022   -0.00042
 24 Cu   -0.00169   -0.00193    0.00057
 25 Cu   -0.00130   -0.00174    0.00183
 26 Cu   -0.00186   -0.00184   -0.00177
 27 Cu    0.00107   -0.00240    0.00707
 28 Cu   -0.00075   -0.00241    0.00630
 29 Cu    0.00154   -0.00009    0.00572
 30 Cu    0.00156   -0.00021    0.04660
 31 Cu    0.00009    0.00163    0.03799
 32 Cu   -0.00795    0.00184   -0.05614
 33 Cu   -0.00613   -0.00440   -0.05553
 34 Cu   -0.00025    0.00152    0.00067
 35 Cu   -0.00192    0.00016    0.00179
 36 Cu    0.00033    0.00113    0.00290
 37 Cu   -0.00092    0.00327    0.00531
 38 Cu    0.00033    0.00135    0.04424
 39 Cu    0.00085    0.00216    0.04728
 40 Cu   -0.00716   -0.00333   -0.05378
 41 Cu    0.00575   -0.00729   -0.04041
 42 Cu    0.00704   -0.00601   -0.04036
 43 Cu    0.00201   -0.00060   -0.00153
 44 Cu    0.00007   -0.00139    0.00051
 45 Cu    0.00031   -0.00078    0.00138
 46 Cu    0.00156    0.00210    0.00386
 47 Cu    0.00182   -0.00182   -0.00027
 48 H    -0.00401    0.00734    0.00075
 49 H     0.00465   -0.00261   -0.00401
 50 H     0.01691   -0.00617   -0.00802
 51 H     0.01546    0.00176   -0.00007
 52 H     0.00089   -0.00188    0.01516
 53 H     0.01059    0.01427    0.00150
 54 H     0.00602    0.00359    0.02296
 55 H    -0.00828   -0.02184   -0.01714
 56 H     0.00415   -0.00931    0.00318
 57 H     0.00111    0.00608   -0.00480
 58 H     0.00298   -0.00839   -0.00591
 59 H     0.00871   -0.00447   -0.00411
 60 H    -0.00592    0.00374   -0.00012
 61 H    -0.00294    0.00192    0.00531
 62 H    -0.02070   -0.03085    0.00926
 63 H     0.00040    0.00247   -0.01048
 64 H     0.00104    0.00260   -0.00313
 65 H    -0.00485    0.00747   -0.00849
 66 O    -0.00622   -0.00316    0.00463
 67 O    -0.00984   -0.00207   -0.02031
 68 O     0.01623    0.03632    0.00449
 69 O    -0.00846    0.04290    0.01246
 70 O    -0.00686    0.01241   -0.00293
 71 O     0.02137   -0.00132   -0.00074
 72 O    -0.00599   -0.01341   -0.02371
 73 O     0.00378   -0.00879    0.01409
 74 Cu   -0.00049    0.00109    0.03935
 75 Cu    0.00107    0.00285    0.04529
 76 Cu    0.00169    0.00196    0.04394
 77 Cu    0.00039    0.00036    0.04459
 78 Cu   -0.00030   -0.00509   -0.03044
 79 Cu    0.01208   -0.00428   -0.04796
 80 Cu   -0.00372   -0.02126   -0.03891
 81 Cu   -0.00168   -0.01026   -0.01946
 82 Cu   -0.00183    0.00177   -0.00256
 83 Cu   -0.00132    0.00101    0.00244
 84 Cu   -0.00051   -0.00015    0.00074
 85 Cu   -0.00107    0.00054   -0.00109
 86 Cu   -0.00112    0.00280   -0.00312
 87 Cu   -0.00315   -0.00097   -0.00053
 88 Cu   -0.00619    0.00149   -0.00250
 89 Cu   -0.00256    0.00261   -0.00113
 90 Cu   -0.00133   -0.00073    0.04672
 91 Cu   -0.00057    0.00232    0.03947
 92 Cu    0.00123    0.00187    0.03925
 93 Cu    0.00045   -0.00077    0.04581
 94 Cu   -0.00892   -0.01648   -0.03039
 95 Cu   -0.00066   -0.00993   -0.02406
 96 Cu   -0.00999   -0.00275   -0.03838
 97 Cu   -0.00052   -0.00009   -0.00084
 98 Cu    0.00062    0.00108    0.00005
 99 Cu    0.00059    0.00090   -0.00115
100 Cu    0.00057    0.00039   -0.00115
101 Cu   -0.00069    0.00095   -0.00248
102 Cu   -0.00056   -0.00288   -0.00252
103 Cu   -0.00252   -0.00005   -0.00240
104 Cu    0.00032   -0.00005    0.04559
105 Cu   -0.00131    0.00284    0.03772
106 Cu   -0.01100   -0.00215   -0.03589
107 Cu   -0.00516    0.00289   -0.04978
108 Cu    0.00061   -0.00132   -0.00196
109 Cu    0.00200    0.00043   -0.00159
110 Cu   -0.00142    0.00177   -0.00433
111 Cu    0.00138   -0.00105   -0.00087
112 Cu    0.00169    0.00145    0.04263
113 Cu    0.00215   -0.00001    0.04471
114 Cu   -0.00298   -0.01306   -0.05137
115 Cu    0.01104   -0.00554   -0.04331
116 Cu    0.00750   -0.00871   -0.03304
117 Cu   -0.00169   -0.00075    0.00153
118 Cu    0.00044   -0.00038   -0.00223
119 Cu   -0.00193   -0.00286    0.00001
120 Cu   -0.00310   -0.00331    0.00107
121 Cu   -0.00159   -0.00300    0.00387
122 H     0.00261   -0.00474   -0.00311
123 H    -0.00695    0.00069   -0.00893
124 H    -0.01983    0.01219    0.00658
125 H    -0.01496    0.01256   -0.01312
126 H    -0.00202    0.01821    0.00608
127 H     0.00822    0.00230   -0.00522
128 H     0.00292    0.02278    0.00693
129 H    -0.00206    0.02057   -0.00660
130 H    -0.00687    0.00054   -0.00746
131 H     0.00332   -0.00373   -0.01344
132 H     0.00230    0.00361   -0.00130
133 H     0.01504    0.00565   -0.00395
134 H     0.00197    0.00488    0.00809
135 H     0.00153   -0.00209    0.00014
136 H     0.00374   -0.00604   -0.00659
137 H     0.00172    0.01134    0.00070
138 H    -0.00140    0.01414   -0.00273
139 O    -0.00418   -0.01685    0.01628
140 O     0.00945   -0.00440   -0.00790
141 O    -0.00086   -0.00561   -0.00282
142 O     0.00024   -0.01576   -0.04106
143 O     0.00263    0.00146    0.02027
144 O    -0.00795    0.01363   -0.00592
145 O    -0.06242    0.00205    0.03809
146 O     0.00452   -0.02271    0.00955

