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

User:   hhkri@x148.nifl.fysik.dtu.dk
Date:   Sat Aug 28 09:37:40 2021
Arch:   x86_64
Pid:    3759
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: 411.36 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|    H  OO       H H    H  OO       H |  
 |   H|O      H    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O | H  Ou    Cu    Ou  H  Ou    Cu    Cu|  
 |  H |    H      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     1.139409    1.483485   14.205604    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443123    3.693053   14.175025    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739982    1.482274   14.199659    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009678    3.698296   14.177050    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280754    4.443759   16.325698    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991006    2.203414   16.328279    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697691    4.446576   16.251248    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431952    2.204535   16.277564    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729637    5.932267   14.188865    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013952    8.151656   14.184763    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293746    5.908995   14.204616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578866    8.153768   14.176453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579419    6.655172   16.262708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288699    8.855574   16.284983    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004223    6.658150   16.296934    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298178    1.468763   14.193476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579488    3.696533   14.183849    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164428    4.448617   16.236640    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580285    2.204650   16.354802    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158041    5.930537   14.176514    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441123    8.149329   14.174627    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718978    8.885167   16.258340    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433543    6.670568   16.287906    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145093    8.880253   16.254092    ( 0.0000,  0.0000,  0.0000)
  48 H      0.441414    1.716530   19.833883    ( 0.0000,  0.0000,  0.0000)
  49 H      6.256386    2.962132   17.213760    ( 0.0000,  0.0000,  0.0000)
  50 H      6.741020    2.481154   20.044168    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000067    4.638408   19.675213    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175331    4.606104   18.595147    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766469    3.796028   19.696346    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362942    4.723603   18.544556    ( 0.0000,  0.0000,  0.0000)
  55 H      4.746099    1.541213   20.265663    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694236    3.121114   20.284539    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369852    6.010399   19.679829    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363356    6.912479   18.577622    ( 0.0000,  0.0000,  0.0000)
  59 H      6.709282    6.882781   20.152611    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030644    8.942353   19.645914    ( 0.0000,  0.0000,  0.0000)
  61 H      4.221100    8.954649   18.582271    ( 0.0000,  0.0000,  0.0000)
  62 H      0.829423    8.271785   19.713035    ( 0.0000,  0.0000,  0.0000)
  63 H      1.306516    9.235069   18.572355    ( 0.0000,  0.0000,  0.0000)
  64 H      4.640435    5.919524   20.101924    ( 0.0000,  0.0000,  0.0000)
  65 H      4.644410    7.644668   20.099100    ( 0.0000,  0.0000,  0.0000)
  66 O      7.668018    2.562343   19.617094    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022676    4.649381   19.586184    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372490    0.209141   19.568274    ( 0.0000,  0.0000,  0.0000)
  69 O      5.197540    2.342127   20.651375    ( 0.0000,  0.0000,  0.0000)
  70 O      7.514421    6.870419   19.573927    ( 0.0000,  0.0000,  0.0000)
  71 O      4.053465    8.915053   19.572877    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328254    4.687068   19.548175    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115136    6.780129   20.492060    ( 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     8.850408    1.483485   14.205604    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154122    3.693053   14.175025    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450981    1.482274   14.199659    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720677    3.698296   14.177050    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.991753    4.443759   16.325698    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.702005    2.203414   16.328279    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.408690    4.446576   16.251248    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142951    2.204535   16.277564    ( 