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H       OO       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    OCu |  
 |   O|  H Ou    Cu  H CO   H Cu    Cu  H Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.163478    1.469709   14.188588    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446085    3.691936   14.189455    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732415    1.473585   14.196782    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017491    3.693686   14.196584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296053    4.423413   16.315279    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015089    2.202927   16.312765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724996    4.426486   16.284553    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441165    2.196887   16.304503    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731237    5.924239   14.196420    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018360    8.145502   14.197357    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296968    5.917365   14.193962    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583530    8.151449   14.185259    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583410    6.654086   16.263671    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294657    8.878900   16.308408    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012426    6.652838   16.310321    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298889    1.468121   14.195527    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584970    3.699662   14.193856    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156872    4.425283   16.279520    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586081    2.200814   16.282087    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162081    5.922960   14.188916    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445918    8.144018   14.189765    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725034    8.880312   16.280911    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439713    6.649015   16.306523    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156373    8.876767   16.279950    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330176    1.786561   19.702609    ( 0.0000,  0.0000,  0.0000)
  49 H      7.430581    2.670965   18.547588    ( 0.0000,  0.0000,  0.0000)
  50 H      6.115351    2.372550   20.089702    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057615    4.562543   19.675578    ( 0.0000,  0.0000,  0.0000)
  52 H      4.210804    4.493862   18.577468    ( 0.0000,  0.0000,  0.0000)
  53 H      0.797042    4.010676   19.673095    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409142    4.902668   18.532556    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697096    1.428757   20.050570    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616581    3.153323   20.062372    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369758    6.173507   19.663869    ( 0.0000,  0.0000,  0.0000)
  58 H      7.573075    6.898672   18.584539    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801027    6.840895   20.000638    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053776    9.019806   19.664352    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212673    8.879744   18.582128    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792336    8.473631   19.718163    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355190    9.349388   18.547764    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891418    5.935056   20.274446    ( 0.0000,  0.0000,  0.0000)
  65 H      4.827750    7.513479   20.288430    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545160    2.593083   19.553129    ( 0.0000,  0.0000,  0.0000)
  67 O      4.065831    4.454723   19.580220    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336233    0.403336   19.560539    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128707    2.299662   20.441741    ( 0.0000,  0.0000,  0.0000)
  70 O      7.750584    6.922570   19.572597    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064271    8.951634   19.578405    ( 0.0000,  0.0000,  0.0000)
  72 O      1.353113    4.855900   19.544114    ( 0.0000,  0.0000,  0.0000)
  73 O      5.361864    6.739890   20.635348    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875460    1.472526   14.186952    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155838    3.693217   14.191280    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444259    1.472738   14.197480    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.733053    3.690999   14.194469    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.011797    4.421831   16.313918    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728586    2.201626   16.314231    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.442340    4.427641   16.267360    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151929    2.199125   16.304174    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446058    5.926041   14.193887    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729936    8.145563   14.199358    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010365    5.917601   14.199064    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293491    8.148028   14.190702    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.298427    6.650789   16.287119    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.010097    8.873647   16.320488    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728380    6.653237   16.315008    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010440    1.464366   14.200057    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294465    3.695838   14.190679    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.865851    4.426278   16.293200    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298982    2.197566   16.283258    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876614    5.920702   14.190435    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159218    8.146665   14.187109    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438286    8.881060   16.287985    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154829    6.654931   16.293505    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867252    8.879958   16.270299    ( 0.0000,  0.0000,  0.0000)
 122 H      8.100225    1.734161   19.653946    ( 0.0000,  0.0000,  0.0000)
 123 H     15.045815    2.642750   18.581771    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623425    2.516056   20.164022    ( 0.0000,  0.0000,  0.0000)
 125 H     10.328205    4.584771   19.757152    ( 0.0000,  0.0000,  0.0000)
 126 H     11.658845    4.438827   18.532917    ( 0.0000,  0.0000,  0.0000)
 127 H      8.607927    3.910988   19.837349    ( 0.0000,  0.0000,  0.0000)
 128 H     12.298306    1.603149   20.113076    ( 0.0000,  0.0000,  0.0000)
 129 H     12.042531    3.496867   19.944400    ( 0.0000,  0.0000,  0.0000)
 130 H      8.689578    5.562968   19.820567    ( 0.0000,  0.0000,  0.0000)
 131 H     15.065871    7.071486   18.552760    ( 0.0000,  0.0000,  0.0000)
 132 H     13.841779    6.730500   20.059768    ( 0.0000,  0.0000,  0.0000)
 133 H     10.755766    8.976224   19.659932    ( 0.0000,  0.0000,  0.0000)
 134 H     11.927613    8.901523   18.585482    ( 0.0000,  0.0000,  0.0000)
 135 H      8.545604    8.416582   19.671826    ( 0.0000,  0.0000,  0.0000)
 136 H      9.119782    9.339514   18.529597    ( 0.0000,  0.0000,  0.0000)
 137 H     12.361508    5.809430   20.029851    ( 0.0000,  0.0000,  0.0000)
 138 H     12.341354    7.511853   20.099189    ( 0.0000,  0.0000,  0.0000)
 139 O     15.189091    2.624881   19.579752    ( 0.0000,  0.0000,  0.0000)
 140 O     11.552730    4.477896   19.541522    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077938    0.379021   19.541654    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640568    2.497695   20.442631    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184775    7.001303   19.563484    ( 0.0000,  0.0000,  0.0000)
 144 O     11.772412    8.902743   19.588134    ( 0.0000,  0.0000,  0.0000)
 145 O      9.200088    4.703172   20.068322    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833806    6.645198   20.431647    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:10:06  -3.29   +inf  -537.241416    3             
iter:   2  14:11:03  -4.45  -3.10  -537.221255    3             
iter:   3  14:12:00  -4.69  -3.20  -537.220216    3             
iter:   4  14:12:58  -4.51  -3.21  -537.210625    3             
iter:   5  14:13:55  -4.78  -3.37  -537.203487    3             
iter:   6  14:14:52  -5.23  -3.55  -537.202026    3             
iter:   7  14:15:50  -5.50  -3.68  -537.201621    2             
iter:   8  14:16:47  -5.46  -3.88  -537.202094    2             
iter:   9  14:17:44  -5.82  -3.92  -537.201261    2             
iter:  10  14:18:42  -6.38  -4.04  -537.201360    2             
iter:  11  14:19:39  -6.42  -4.10  -537.201125    2             
iter:  12  14:20:36  -6.80  -4.36  -537.201037    2             
iter:  13  14:21:34  -6.96  -4.44  -537.201040    2             
iter:  14  14:22:31  -7.27  -4.50  -537.201081    2             
iter:  15  14:23:28  -7.18  -4.66  -537.201114    2             
iter:  16  14:24:25  -7.89  -4.93  -537.201098    2             

Converged after 16 iterations.

Dipole moment: (92.439631, -17.056132, 0.949194) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.783464
Potential:     +923.842774
External:        +0.000000
XC:            -249.579264
Entropy (-ST):   -1.072135
Local:          +21.854923
--------------------------
Free energy:   -537.737165
Extrapolated:  -537.201098

Fermi level: -1.93917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02893    0.35523
  0   592     -2.01357    0.33894
  0   593     -1.92048    0.22671
  0   594     -1.90187    0.20391

  1   591     -2.08405    0.40491
  1   592     -2.01979    0.34565
  1   593     -1.99665    0.31994
  1   594     -1.98591    0.30739


No gap

Forces in eV/Ang:
  0 Cu   -0.00085   -0.00014    0.03662
  1 Cu    0.00102    0.00348    0.04719
  2 Cu    0.00138   -0.00009    0.04361
  3 Cu    0.00121    0.00127    0.04591
  4 Cu    0.00537   -0.00802   -0.04188
  5 Cu    0.01024   -0.00723   -0.03487
  6 Cu   -0.00239   -0.00890   -0.02561
  7 Cu   -0.00567   -0.01111   -0.02269
  8 Cu   -0.00087    0.00000   -0.00319
  9 Cu   -0.00292    0.00164   -0.00173
 10 Cu    0.00174   -0.00013   -0.00269
 11 Cu    0.00437   -0.00160    0.00432
 12 Cu   -0.00636   -0.00027   -0.00548
 13 Cu    0.00360    0.00079   -0.00839
 14 Cu    0.00170    0.00196   -0.00972
 15 Cu   -0.00237    0.00226   -0.00747
 16 Cu   -0.00108    0.00079    0.04575
 17 Cu   -0.00148    0.00138    0.03656
 18 Cu    0.00215    0.00012    0.03779
 19 Cu    0.00073   -0.00028    0.04111
 20 Cu   -0.01062   -0.01387   -0.03985
 21 Cu   -0.00845   -0.01054   -0.02610
 22 Cu   -0.00436   -0.00222   -0.03448
 23 Cu   -0.00199    0.00173    0.00143
 24 Cu    0.00001   -0.00292    0.00104
 25 Cu   -0.00521    0.00146    0.00477
 26 Cu   -0.00524    0.00151   -0.00007
 27 Cu   -0.00564    0.00569   -0.00593
 28 Cu    0.00180   -0.00361   -0.00767
 29 Cu   -0.00028    0.00016   -0.00411
 30 Cu    0.00145   -0.00004    0.04596
 31 Cu    0.00008    0.00138    0.03704
 32 Cu   -0.00900    0.00226   -0.05088
 33 Cu   -0.00490   -0.00381   -0.05180
 34 Cu    0.00415    0.00016    0.00241
 35 Cu   -0.00475   -0.00378    0.00126
 36 Cu   -0.00179    0.00022   -0.01027
 37 Cu   -0.00297   -0.00547   -0.01032
 38 Cu    0.00030    0.00134    0.04343
 39 Cu    0.00071    0.00215    0.04633
 40 Cu   -0.00513   -0.00389   -0.05164
 41 Cu    0.00670   -0.00818   -0.03681
 42 Cu    0.00776   -0.00679   -0.03590
 43 Cu    0.00423   -0.00198   -0.00408
 44 Cu   -0.00215   -0.00395   -0.00299
 45 Cu    0.00224   -0.00634   -0.00757
 46 Cu    0.00227    0.00073   -0.00430
 47 Cu   -0.00702   -0.00476    0.00054
 48 H     0.00045   -0.00781    0.00732
 49 H     0.00182   -0.00807   -0.03445
 50 H     0.04308    0.00901   -0.00397
 51 H     0.03184   -0.01058    0.00534
 52 H    -0.00448    0.00094    0.04709
 53 H     0.00043    0.01210    0.00956
 54 H     0.01072    0.01176   -0.06210
 55 H    -0.00651   -0.05143    0.00221
 56 H     0.00993    0.01774    0.01606
 57 H    -0.04026    0.04994   -0.02730
 58 H    -0.00599    0.00225   -0.05326
 59 H    -0.00770    0.00658    0.00951
 60 H     0.02291    0.00353   -0.02269
 61 H    -0.01168   -0.00350   -0.01909
 62 H    -0.02468   -0.03998    0.00719
 63 H     0.00603    0.00848   -0.02358
 64 H    -0.00027    0.00821    0.00232
 65 H    -0.00699    0.00146   -0.00574
 66 O     0.00674   -0.03035    0.04087
 67 O    -0.02509   -0.00222   -0.05557
 68 O    -0.00030    0.02800    0.01393
 69 O    -0.04667    0.03096   -0.01576
 70 O     0.01537   -0.01768    0.02672
 71 O     0.00532    0.03080    0.05384
 72 O     0.00509   -0.02370    0.06413
 73 O    -0.00158   -0.01140    0.03990
 74 Cu   -0.00017    0.00115    0.03820
 75 Cu    0.00119    0.00258    0.04398
 76 Cu    0.00191    0.00222    0.04315
 77 Cu    0.00075    0.00009    0.04339
 78 Cu    0.00145   -0.00660   -0.03162
 79 Cu    0.01125   -0.00440   -0.04474
 80 Cu   -0.00246   -0.02057   -0.03883
 81 Cu   -0.00195   -0.00962   -0.01929
 82 Cu   -0.00791   -0.00080   -0.00708
 83 Cu   -0.00180    0.00107    0.00577
 84 Cu    0.00082    0.00109    0.00056
 85 Cu   -0.00163    0.00068   -0.00317
 86 Cu   -0.00631    0.00244   -0.00225
 87 Cu   -0.00704   -0.00397   -0.00158
 88 Cu    0.00287   -0.00305   -0.00720
 89 Cu    0.00890   -0.00196   -0.00304
 90 Cu   -0.00124   -0.00080    0.04568
 91 Cu   -0.00074    0.00238    0.03854
 92 Cu    0.00159    0.00168    0.03757
 93 Cu    0.00065   -0.00047    0.04453
 94 Cu   -0.00905   -0.01593   -0.03080
 95 Cu   -0.00013   -0.00987   -0.02439
 96 Cu   -0.00869   -0.00280   -0.03628
 97 Cu    0.00209    0.00124   -0.00260
 98 Cu    0.00374    0.00206    0.00095
 99 Cu    0.00170    0.00045   -0.00359
100 Cu    0.00116    0.00108   -0.00158
101 Cu   -0.00911    0.00505   -0.00265
102 Cu   -0.00743   -0.00618    0.00432
103 Cu   -0.00054    0.00600    0.00269
104 Cu    0.00012   -0.00005    0.04442
105 Cu   -0.00148    0.00275    0.03671
106 Cu   -0.00970   -0.00132   -0.03556
107 Cu   -0.00693    0.00067   -0.05097
108 Cu    0.00123   -0.00226   -0.00304
109 Cu    0.00500    0.00135   -0.00391
110 Cu    0.00730   -0.00057    0.00485
111 Cu   -0.00258   -0.00183   -0.00060
112 Cu    0.00191    0.00130    0.04131
113 Cu    0.00253    0.00038    0.04340
114 Cu   -0.00323   -0.01124   -0.05069
115 Cu    0.00974   -0.00445   -0.04365
116 Cu    0.00764   -0.00840   -0.03733
117 Cu   -0.00232    0.00028    0.00122
118 Cu    0.00022    0.00081   -0.00740
119 Cu    0.00539   -0.00085   -0.00734
120 Cu    0.00840    0.00387    0.00063
121 Cu   -0.00036   -0.00054    0.00033
122 H    -0.00385    0.03100   -0.01615
123 H    -0.03484    0.01038   -0.11078
124 H    -0.00896    0.02233   -0.00297
125 H     0.00863    0.04772   -0.02744
126 H    -0.01812    0.03225    0.01862
127 H    -0.00867    0.00195   -0.00199
128 H    -0.00905    0.04018    0.00987
129 H    -0.00572    0.01785    0.00256
130 H    -0.00497    0.03098   -0.00936
131 H     0.02392   -0.01943    0.07060
132 H     0.00561   -0.00775   -0.00739
133 H    -0.01323    0.00254    0.00760
134 H    -0.00052    0.00479    0.02776
135 H     0.00452   -0.01013    0.00086
136 H     0.00028   -0.00347   -0.00644
137 H    -0.00805    0.02319    0.00396
138 H    -0.00420   -0.03323    0.00302
139 O     0.04994   -0.01190    0.09686
140 O     0.05017   -0.05438   -0.01495
141 O    -0.02079   -0.00390    0.00271
142 O     0.00420   -0.07678   -0.02219
143 O     0.03218    0.00015   -0.03282
144 O     0.02635    0.01354   -0.03083
145 O    -0.06773   -0.04410    0.04884
146 O    -0.01867    0.01796    0.00127