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    11.440636    5.932267   14.188865    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724951    8.151656   14.184763    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004745    5.908995   14.204616    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289865    8.153768   14.176453    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290418    6.655172   16.262708    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999698    8.855574   16.284983    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715222    6.658150   16.296934    ( 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    14.009177    1.468763   14.193476    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290487    3.696533   14.183849    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875427    4.448617   16.236640    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291284    2.204650   16.354802    ( 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     8.869040    5.930537   14.176514    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152122    8.149329   14.174627    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429977    8.885167   16.258340    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144542    6.670568   16.287906    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856092    8.880253   16.254092    ( 0.0000,  0.0000,  0.0000)
 122 H      8.152413    1.716530   19.833883    ( 0.0000,  0.0000,  0.0000)
 123 H     13.967385    2.962132   17.213760    ( 0.0000,  0.0000,  0.0000)
 124 H     14.452019    2.481154   20.044168    ( 0.0000,  0.0000,  0.0000)
 125 H     10.711066    4.638408   19.675213    ( 0.0000,  0.0000,  0.0000)
 126 H     11.886330    4.606104   18.595147    ( 0.0000,  0.0000,  0.0000)
 127 H      8.477468    3.796028   19.696346    ( 0.0000,  0.0000,  0.0000)
 128 H     12.457098    1.541213   20.265663    ( 0.0000,  0.0000,  0.0000)
 129 H     12.405235    3.121114   20.284539    ( 0.0000,  0.0000,  0.0000)
 130 H      8.380851    5.510399   19.679829    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074355    6.912479   18.577622    ( 0.0000,  0.0000,  0.0000)
 132 H     13.820281    6.782781   20.152611    ( 0.0000,  0.0000,  0.0000)
 133 H     10.741643    8.942353   19.645914    ( 0.0000,  0.0000,  0.0000)
 134 H     11.932099    8.954649   18.582271    ( 0.0000,  0.0000,  0.0000)
 135 H      8.540422    8.271785   19.713035    ( 0.0000,  0.0000,  0.0000)
 136 H      9.017515    9.235069   18.572355    ( 0.0000,  0.0000,  0.0000)
 137 H     12.351434    5.919524   20.101924    ( 0.0000,  0.0000,  0.0000)
 138 H     12.355409    7.644668   20.099100    ( 0.0000,  0.0000,  0.0000)
 139 O     15.379017    2.562343   19.617094    ( 0.0000,  0.0000,  0.0000)
 140 O     11.733675    4.649381   19.586184    ( 0.0000,  0.0000,  0.0000)
 141 O      9.083489    0.209141   19.568274    ( 0.0000,  0.0000,  0.0000)
 142 O     12.908539    2.342127   20.651375    ( 0.0000,  0.0000,  0.0000)
 143 O     15.225420    6.870419   19.573927    ( 0.0000,  0.0000,  0.0000)
 144 O     11.764464    8.915053   19.572877    ( 0.0000,  0.0000,  0.0000)
 145 O      9.039253    4.687068   19.548175    ( 0.0000,  0.0000,  0.0000)
 146 O     12.826135    6.780129   20.492060    ( 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  09:40:13  +0.55   +inf  -634.668896    3             
iter:   2  09:41:10  -1.44  -1.13  -609.886269    37            
iter:   3  09:42:07  -0.72  -1.18  -735.195508    39            
iter:   4  09:43:04  -0.35  -1.06  -650.818525    39            
iter:   5  09:44:02  -1.71  -1.38  -580.908247    36            
iter:   6  09:44:59  -2.06  -1.53  -560.556175    4             
iter:   7  09:45:56  -1.59  -1.61  -542.491472    4             
iter:   8  09:46:53  -2.97  -1.69  -541.400703    4             
iter:   9  09:47:50  -1.56  -1.76  -539.027149    35            
iter:  10  09:48:48  -2.69  -1.89  -539.576124    3             
iter:  11  09:49:45  -3.22  -1.87  -538.189493    4             
iter:  12  09:50:42  -2.07  -1.92  -537.009430    4             
iter:  13  09:51:39  -3.38  -2.29  -536.577928    4             
iter:  14  09:52:36  -3.88  -2.57  -536.474674    3             
iter:  15  09:53:34  -2.90  -2.62  -536.754734    3             
iter:  16  09:54:31  -3.49  -2.44  -536.467728    4             
iter:  17  09:55:28  -4.36  -2.72  -536.430206    3             
iter:  18  09:56:25  -3.99  -2.80  -536.374521    3             
iter:  19  09:57:22  -4.63  -3.12  -536.369309    3             
iter:  20  09:58:20  -5.11  -3.31  -536.369793    3             
iter:  21  09:59:17  -5.47  -3.44  -536.369749    2             
iter:  22  10:00:14  -6.16  -3.58  -536.369703    3             
iter:  23  10:01:11  -5.88  -3.62  -536.369583    3             
iter:  24  10:02:08  -5.22  -3.69  -536.370217    3             
iter:  25  10:03:06  -6.83  -3.69  -536.369632    2             
iter:  26  10:04:03  -6.04  -3.79  -536.369174    2             
iter:  27  10:05:00  -6.85  -3.95  -536.369190    3             
iter:  28  10:05:58  -6.90  -4.20  -536.369111    2             
iter:  29  10:06:55  -6.12  -4.15  -536.369092    2             
iter:  30  10:07:52  -6.72  -4.23  -536.368999    2             
iter:  31  10:08:49  -7.89  -4.41  -536.369020    2             