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
  /   |                                     |  
 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    OCu |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162580    1.469759   14.188153    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445359    3.692191   14.188389    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732229    1.473633   14.195581    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017764    3.693721   14.195606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295650    4.423471   16.312490    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015379    2.202839   16.309683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724593    4.426570   16.281366    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440204    2.197038   16.302082    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730636    5.924757   14.195650    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018148    8.145685   14.196644    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296630    5.917891   14.193564    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583636    8.151785   14.184796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583118    6.654623   16.262099    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294996    8.878409   16.306384    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012070    6.652650   16.308385    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299449    1.468081   14.194531    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585428    3.699799   14.193925    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156007    4.425413   16.277594    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586501    2.200176   16.279822    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161522    5.923072   14.188209    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444907    8.144123   14.189088    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724606    8.879671   16.279341    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439081    6.648892   16.304779    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154906    8.876550   16.280083    ( 0.0000,  0.0000,  0.0000)
  48 H      0.327190    1.779807   19.699947    ( 0.0000,  0.0000,  0.0000)
  49 H      7.421807    2.666876   18.547198    ( 0.0000,  0.0000,  0.0000)
  50 H      6.116562    2.373208   20.090699    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055747    4.560302   19.677243    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207325    4.496484   18.578485    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791782    4.009739   19.675675    ( 0.0000,  0.0000,  0.0000)
  54 H      1.403794    4.900258   18.532505    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695872    1.427398   20.054755    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616376    3.153480   20.064990    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365627    6.174526   19.663982    ( 0.0000,  0.0000,  0.0000)
  58 H      7.568293    6.908857   18.585064    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800242    6.849620   20.003410    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053369    9.023030   19.662487    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213547    8.880850   18.584077    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791645    8.471635   19.714754    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355706    9.350578   18.546108    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890065    5.936322   20.279825    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823473    7.513888   20.294418    ( 0.0000,  0.0000,  0.0000)
  66 O      7.535779    2.589819   19.553122    ( 0.0000,  0.0000,  0.0000)
  67 O      4.063411    4.455857   19.580402    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334001    0.402900   19.559134    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127545    2.299812   20.442604    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748319    6.931331   19.573197    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063455    8.954757   19.580340    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347823    4.854377   19.545728    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359445    6.741607   20.640595    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875649    1.472389   14.186079    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156016    3.693494   14.192283    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444544    1.472964   14.196974    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732827    3.690971   14.194338    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010958    4.421871   16.314134    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.728029    2.201584   16.315060    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443189    4.427776   16.268395    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153258    2.198931   16.304070    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446642    5.926137   14.194148    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730514    8.145480   14.199415    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010213    5.917406   14.198961    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292991    8.148135   14.190836    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.297018    6.651181   16.287100    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.009052    8.873551   16.322556    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728212    6.653924   16.316346    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010129    1.464160   14.200196    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294095    3.695772   14.190163    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867164    4.426525   16.294797    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297958    2.197580   16.283542    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877009    5.920774   14.191050    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159621    8.146722   14.186354    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439038    8.881268   16.286947    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156251    6.655725   16.293678    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867831    8.879947   16.269849    ( 0.0000,  0.0000,  0.0000)
 122 H      8.094699    1.734435   19.654251    ( 0.0000,  0.0000,  0.0000)
 123 H     15.041983    2.640252   18.578470    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626123    2.507772   20.155999    ( 0.0000,  0.0000,  0.0000)
 125 H     10.356735    4.579351   19.758000    ( 0.0000,  0.0000,  0.0000)
 126 H     11.657788    4.434605   18.537501    ( 0.0000,  0.0000,  0.0000)
 127 H      8.607194    3.916293   19.840868    ( 0.0000,  0.0000,  0.0000)
 128 H     12.293656    1.594815   20.106744    ( 0.0000,  0.0000,  0.0000)
 129 H     12.053419    3.469585   19.954782    ( 0.0000,  0.0000,  0.0000)
 130 H      8.697528    5.561177   19.826065    ( 0.0000,  0.0000,  0.0000)
 131 H     15.066539    7.072805   18.554728    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839134    6.732003   20.057854    ( 0.0000,  0.0000,  0.0000)
 133 H     10.750715    8.977985   19.660675    ( 0.0000,  0.0000,  0.0000)
 134 H     11.921883    8.902488   18.584094    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542117    8.417249   19.672354    ( 0.0000,  0.0000,  0.0000)
 136 H      9.114954    9.343146   18.531023    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359640    5.809244   20.033027    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336210    7.509751   20.097237    ( 0.0000,  0.0000,  0.0000)
 139 O     15.185861    2.619147   19.578596    ( 0.0000,  0.0000,  0.0000)
 140 O     11.557333    4.468841   19.546776    ( 0.0000,  0.0000,  0.0000)
 141 O      9.074133    0.381281   19.542870    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642408    2.486871   20.440974    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183783    7.003411   19.564239    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768495    8.904869   19.587014    ( 0.0000,  0.0000,  0.0000)
 145 O      9.205518    4.701889   20.070499    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831109    6.646841   20.431025    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:26:01  -3.66   +inf  -537.222579    3             
iter:   2  14:26:58  -4.62  -3.21  -537.214905    3             
iter:   3  14:27:56  -5.13  -3.31  -537.209592    3             
iter:   4  14:28:53  -4.86  -3.42  -537.205666    3             
iter:   5  14:29:50  -5.17  -3.59  -537.203645    3             
iter:   6  14:30:47  -5.59  -3.72  -537.203133    3             
iter:   7  14:31:45  -5.83  -3.86  -537.202632    3             
iter:   8  14:32:42  -5.74  -4.07  -537.202404    2             
iter:   9  14:33:39  -6.05  -4.11  -537.202265    2             
iter:  10  14:34:37  -6.98  -4.43  -537.202219    2             
iter:  11  14:35:34  -6.91  -4.42  -537.202334    2             
iter:  12  14:36:31  -6.94  -4.54  -537.202343    2             
iter:  13  14:37:29  -7.56  -4.67  -537.202299    2             

Converged after 13 iterations.

Dipole moment: (92.484697, -17.486135, 0.951876) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.741827
Potential:     +923.811062
External:        +0.000000
XC:            -249.578387
Entropy (-ST):   -1.072096
Local:          +21.842902
--------------------------
Free energy:   -537.738346
Extrapolated:  -537.202299

Fermi level: -1.93821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02808    0.35534
  0   592     -2.01251    0.33883
  0   593     -1.91917    0.22628
  0   594     -1.90128    0.20436

  1   591     -2.08295    0.40480
  1   592     -2.01887    0.34569
  1   593     -1.99594    0.32022
  1   594     -1.98465    0.30703


No gap

Forces in eV/Ang:
  0 Cu   -0.00115   -0.00010    0.03522
  1 Cu    0.00102    0.00357    0.04583
  2 Cu    0.00120   -0.00002    0.04252
  3 Cu    0.00086    0.00118    0.04463
  4 Cu    0.00493   -0.00782   -0.04558
  5 Cu    0.00878   -0.00702   -0.03761
  6 Cu   -0.00097   -0.00837   -0.02807
  7 Cu   -0.00553   -0.01090   -0.02656
  8 Cu    0.00094    0.00003   -0.00207
  9 Cu   -0.00101    0.00014   -0.00061
 10 Cu    0.00021    0.00001    0.00017
 11 Cu    0.00166   -0.00076    0.00353
 12 Cu   -0.00310   -0.00047   -0.00032
 13 Cu    0.00182    0.00077    0.00163
 14 Cu    0.00226    0.00084    0.00098
 15 Cu    0.00125    0.00099   -0.00148
 16 Cu   -0.00073    0.00092    0.04454
 17 Cu   -0.00128    0.00104    0.03541
 18 Cu    0.00205    0.00012    0.03629
 19 Cu    0.00078   -0.00035    0.03971
 20 Cu   -0.01021   -0.01360   -0.04262
 21 Cu   -0.00843   -0.01010   -0.02888
 22 Cu   -0.00323   -0.00196   -0.03445
 23 Cu   -0.00087   -0.00001    0.00141
 24 Cu   -0.00086   -0.00236    0.00129
 25 Cu   -0.00290   -0.00067    0.00399
 26 Cu   -0.00331   -0.00057   -0.00057
 27 Cu   -0.00270    0.00212   -0.00023
 28 Cu    0.00067   -0.00180    0.00214
 29 Cu    0.00042   -0.00046    0.00175
 30 Cu    0.00145   -0.00014    0.04470
 31 Cu    0.00028    0.00165    0.03609
 32 Cu   -0.00815    0.00203   -0.05482
 33 Cu   -0.00605   -0.00433   -0.05467
 34 Cu    0.00095    0.00092    0.00167
 35 Cu   -0.00320   -0.00130    0.00258
 36 Cu    0.00064    0.00103   -0.00297
 37 Cu   -0.00276   -0.00163   -0.00148
 38 Cu    0.00011    0.00125    0.04228
 39 Cu    0.00042    0.00226    0.04501
 40 Cu   -0.00675   -0.00336   -0.05388
 41 Cu    0.00578   -0.00738   -0.03980
 42 Cu    0.00682   -0.00642   -0.03931
 43 Cu    0.00318   -0.00168   -0.00215
 44 Cu   -0.00027   -0.00232   -0.00074
 45 Cu    0.00166   -0.00243   -0.00117
 46 Cu    0.00203   -0.00006    0.00159
 47 Cu   -0.00123   -0.00275    0.00083
 48 H    -0.00403   -0.00162    0.00061
 49 H    -0.00223   -0.00672   -0.01439
 50 H     0.02508   -0.00013   -0.00509
 51 H     0.01943   -0.00389    0.00355
 52 H    -0.00259    0.00182    0.02698
 53 H     0.00343    0.01191    0.00622
 54 H     0.00428    0.00526   -0.00614
 55 H    -0.00788   -0.03453   -0.00786
 56 H     0.00561    0.00300    0.00819
 57 H    -0.01593    0.02265   -0.01307
 58 H    -0.00283    0.00164   -0.02207
 59 H     0.00135    0.00321    0.00285
 60 H     0.00387    0.00558   -0.00914
 61 H    -0.00556    0.00052   -0.00177
 62 H    -0.02226   -0.03610    0.00619
 63 H     0.00278    0.00486   -0.01603
 64 H    -0.00014    0.00536    0.00160
 65 H    -0.00882    0.00631   -0.00380
 66 O     0.00037   -0.01246    0.01699
 67 O    -0.01479   -0.00182   -0.03241
 68 O     0.00771    0.03056    0.00906
 69 O    -0.02290    0.03671   -0.00106
 70 O     0.00139   -0.00194    0.00543
 71 O     0.01555    0.00808    0.01977
 72 O    -0.00353   -0.01493    0.00984
 73 O     0.00047   -0.00787    0.01847
 74 Cu   -0.00011    0.00103    0.03761
 75 Cu    0.00123    0.00277    0.04343
 76 Cu    0.00208    0.00198    0.04229
 77 Cu    0.00079    0.00036    0.04273
 78 Cu    0.00058   -0.00565   -0.03184
 79 Cu    0.01199   -0.00434   -0.04781
 80 Cu   -0.00314   -0.02107   -0.03972
 81 Cu   -0.00163   -0.00993   -0.02038
 82 Cu   -0.00413    0.00072   -0.00391
 83 Cu   -0.00145    0.00076    0.00379
 84 Cu   -0.00016    0.00041    0.00006
 85 Cu   -0.00089    0.00049   -0.00254
 86 Cu   -0.00276    0.00180   -0.00092
 87 Cu   -0.00441   -0.00229    0.00095
 88 Cu   -0.00096   -0.00100   -0.00421
 89 Cu    0.00282   -0.00029   -0.00221
 90 Cu   -0.00138   -0.00079    0.04486
 91 Cu   -0.00072    0.00245    0.03741
 92 Cu    0.00152    0.00187    0.03713
 93 Cu    0.00060   -0.00074    0.04383
 94 Cu   -0.00890   -0.01631   -0.03169
 95 Cu   -0.00027   -0.01001   -0.02526
 96 Cu   -0.00966   -0.00299   -0.03842
 97 Cu    0.00034    0.00023   -0.00166
 98 Cu    0.00156    0.00141   -0.00062
 99 Cu    0.00120    0.00036   -0.00254
100 Cu    0.00112    0.00072   -0.00224
101 Cu   -0.00308    0.00152   -0.00167
102 Cu   -0.00369   -0.00299    0.00236
103 Cu   -0.00142    0.00161   -0.00002
104 Cu    0.00039   -0.00005    0.04356
105 Cu   -0.00142    0.00266    0.03581
106 Cu   -0.01052   -0.00168   -0.03670
107 Cu   -0.00554    0.00182   -0.05113
108 Cu    0.00127   -0.00120   -0.00339
109 Cu    0.00359    0.00070   -0.00255
110 Cu    0.00187   -0.00031   -0.00414
111 Cu   -0.00061   -0.00079    0.00023
112 Cu    0.00205    0.00145    0.04050
113 Cu    0.00260   -0.00000    0.04272
114 Cu   -0.00285   -0.01222   -0.05207
115 Cu    0.01080   -0.00508   -0.04456
116 Cu    0.00798   -0.00863   -0.03581
117 Cu   -0.00221   -0.00043    0.00228
118 Cu   -0.00004    0.00014   -0.00406
119 Cu    0.00146   -0.00066   -0.00248
120 Cu    0.00196   -0.00014   -0.00150
121 Cu   -0.00194   -0.00120    0.00320
122 H    -0.00275    0.00917   -0.00715
123 H    -0.01795    0.00223   -0.04588
124 H    -0.02007    0.00961   -0.00019
125 H     0.00278    0.02212   -0.01610
126 H    -0.00812    0.01925    0.01297
127 H     0.00063   -0.00047   -0.00328
128 H    -0.00194    0.02622    0.00517
129 H     0.00083    0.01227   -0.00070
130 H    -0.00254    0.01548   -0.00642
131 H     0.01140   -0.00824    0.01699
132 H     0.00059    0.00022   -0.00410
133 H     0.00267    0.00431    0.00011
134 H    -0.00319    0.00475    0.01399
135 H     0.00190   -0.00309    0.00072
136 H    -0.00153   -0.00252   -0.00593
137 H    -0.00246    0.01499    0.00374
138 H    -0.00556   -0.00346   -0.00244
139 O     0.01491   -0.01582    0.04450
140 O     0.02583   -0.02961   -0.00335
141 O    -0.00724   -0.00599   -0.00081
142 O     0.00336   -0.03261   -0.02836
143 O     0.01178    0.00195    0.00403
144 O     0.00699    0.01345   -0.01356
145 O    -0.05625   -0.01523    0.03062
146 O    -0.00055   -0.00639    0.00710