Converged after 31 iterations.

Dipole moment: (79.230286, -22.508295, -0.931613) |e|*Ang

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

Kinetic:       -1213.282860
Potential:     +909.547011
External:        +0.000000
XC:            -254.009822
Entropy (-ST):   -1.056496
Local:          +21.904899
--------------------------
Free energy:   -536.897268
Extrapolated:  -536.369020

Fermi level: -2.71686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.85188    0.39708
  0   592     -2.76952    0.31435
  0   593     -2.72534    0.26059
  0   594     -2.67212    0.19499

  1   591     -2.84986    0.39542
  1   592     -2.79450    0.34245
  1   593     -2.77759    0.32366
  1   594     -2.71904    0.25273


No gap

Forces in eV/Ang:
  0 Cu   -0.00012    0.00057    0.03464
  1 Cu   -0.00530   -0.00125    0.04627
  2 Cu    0.00118   -0.00888    0.04056
  3 Cu    0.00836   -0.00088    0.02612
  4 Cu   -0.01696   -0.02333   -0.10789
  5 Cu   -0.00747    0.02652    0.04277
  6 Cu    0.00489   -0.02066   -0.04543
  7 Cu   -0.01508   -0.00364   -0.07227
  8 Cu   -0.00409    0.00237    0.00480
  9 Cu   -0.00130    0.00037    0.01013
 10 Cu    0.00359    0.00178    0.01178
 11 Cu   -0.01002   -0.00117   -0.00278
 12 Cu   -0.02130   -0.02785   -0.05029
 13 Cu    0.01799    0.01332   -0.01230
 14 Cu   -0.00865   -0.00974   -0.03937
 15 Cu   -0.00594    0.00208   -0.02413
 16 Cu   -0.00127    0.00527    0.04510
 17 Cu    0.00887    0.00031    0.03392
 18 Cu    0.00767    0.00205    0.03603
 19 Cu   -0.00464   -0.00370    0.03528
 20 Cu   -0.01384   -0.04166   -0.02882
 21 Cu    0.00040    0.02068   -0.08087
 22 Cu   -0.02223    0.00766   -0.08133
 23 Cu    0.00000   -0.00420    0.01682
 24 Cu   -0.00107    0.00470    0.01853
 25 Cu   -0.00321   -0.00072    0.02993
 26 Cu   -0.00284    0.00804    0.00960
 27 Cu   -0.01809    0.02909   -0.12294
 28 Cu    0.00873    0.01452   -0.03997
 29 Cu   -0.00818   -0.00116   -0.02962
 30 Cu    0.00508    0.00305    0.04666
 31 Cu    0.00367   -0.00553    0.04528
 32 Cu    0.00716    0.01300   -0.08046
 33 Cu   -0.00337   -0.01980   -0.08293
 34 Cu    0.00013   -0.00525   -0.00522
 35 Cu    0.01698    0.00475    0.04073
 36 Cu   -0.00966   -0.00520   -0.02479
 37 Cu   -0.02416   -0.00966    0.03867
 38 Cu   -0.00419    0.00922    0.03761
 39 Cu   -0.00374    0.00540    0.05164
 40 Cu   -0.01110   -0.00094   -0.09642
 41 Cu    0.00884   -0.00818   -0.07390
 42 Cu    0.01057    0.00696   -0.05339
 43 Cu   -0.00398   -0.00312    0.00384
 44 Cu   -0.00250    0.00186    0.00549
 45 Cu   -0.01580    0.00341   -0.04766
 46 Cu   -0.00720    0.00370   -0.02845
 47 Cu   -0.00381   -0.00121   -0.02756
 48 H     0.02752   -0.02076    0.03657
 49 H     0.00250    0.00095   -0.00160
 50 H    -0.00082   -0.01989    0.04897
 51 H     0.31692    0.00948    0.02931
 52 H    -0.02310    0.01223    0.34813
 53 H     0.03000    0.04522    0.01569
 54 H     0.01475   -0.01658    0.15822
 55 H     0.00272   -0.05947    0.04437
 56 H     0.01171    0.07192    0.04504
 57 H     0.06797   -0.05875    0.04625
 58 H    -0.69368   -0.04255    0.93602
 59 H    -2.24478   -0.11590   -0.10198
 60 H     0.33166   -0.01406    0.02485
 61 H    -0.04018   -0.01252    0.36859
 62 H     0.04133    0.02221    0.03878
 63 H     0.00898   -0.01676    0.17031
 64 H     0.72276    1.55215    0.63075
 65 H     0.66343   -1.63863    0.67051
 66 O    -0.14364   -0.40243   -0.21776
 67 O    -0.46614   -0.70997   -0.58945
 68 O    -0.18067    0.02505   -0.18115
 69 O     0.00859   -0.01056   -0.08071
 70 O     2.71782    0.44678   -0.97174
 71 O    -0.46389    0.74267   -0.62766
 72 O    -0.20666    0.00418   -0.17227
 73 O    -0.56002    0.14884   -0.53800
 74 Cu    0.00008   -0.00023    0.04115
 75 Cu   -0.00447   -0.00340    0.04716
 76 Cu   -0.00033   -0.00292    0.03920
 77 Cu    0.00126   -0.00700    0.02102
 78 Cu   -0.02198   -0.01830   -0.09791
 79 Cu   -0.00696    0.02836    0.04358
 80 Cu    0.00175   -0.02430   -0.05935
 81 Cu   -0.01330   -0.00397   -0.07323
 82 Cu   -0.00304    0.00130    0.01525
 83 Cu   -0.01569    0.01180    0.05402
 84 Cu    0.00437   -0.00633    0.00245
 85 Cu    0.00838   -0.00358   -0.00624
 86 Cu    0.00466   -0.00956   -0.01088
 87 Cu    0.00596    0.00318   -0.01271
 88 Cu    0.05307   -0.00505   -0.07984
 89 Cu    0.01447   -0.03019   -0.04582
 90 Cu    0.00011    0.00441    0.04946
 91 Cu    0.01069   -0.00082    0.03712
 92 Cu    0.00584    0.00562    0.03447
 93 Cu   -0.00647   -0.00037    0.03483
 94 Cu   -0.01398   -0.04183   -0.03369
 95 Cu   -0.00342    0.01952   -0.07915
 96 Cu   -0.02176    0.00702   -0.07916
 97 Cu   -0.00221   -0.00359    0.02580
 98 Cu    0.00206    0.00478   -0.00095
 99 Cu    0.00340   -0.00062    0.00031
100 Cu   -0.00153    0.00143   -0.00223
101 Cu   -0.00274   -0.00234   -0.02904
102 Cu    0.00141    0.00133   -0.01755
103 Cu    0.00035    0.00167   -0.02334
104 Cu   -0.00122    0.00089    0.04070
105 Cu   -0.00017    0.00057    0.04945
106 Cu    0.00627    0.01255   -0.08288
107 Cu   -0.00225   -0.02208   -0.08980
108 Cu    0.00087    0.00120   -0.00142
109 Cu   -0.00055   -0.00142   -0.00019
110 Cu   -0.00382   -0.00251    0.29881
111 Cu   -0.00546    0.00627    0.01637
112 Cu   -0.00396    0.00801    0.03662
113 Cu   -0.00224    0.00545    0.04869
114 Cu   -0.01160   -0.00915   -0.08767
115 Cu    0.00670   -0.00818   -0.07154
116 Cu    0.00926    0.00700   -0.06212
117 Cu    0.00276   -0.01993    0.05746
118 Cu    0.00405    0.00831   -0.00135
119 Cu    0.00198   -0.00181   -0.02373
120 Cu    0.02923    0.04582   -0.05030
121 Cu    0.00532   -0.00335   -0.04344
122 H    -0.10155    0.07325    0.05622
123 H    -0.00031    0.00064   -0.00134
124 H    -0.05335   -0.00309    0.04299
125 H    -0.75773    0.16668   -0.05762
126 H    -0.06000    0.01336    0.25093
127 H     0.38015    0.93785   -0.19002
128 H    -0.00015    0.02985    0.05298
129 H    -0.04313    0.05137    0.02649
130 H     1.13037   -1.30314   -0.17267
131 H     0.01794   -0.01057    0.14115
132 H    -0.09672    0.00345    0.07128
133 H    -0.14466    0.00090    0.04816
134 H    -0.02105    0.00001    0.15838
135 H    -0.25937   -0.33760    0.06804
136 H    -0.02759   -0.00240    0.24548
137 H    -0.08452   -0.09257    0.01303
138 H     0.01769   -0.07595    0.07415
139 O    -0.01064   -0.01040   -0.10945
140 O     0.36828   -0.03871   -0.25394
141 O     0.28331    0.13140   -0.28063
142 O     0.07132   -0.04431   -0.08452
143 O    -0.02734    0.03682   -0.17879
144 O     0.08107    0.01635   -0.19435
145 O    -0.59826    0.41829    0.30391
146 O     0.08116    0.08711   -0.07499