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    OCu |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|                 H                   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  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     1.162736    1.469672   14.188056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445358    3.692040   14.188406    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732110    1.473545   14.195658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017661    3.693661   14.195830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295297    4.423360   16.312345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015229    2.202683   16.309874    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724552    4.426511   16.281649    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440272    2.196995   16.302194    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730559    5.924617   14.195768    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017936    8.145467   14.196671    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296345    5.917750   14.193769    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583322    8.151602   14.184661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582875    6.654816   16.261961    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294834    8.878339   16.306397    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011891    6.652730   16.308476    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299313    1.468110   14.194608    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585085    3.699762   14.193943    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156023    4.425366   16.277780    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586227    2.199923   16.279603    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161819    5.922899   14.188120    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444950    8.143966   14.189119    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724627    8.879643   16.279404    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439139    6.648924   16.305214    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154888    8.876478   16.280090    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326505    1.778870   19.699724    ( 0.0000,  0.0000,  0.0000)
  49 H      7.420746    2.665805   18.547035    ( 0.0000,  0.0000,  0.0000)
  50 H      6.117510    2.373042   20.090636    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056368    4.560790   19.677685    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207059    4.496939   18.578535    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791200    4.010023   19.676418    ( 0.0000,  0.0000,  0.0000)
  54 H      1.403580    4.900176   18.532875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695762    1.426373   20.054063    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616678    3.153543   20.065317    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365167    6.175397   19.663454    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567543    6.909256   18.584117    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800332    6.849748   20.003505    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054115    9.024105   19.662148    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213362    8.881048   18.584440    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791364    8.470916   19.714844    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356129    9.351097   18.545555    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890434    5.936390   20.279777    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822880    7.513701   20.294856    ( 0.0000,  0.0000,  0.0000)
  66 O      7.535407    2.589359   19.553279    ( 0.0000,  0.0000,  0.0000)
  67 O      4.063280    4.455955   19.579953    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333730    0.403328   19.558934    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127530    2.300050   20.442138    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747727    6.931526   19.572257    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064387    8.955396   19.580864    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347530    4.854221   19.546144    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359054    6.741469   20.641579    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875330    1.472464   14.185785    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155860    3.693518   14.192290    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444475    1.472963   14.197002    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732810    3.690927   14.194149    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010917    4.421775   16.314078    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727933    2.201235   16.314877    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443202    4.427589   16.268034    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153354    2.198621   16.303574    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446557    5.926106   14.193821    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730550    8.145681   14.199302    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010354    5.917418   14.198701    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293137    8.148236   14.190640    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296906    6.651248   16.287096    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008804    8.873546   16.322494    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728161    6.654005   16.315981    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010301    1.464100   14.199951    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294391    3.695689   14.190007    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867116    4.426386   16.293866    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297840    2.197531   16.283743    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876678    5.920754   14.190938    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159523    8.146744   14.186055    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439056    8.881284   16.286613    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156260    6.655763   16.293070    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867680    8.879860   16.269549    ( 0.0000,  0.0000,  0.0000)
 122 H      8.094292    1.734060   19.654009    ( 0.0000,  0.0000,  0.0000)
 123 H     15.040333    2.639557   18.577791    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625983    2.506847   20.154862    ( 0.0000,  0.0000,  0.0000)
 125 H     10.359333    4.580487   19.757185    ( 0.0000,  0.0000,  0.0000)
 126 H     11.658485    4.436800   18.538442    ( 0.0000,  0.0000,  0.0000)
 127 H      8.606421    3.916558   19.840574    ( 0.0000,  0.0000,  0.0000)
 128 H     12.293289    1.593773   20.105513    ( 0.0000,  0.0000,  0.0000)
 129 H     12.055399    3.467318   19.955734    ( 0.0000,  0.0000,  0.0000)
 130 H      8.696103    5.561598   19.825466    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067417    7.072203   18.554828    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838921    6.732817   20.057495    ( 0.0000,  0.0000,  0.0000)
 133 H     10.750510    8.978740   19.660060    ( 0.0000,  0.0000,  0.0000)
 134 H     11.920966    8.903104   18.583891    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542091    8.417133   19.672400    ( 0.0000,  0.0000,  0.0000)
 136 H      9.114408    9.342706   18.530372    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359446    5.810965   20.033684    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336030    7.510501   20.097132    ( 0.0000,  0.0000,  0.0000)
 139 O     15.185095    2.618425   19.578701    ( 0.0000,  0.0000,  0.0000)
 140 O     11.557984    4.467607   19.547521    ( 0.0000,  0.0000,  0.0000)
 141 O      9.074480    0.380915   19.542489    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642548    2.485208   20.440217    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184074    7.004187   19.564418    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768196    8.905692   19.586423    ( 0.0000,  0.0000,  0.0000)
 145 O      9.203316    4.702315   20.071944    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830932    6.647774   20.431615    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:04  -5.14   +inf  -537.203639    3             
iter:   2  14:40:01  -6.09  -3.88  -537.203207    3             
iter:   3  14:40:59  -6.45  -4.04  -537.202872    2             
iter:   4  14:41:56  -6.30  -4.08  -537.202841    3             
iter:   5  14:42:53  -6.72  -4.31  -537.202809    2             
iter:   6  14:43:50  -6.82  -4.39  -537.202826    2             
iter:   7  14:44:48  -7.35  -4.50  -537.202773    2             
iter:   8  14:45:45  -6.91  -4.64  -537.202651    2             
iter:   9  14:46:42  -7.38  -4.66  -537.202709    2             
iter:  10  14:47:39  -8.16  -4.97  -537.202686    2             