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|    H  HO       H HO   H  HO       H |  
 |   H|O     OH    H    H        H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.139129    1.483648   14.205933    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443034    3.693078   14.175718    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740228    1.482396   14.200466    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008992    3.698216   14.176859    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279295    4.441852   16.322254    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992238    2.204326   16.327437    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697098    4.445909   16.248552    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431546    2.204677   16.275912    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729637    5.931979   14.190017    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013878    8.151978   14.186032    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293526    5.908946   14.206666    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578672    8.154319   14.177111    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578180    6.657164   16.254289    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289297    8.856569   16.282246    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003663    6.658071   16.294906    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298187    1.468404   14.193118    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580651    3.696858   14.186638    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163766    4.448261   16.234943    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578631    2.203989   16.357450    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157768    5.930324   14.176777    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440951    8.149456   14.175003    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717896    8.885401   16.255076    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433050    6.670821   16.285958    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144832    8.880170   16.252205    ( 0.0000,  0.0000,  0.0000)
  48 H      0.443298    1.715108   19.836387    ( 0.0000,  0.0000,  0.0000)
  49 H      6.256557    2.962197   17.213650    ( 0.0000,  0.0000,  0.0000)
  50 H      6.740964    2.479792   20.047522    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021769    4.639057   19.677220    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173749    4.606942   18.618986    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768523    3.799125   19.697421    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363952    4.722467   18.555390    ( 0.0000,  0.0000,  0.0000)
  55 H      4.746285    1.537141   20.268701    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695038    3.126039   20.287623    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374506    6.006376   19.682996    ( 0.0000,  0.0000,  0.0000)
  58 H      7.315855    6.909565   18.641718    ( 0.0000,  0.0000,  0.0000)
  59 H      6.555566    6.874845   20.145628    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053355    8.941390   19.647616    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218348    8.953792   18.607511    ( 0.0000,  0.0000,  0.0000)
  62 H      0.832253    8.273306   19.715690    ( 0.0000,  0.0000,  0.0000)
  63 H      1.307131    9.233922   18.584017    ( 0.0000,  0.0000,  0.0000)
  64 H      4.689927    6.025811   20.145116    ( 0.0000,  0.0000,  0.0000)
  65 H      4.689839    7.532460   20.145015    ( 0.0000,  0.0000,  0.0000)
  66 O      7.658182    2.534786   19.602183    ( 0.0000,  0.0000,  0.0000)
  67 O      3.990756    4.600764   19.545820    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360119    0.210856   19.555869    ( 0.0000,  0.0000,  0.0000)
  69 O      5.198128    2.341404   20.645848    ( 0.0000,  0.0000,  0.0000)
  70 O      7.700529    6.901013   19.507385    ( 0.0000,  0.0000,  0.0000)
  71 O      4.021699    8.965909   19.529896    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314103    4.687354   19.536379    ( 0.0000,  0.0000,  0.0000)
  73 O      5.076787    6.790321   20.455219    ( 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     8.850200    1.483574   14.206648    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.153047    3.693861   14.178724    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451280    1.481841   14.199826    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721251    3.698051   14.176623    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.992072    4.443105   16.324953    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.702413    2.203632   16.327409    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412324    4.446230   16.245781    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.143942    2.202468   16.274426    ( 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    11.440484    5.932021   14.190632    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725092    8.151983   14.184698    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004978    5.908953   14.204638    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289760    8.153866   14.176300    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290230    6.655012   16.260719    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999795    8.855665   16.283781    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715246    6.658264   16.295336    ( 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    14.009237    1.468845   14.193379    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290450    3.696435   14.183836    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875165    4.448445   16.257101    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290910    2.205079   16.355923    ( 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     8.869229    5.929172   14.180449    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152399    8.149898   14.174535    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.430113    8.885043   16.256715    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146544    6.673706   16.284462    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856456    8.880024   16.251118    ( 0.0000,  0.0000,  0.0000)
 122 H      8.145459    1.721546   19.837733    ( 0.0000,  0.0000,  0.0000)
 123 H     13.967364    2.962176   17.213668    ( 0.0000,  0.0000,  0.0000)
 124 H     14.448366    2.480943   20.047112    ( 0.0000,  0.0000,  0.0000)
 125 H     10.659179    4.649822   19.671267    ( 0.0000,  0.0000,  0.0000)
 126 H     11.882221    4.607019   18.612330    ( 0.0000,  0.0000,  0.0000)
 127 H      8.503500    3.860249   19.683334    ( 0.0000,  0.0000,  0.0000)
 128 H     12.457087    1.543257   20.269291    ( 0.0000,  0.0000,  0.0000)
 129 H     12.402281    3.124632   20.286353    ( 0.0000,  0.0000,  0.0000)
 130 H      8.458255    5.421164   19.668005    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075583    6.911755   18.587287    ( 0.0000,  0.0000,  0.0000)
 132 H     13.813658    6.783017   20.157492    ( 0.0000,  0.0000,  0.0000)
 133 H     10.731737    8.942414   19.649212    ( 0.0000,  0.0000,  0.0000)
 134 H     11.930658    8.954650   18.593117    ( 0.0000,  0.0000,  0.0000)
 135 H      8.522661    8.248667   19.717694    ( 0.0000,  0.0000,  0.0000)
 136 H      9.015626    9.234905   18.589165    ( 0.0000,  0.0000,  0.0000)
 137 H     12.345646    5.913185   20.102816    ( 0.0000,  0.0000,  0.0000)
 138 H     12.356620    7.639467   20.104177    ( 0.0000,  0.0000,  0.0000)
 139 O     15.378288    2.561631   19.609599    ( 0.0000,  0.0000,  0.0000)
 140 O     11.758894    4.646730   19.568795    ( 0.0000,  0.0000,  0.0000)
 141 O      9.102889    0.218139   19.549057    ( 0.0000,  0.0000,  0.0000)
 142 O     12.913423    2.339093   20.645587    ( 0.0000,  0.0000,  0.0000)
 143 O     15.223548    6.872940   19.561684    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770015    8.916173   19.559569    ( 0.0000,  0.0000,  0.0000)
 145 O      8.998286    4.715712   19.568986    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831692    6.786094   20.486925    ( 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  10:10:25  -1.61   +inf  -546.362839    3             
iter:   2  10:11:22  -1.73  -1.82  -544.613803    34            
iter:   3  10:12:19  -1.90  -1.87  -540.944146    3             
iter:   4  10:13:16  -2.75  -1.97  -535.959775    3             
iter:   5  10:14:14  -2.79  -2.59  -535.415557    4             
iter:   6  10:15:11  -3.12  -2.55  -535.121013    3             
iter:   7  10:16:08  -3.61  -2.83  -535.066480    3             
iter:   8  10:17:05  -3.93  -2.85  -535.030779    3             
iter:   9  10:18:03  -4.20  -3.04  -535.006131    3             
iter:  10  10:19:00  -4.96  -3.26  -535.001712    2             
iter:  11  10:19:57  -5.04  -3.32  -535.003181    3             
iter:  12  10:20:54  -4.80  -3.34  -535.001928    3             
iter:  13  10:21:51  -5.83  -3.54  -535.000836    3             
iter:  14  10:22:49  -4.90  -3.59  -535.000002    2             
iter:  15  10:23:46  -5.91  -3.86  -534.999980    2             
iter:  16  10:24:43  -5.81  -4.04  -534.999180    3             
iter:  17  10:25:40  -6.31  -4.18  -534.999077    2             
iter:  18  10:26:37  -6.62  -4.25  -534.999169    2             
iter:  19  10:27:35  -7.02  -4.26  -534.999046    2             
iter:  20  10:28:32  -7.18  -4.45  -534.999020    2             
iter:  21  10:29:29  -6.81  -4.52  -534.999023    2             
iter:  22  10:30:26  -7.86  -4.63  -534.999030    2             

Converged after 22 iterations.

Dipole moment: (79.237960, -26.395306, -0.574083) |e|*Ang

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

Kinetic:       -1185.430830
Potential:     +890.349862
External:        +0.000000
XC:            -261.320467
Entropy (-ST):   -1.054305
Local:          +21.929557
--------------------------
Free energy:   -535.526182
Extrapolated:  -534.999030

Fermi level: -2.57686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.71332    0.39826
  0   592     -2.62967    0.31453
  0   593     -2.58399    0.25891
  0   594     -2.53093    0.19359

  1   591     -2.71039    0.39586
  1   592     -2.65344    0.34131
  1   593     -2.63863    0.32485
  1   594     -2.57849    0.25205


No gap

Forces in eV/Ang:
  0 Cu   -0.00013   -0.00047    0.03650
  1 Cu   -0.00427   -0.00106    0.04671
  2 Cu    0.00108   -0.00800    0.04142
  3 Cu    0.00718   -0.00144    0.02664
  4 Cu   -0.01750   -0.02419   -0.10686
  5 Cu   -0.00750    0.02671    0.04455
  6 Cu    0.00640   -0.01860   -0.04050
  7 Cu   -0.01571   -0.00307   -0.06967
  8 Cu   -0.00453    0.00307   -0.00016
  9 Cu   -0.00230    0.00050   -0.00212
 10 Cu    0.00317    0.00256    0.00285
 11 Cu   -0.00320   -0.00237   -0.01231
 12 Cu   -0.01254   -0.00896   -0.04119
 13 Cu    0.00570    0.00406   -0.02360
 14 Cu   -0.00999   -0.00141   -0.05907
 15 Cu   -0.00521    0.00349   -0.02556
 16 Cu   -0.00010    0.00524    0.04575
 17 Cu    0.00873   -0.00058    0.03347
 18 Cu    0.00760    0.00291    0.03791
 19 Cu   -0.00513   -0.00312    0.03834
 20 Cu   -0.01370   -0.04230   -0.02275
 21 Cu    0.00213    0.02270   -0.07588
 22 Cu   -0.01976    0.00752   -0.06865
 23 Cu   -0.00226   -0.00234   -0.00543
 24 Cu   -0.00378    0.00176   -0.00413
 25 Cu   -0.00466   -0.00513   -0.00088
 26 Cu    0.00228    0.00415   -0.00366
 27 Cu   -0.01487    0.00317   -0.07922
 28 Cu   -0.00764    0.01483   -0.03920
 29 Cu   -0.00941   -0.00008   -0.03410
 30 Cu    0.00457    0.00287    0.04598
 31 Cu    0.00354   -0.00429    0.04704
 32 Cu    0.00841    0.01064   -0.07707
 33 Cu   -0.00231   -0.02012   -0.08075
 34 Cu    0.00240    0.00627   -0.00628
 35 Cu    0.02046    0.00597    0.04134
 36 Cu   -0.00826   -0.00361   -0.03349
 37 Cu   -0.00141   -0.00859    0.03218
 38 Cu   -0.00383    0.00895    0.03967
 39 Cu   -0.00263    0.00563    0.05261
 40 Cu   -0.01063   -0.00100   -0.09491
 41 Cu    0.00924   -0.00854   -0.06908
 42 Cu    0.01041    0.00653   -0.05237
 43 Cu   -0.00175   -0.00192   -0.00422
 44 Cu   -0.00103    0.00053   -0.00646
 45 Cu   -0.01016   -0.00487   -0.06900
 46 Cu   -0.00217    0.00087   -0.02263
 47 Cu   -0.00618   -0.00277   -0.04072
 48 H    -0.06007    0.09257   -0.03330
 49 H    -0.00430    0.01143    0.00626
 50 H     0.02636   -0.14267   -0.01379
 51 H    -1.30323   -0.05492   -0.08508
 52 H     0.23000   -0.05023   -2.29543
 53 H    -0.11506   -0.08917   -0.03750
 54 H     0.02827   -0.01404   -0.69987
 55 H    -0.05760    0.01701   -0.05099
 56 H    -0.02229   -0.07484   -0.01704
 57 H    -0.11966    0.14829   -0.09200
 58 H    -0.71952    0.10823   -2.15364
 59 H     1.69467   -0.06922   -1.51612
 60 H    -1.38039    0.09807   -0.11637
 61 H     0.27726    0.03919   -2.39590
 62 H    -0.11698   -0.07194   -0.04238
 63 H    -0.07683    0.06300   -0.78834