Converged after 10 iterations.

Dipole moment: (92.461145, -17.645617, 0.951324) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1232.500023
Potential:     +923.580599
External:        +0.000000
XC:            -249.592677
Entropy (-ST):   -1.072178
Local:          +21.845505
--------------------------
Free energy:   -537.738775
Extrapolated:  -537.202686

Fermi level: -1.93843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.02819    0.35523
  0   592     -2.01276    0.33886
  0   593     -1.91947    0.22637
  0   594     -1.90147    0.20432

  1   591     -2.08318    0.40481
  1   592     -2.01900    0.34560
  1   593     -1.99608    0.32014
  1   594     -1.98494    0.30711


No gap

Forces in eV/Ang:
  0 Cu   -0.00084   -0.00017    0.03553
  1 Cu    0.00118    0.00347    0.04604
  2 Cu    0.00148   -0.00006    0.04304
  3 Cu    0.00116    0.00119    0.04498
  4 Cu    0.00542   -0.00795   -0.04595
  5 Cu    0.00923   -0.00734   -0.03824
  6 Cu   -0.00126   -0.00827   -0.02853
  7 Cu   -0.00553   -0.01109   -0.02676
  8 Cu   -0.00040   -0.00018   -0.00076
  9 Cu   -0.00079    0.00036   -0.00063
 10 Cu    0.00111   -0.00024   -0.00120
 11 Cu    0.00105   -0.00150    0.00052
 12 Cu   -0.00079    0.00045   -0.00225
 13 Cu    0.00097    0.00085   -0.00429
 14 Cu    0.00023    0.00136   -0.00542
 15 Cu   -0.00051    0.00095   -0.00561
 16 Cu   -0.00080    0.00086    0.04491
 17 Cu   -0.00151    0.00115    0.03576
 18 Cu    0.00225    0.00015    0.03663
 19 Cu    0.00088   -0.00031    0.04002
 20 Cu   -0.01041   -0.01413   -0.04324
 21 Cu   -0.00818   -0.01028   -0.02914
 22 Cu   -0.00350   -0.00196   -0.03462
 23 Cu   -0.00115    0.00036   -0.00003
 24 Cu   -0.00009   -0.00065   -0.00058
 25 Cu   -0.00192   -0.00002    0.00037
 26 Cu   -0.00217    0.00087   -0.00208
 27 Cu   -0.00112   -0.00035   -0.00463
 28 Cu   -0.00001   -0.00226   -0.00384
 29 Cu   -0.00017   -0.00103   -0.00166
 30 Cu    0.00141   -0.00011    0.04484
 31 Cu    0.00002    0.00159    0.03615
 32 Cu   -0.00877    0.00190   -0.05567
 33 Cu   -0.00569   -0.00461   -0.05593
 34 Cu    0.00033   -0.00054   -0.00065
 35 Cu   -0.00180   -0.00125   -0.00084
 36 Cu   -0.00085    0.00167   -0.00559
 37 Cu   -0.00029    0.00017   -0.00498
 38 Cu    0.00035    0.00130    0.04263
 39 Cu    0.00073    0.00223    0.04540
 40 Cu   -0.00647   -0.00339   -0.05462
 41 Cu    0.00601   -0.00754   -0.04054
 42 Cu    0.00745   -0.00655   -0.04037
 43 Cu    0.00096   -0.00022   -0.00073
 44 Cu   -0.00117   -0.00181   -0.00118
 45 Cu    0.00023   -0.00278   -0.00500
 46 Cu    0.00019   -0.00046   -0.00290
 47 Cu   -0.00220   -0.00284   -0.00237
 48 H    -0.00452    0.00411   -0.00028
 49 H     0.00232   -0.00486   -0.00251
 50 H     0.00984    0.00117   -0.00148
 51 H     0.00347   -0.00161    0.00257
 52 H    -0.00054    0.00057    0.01196
 53 H     0.00491    0.00946    0.00311
 54 H     0.00575    0.00343   -0.00303
 55 H     0.00158   -0.00862   -0.00039
 56 H     0.00433    0.00238    0.00252
 57 H    -0.00191    0.00654   -0.00183
 58 H    -0.00389   -0.00246   -0.01969
 59 H    -0.00012    0.00068   -0.00160
 60 H     0.00662    0.00472   -0.00098
 61 H     0.00127    0.00022   -0.00442
 62 H    -0.00290   -0.00499   -0.00241
 63 H    -0.00032    0.00152   -0.00338
 64 H    -0.00189   -0.00066   -0.00110
 65 H     0.00051   -0.00205   -0.00065
 66 O    -0.00357   -0.01369    0.00188
 67 O     0.00289   -0.00022   -0.01231
 68 O    -0.00321   -0.00056    0.00456
 69 O    -0.01104    0.00511   -0.00571
 70 O     0.00556    0.00670    0.00994
 71 O    -0.00167    0.00438    0.01332
 72 O    -0.00476   -0.01039    0.00628
 73 O    -0.00150    0.00526    0.01065
 74 Cu   -0.00030    0.00105    0.03771
 75 Cu    0.00118    0.00274    0.04375
 76 Cu    0.00173    0.00205    0.04232
 77 Cu    0.00047    0.00031    0.04294
 78 Cu    0.00001   -0.00554   -0.03195
 79 Cu    0.01189   -0.00398   -0.04832
 80 Cu   -0.00310   -0.02099   -0.04033
 81 Cu   -0.00192   -0.00978   -0.02088
 82 Cu   -0.00266   -0.00021   -0.00407
 83 Cu   -0.00081    0.00023    0.00051
 84 Cu    0.00015    0.00070   -0.00151
 85 Cu    0.00005    0.00038   -0.00178
 86 Cu   -0.00266    0.00241   -0.00422
 87 Cu   -0.00289   -0.00063   -0.00401
 88 Cu   -0.00020    0.00012   -0.00540
 89 Cu    0.00190    0.00033   -0.00419
 90 Cu   -0.00125   -0.00080    0.04521
 91 Cu   -0.00056    0.00240    0.03785
 92 Cu    0.00139    0.00181    0.03750
 93 Cu    0.00056   -0.00070    0.04418
 94 Cu   -0.00895   -0.01619   -0.03235
 95 Cu   -0.00050   -0.01004   -0.02609
 96 Cu   -0.00947   -0.00284   -0.03934
 97 Cu    0.00113    0.00074   -0.00163
 98 Cu    0.00178   -0.00001   -0.00056
 99 Cu    0.00080    0.00030   -0.00102
100 Cu    0.00041   -0.00036   -0.00042
101 Cu   -0.00337    0.00059   -0.00584
102 Cu   -0.00248   -0.00377   -0.00250
103 Cu   -0.00089    0.00074   -0.00160
104 Cu    0.00037   -0.00008    0.04400
105 Cu   -0.00125    0.00273    0.03621
106 Cu   -0.01020   -0.00168   -0.03781
107 Cu   -0.00580    0.00262   -0.05157
108 Cu    0.00067   -0.00038   -0.00124
109 Cu    0.00112    0.00075   -0.00082
110 Cu    0.00200    0.00054   -0.00103
111 Cu   -0.00086   -0.00021   -0.00333
112 Cu    0.00171    0.00140    0.04092
113 Cu    0.00231    0.00011    0.04305
114 Cu   -0.00333   -0.01263   -0.05271
115 Cu    0.01074   -0.00511   -0.04533
116 Cu    0.00716   -0.00884   -0.03608
117 Cu   -0.00098    0.00016   -0.00057
118 Cu   -0.00009    0.00033   -0.00406
119 Cu    0.00087   -0.00227   -0.00666
120 Cu    0.00276   -0.00031   -0.00145
121 Cu    0.00054   -0.00110   -0.00267
122 H     0.00191    0.00664   -0.00476
123 H    -0.01021    0.00189   -0.01501
124 H    -0.00501    0.00933    0.00040
125 H    -0.01905    0.01156   -0.00152
126 H    -0.00547    0.01593    0.00205
127 H    -0.00311    0.00227   -0.00389
128 H    -0.00613    0.01649    0.00089
129 H    -0.00941    0.00762   -0.00384
130 H    -0.00675    0.00005   -0.00251
131 H     0.00687   -0.00152    0.00959
132 H    -0.00052   -0.00018    0.00035
133 H    -0.00346    0.00389    0.00271
134 H     0.00465    0.00434   -0.00319
135 H     0.00376   -0.00485   -0.00081
136 H     0.00094   -0.00524    0.00065
137 H    -0.00587    0.00252    0.00124
138 H    -0.00348   -0.00007    0.00027
139 O     0.01462   -0.01372    0.01112
140 O    -0.00391   -0.00394    0.00792
141 O    -0.00969   -0.00485   -0.00516
142 O    -0.00247   -0.01211   -0.01504
143 O    -0.00060    0.00683   -0.00074
144 O     0.00837    0.00276    0.00471
145 O     0.01145   -0.00238    0.01068
146 O     0.00863    0.00769    0.00003

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   435.180   435.177   0.4% |
 Symmetrize density:                         0.003     0.003   0.0% |
Forces:                                   3549.694  3549.694   3.3% ||
Hamiltonian:                               310.062     2.051   0.0% |
 Atomic:                                    26.476     0.175   0.0% |
  XC Correction:                            26.301    26.301   0.0% |
 Calculate atomic Hamiltonians:            218.754   218.754   0.2% |
 Communicate:                                8.616     8.616   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.517     0.517   0.0% |
 XC 3D grid:                                53.648    53.648   0.1% |
LCAO initialization:                        86.798     0.163   0.0% |
 LCAO eigensolver:                           8.823     0.004   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 7.296     7.296   0.0% |
  Orbital Layouts:                           1.347     1.347   0.0% |
  Potential matrix:                          0.122     0.122   0.0% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                              74.734    74.734   0.1% |
 Set positions (LCAO WFS):                   3.078     2.584   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.211     0.211   0.0% |
  mktci:                                     0.276     0.276   0.0% |
PWDescriptor:                                0.138     0.138   0.0% |
Redistribute:                                0.099     0.099   0.0% |
SCF-cycle:                               101018.043   505.501   0.5% |
 Davidson:                               90624.254 28865.691  27.2% |----------|
  Apply H:                                4732.230  4606.578   4.3% |-|
   HMM T:                                  125.652   125.652   0.1% |
  Subspace diag:                         12140.469     0.273   0.0% |
   calc_h_matrix:                         6899.904  2299.476   2.2% ||
    Apply H:                              4600.427  4474.680   4.2% |-|
     HMM T:                                125.747   125.747   0.1% |
   diagonalize:                            738.851   738.851   0.7% |
   rotate_psi:                            4501.441  4501.441   4.2% |-|
  calc. matrices:                        26551.922 17340.500  16.3% |------|
   Apply H:                               9211.422  8960.901   8.4% |--|
    HMM T:                                 250.521   250.521   0.2% |
  diagonalize:                            9142.696  9142.696   8.6% |--|
  rotate_psi:                             9191.246  9191.246   8.7% |--|
 Density:                                 5289.027     0.050   0.0% |
  Atomic density matrices:                  32.852    32.852   0.0% |
  Mix:                                    2884.998  2884.998   2.7% ||
  Multipole moments:                         2.387     2.387   0.0% |
  Pseudo density:                         2368.741  2368.696   2.2% ||
   Symmetrize density:                       0.045     0.045   0.0% |
 Hamiltonian:                             3792.096    25.199   0.0% |
  Atomic:                                  323.822     2.202   0.0% |
   XC Correction:                          321.620   321.620   0.3% |
  Calculate atomic Hamiltonians:          2678.709  2678.709   2.5% ||
  Communicate:                              96.177    96.177   0.1% |
  Poisson:                                   6.265     6.265   0.0% |
  XC 3D grid:                              661.924   661.924   0.6% |
 Orthonormalize:                           807.165     0.032   0.0% |
  calc_s_matrix:                            89.000    89.000   0.1% |
  inverse-cholesky:                         32.186    32.186   0.0% |
  projections:                             519.647   519.647   0.5% |
  rotate_psi_s:                            166.300   166.300   0.2% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     707.534   707.534   0.7% |
-------------------------------------------------------------------
Total:                                             106107.550 100.0%

Date: Sun Aug 29 14:48:06 2021