 64 H    -2.07303   -4.03653   -1.73570
 65 H    -2.79497    5.08218   -2.20764
 66 O    -0.48120    0.64852   -0.36350
 67 O     1.17076   -0.20880    2.42011
 68 O    -0.04235    0.00951    0.94213
 69 O     0.01629    0.07326    0.11117
 70 O    -2.64397    0.50834    4.16698
 71 O     1.23104    0.24290    2.50521
 72 O    -0.11207    0.21257    0.81934
 73 O     6.56998   -0.97676    4.17037
 74 Cu    0.00013   -0.00011    0.04037
 75 Cu   -0.00532   -0.00294    0.04657
 76 Cu   -0.00060   -0.00318    0.03782
 77 Cu    0.00139   -0.00559    0.02170
 78 Cu   -0.02431   -0.01704   -0.09037
 79 Cu   -0.00891    0.02862    0.04663
 80 Cu    0.00170   -0.02392   -0.05936
 81 Cu   -0.01309   -0.00281   -0.07210
 82 Cu   -0.00629    0.00531    0.00376
 83 Cu   -0.02268    0.01106    0.04153
 84 Cu    0.00386   -0.00039   -0.00390
 85 Cu    0.00655   -0.00337   -0.01469
 86 Cu    0.00928   -0.00360   -0.01755
 87 Cu    0.00383   -0.00041   -0.01463
 88 Cu    0.02023   -0.00401   -0.06663
 89 Cu    0.00911   -0.00596   -0.02957
 90 Cu   -0.00056    0.00457    0.04933
 91 Cu    0.01049   -0.00028    0.03837
 92 Cu    0.00544    0.00526    0.03579
 93 Cu   -0.00678   -0.00092    0.03645
 94 Cu   -0.01333   -0.04218   -0.03274
 95 Cu   -0.00346    0.02021   -0.07735
 96 Cu   -0.02192    0.00704   -0.07865
 97 Cu    0.00378   -0.00014   -0.00320
 98 Cu    0.00204    0.00079   -0.00500
 99 Cu   -0.00098   -0.00246   -0.00376
100 Cu   -0.00143    0.00017   -0.00663
101 Cu   -0.00140   -0.00430   -0.04168
102 Cu    0.00115    0.00290   -0.02131
103 Cu    0.00353    0.00312   -0.02044
104 Cu   -0.00052    0.00106    0.04185
105 Cu    0.00066   -0.00039    0.05173
106 Cu    0.00756    0.01242   -0.08200
107 Cu   -0.00156   -0.01884   -0.07565
108 Cu    0.00207    0.00200   -0.00274
109 Cu   -0.00082   -0.00288   -0.00490
110 Cu    0.00791   -0.00744    0.15072
111 Cu   -0.00223    0.00177    0.00898
112 Cu   -0.00439    0.00712    0.03606
113 Cu   -0.00201    0.00489    0.04877
114 Cu   -0.01280   -0.01229   -0.08034
115 Cu    0.00603   -0.00998   -0.06612
116 Cu    0.00550    0.00696   -0.04553
117 Cu    0.00245   -0.02574    0.05197
118 Cu    0.00067    0.00432   -0.00382
119 Cu    0.00509   -0.00088   -0.03926
120 Cu    0.02934    0.01981   -0.04727
121 Cu    0.00855    0.00851   -0.06855
122 H     0.32181   -0.72517    0.24410
123 H    -0.00398    0.00235    0.00140
124 H     0.13388    0.00361   -0.08684
125 H     1.17038    0.17444   -0.24449
126 H     0.23113   -0.04168   -1.43784
127 H    -0.60810   -0.71337    0.08380
128 H    -0.09842   -0.18152   -0.07308
129 H     0.11172   -0.15415    0.07920
130 H    -3.47183    4.78233    0.66207
131 H    -0.09532    0.00651   -0.68339
132 H     0.22584    0.04237   -0.10495
133 H     0.15434    0.03756   -0.10600
134 H     0.11613    0.03658   -0.78818
135 H     0.37124    0.47191   -0.40302
136 H    -0.12739    0.16542   -1.13071
137 H     0.10175    0.07226    0.00761
138 H    -0.02952    0.18947   -0.08684
139 O    -0.11851   -0.15583    0.10376
140 O    -2.20479    0.10241    1.75532
141 O    -0.03592   -0.79724    1.54032
142 O     0.01183    0.35936    0.00699
143 O     0.25727   -0.24401    0.81789
144 O    -0.44940   -0.03746    0.96159
145 O     5.50372   -4.50892   -0.76748
146 O    -0.37213   -0.42521    0.17335

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|    H  HO       H H    H  HO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.139324    1.483534   14.205704    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443096    3.693061   14.175236    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740057    1.482311   14.199904    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009470    3.698272   14.176992    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280311    4.443180   16.324652    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991380    2.203691   16.328023    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697511    4.446373   16.250429    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431829    2.204578   16.277062    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729637    5.932180   14.189215    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013930    8.151754   14.185148    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293679    5.908980   14.205239    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578807    8.153935   14.176653    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579043    6.655777   16.260151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288881    8.855876   16.284152    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004053    6.658126   16.296318    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298181    1.468654   14.193367    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579841    3.696632   14.184696    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164227    4.448509   16.236124    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579783    2.204449   16.355606    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157958    5.930472   14.176594    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441071    8.149368   14.174741    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718649    8.885238   16.257349    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433393    6.670645   16.287314    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145014    8.880228   16.253519    ( 0.0000,  0.0000,  0.0000)
  48 H      0.441986    1.716098   19.834644    ( 0.0000,  0.0000,  0.0000)
  49 H      6.256438    2.962152   17.213727    ( 0.0000,  0.0000,  0.0000)
  50 H      6.741003    2.480740   20.045186    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006658    4.638605   19.675823    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174851    4.606358   18.602387    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767093    3.796969   19.696672    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363249    4.723258   18.547846    ( 0.0000,  0.0000,  0.0000)
  55 H      4.746156    1.539976   20.266586    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694479    3.122610   20.285476    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371266    6.009177   19.680791    ( 0.0000,  0.0000,  0.0000)
  58 H      7.348930    6.911594   18.597088    ( 0.0000,  0.0000,  0.0000)
  59 H      6.662598    6.880371   20.150490    ( 0.0000,  0.0000,  0.0000)
  60 H      3.037542    8.942061   19.646431    ( 0.0000,  0.0000,  0.0000)
  61 H      4.220264    8.954389   18.589936    ( 0.0000,  0.0000,  0.0000)
  62 H      0.830283    8.272247   19.713841    ( 0.0000,  0.0000,  0.0000)
  63 H      1.306703    9.234721   18.575897    ( 0.0000,  0.0000,  0.0000)
  64 H      4.655466    5.951804   20.115041    ( 0.0000,  0.0000,  0.0000)
  65 H      4.658207    7.610590   20.113044    ( 0.0000,  0.0000,  0.0000)
  66 O      7.665031    2.553974   19.612565    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012982    4.634616   19.573925    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368733    0.209662   19.564507    ( 0.0000,  0.0000,  0.0000)
  69 O      5.197719    2.341907   20.649697    ( 0.0000,  0.0000,  0.0000)
  70 O      7.570943    6.879710   19.553718    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043818    8.930498   19.559824    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323956    4.687155   19.544592    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103489    6.783224   20.480871    ( 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     8.850345    1.483512   14.205921    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.153796    3.693298   14.176148    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451072    1.482142   14.199710    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720851    3.698222   14.176920    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.991850    4.443560   16.325472    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.702129    2.203480   16.328015    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.409794    4.446471   16.249588    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.143252    2.203907   16.276611    ( 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    11.440590    5.932192   14.189402    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724994    8.151755   14.184743    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004816    5.908982   14.204623    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289833    8.153798   14.176407    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290361    6.655123   16.262104    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999727    8.855602   16.284618    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715229    6.658185   16.296449    ( 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    14.009195    1.468788   14.193447    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290476    3.696503   14.183845    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875347    4.448565   16.242854    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291170    2.204780   16.355142    ( 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     8.869097    5.930123   14.177709    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152206    8.149502   14.174599    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.430018    8.885129   16.257847    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145150    6.671521   16.286860    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856203    8.880183   16.253189    ( 0.0000,  0.0000,  0.0000)
 122 H      8.150301    1.718053   19.835052    ( 0.0000,  0.0000,  0.0000)
 123 H     13.967379    2.962145   17.213732    ( 0.0000,  0.0000,  0.0000)
 124 H     14.450909    2.481090   20.045062    ( 0.0000,  0.0000,  0.0000)
 125 H     10.695308    4.641874   19.674015    ( 0.0000,  0.0000,  0.0000)
 126 H     11.885082    4.606382   18.600366    ( 0.0000,  0.0000,  0.0000)
 127 H      8.485374    3.815532   19.692394    ( 0.0000,  0.0000,  0.0000)
 128 H     12.457095    1.541834   20.266765    ( 0.0000,  0.0000,  0.0000)
 129 H     12.404338    3.122182   20.285090    ( 0.0000,  0.0000,  0.0000)
 130 H      8.404359    5.483298   19.676238    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074728    6.912259   18.580557    ( 0.0000,  0.0000,  0.0000)
 132 H     13.818270    6.782853   20.154093    ( 0.0000,  0.0000,  0.0000)
 133 H     10.738634    8.942372   19.646916    ( 0.0000,  0.0000,  0.0000)
 134 H     11.931661    8.954649   18.585565    ( 0.0000,  0.0000,  0.0000)
 135 H      8.535028    8.264764   19.714450    ( 0.0000,  0.0000,  0.0000)
 136 H      9.016941    9.235019   18.577460    ( 0.0000,  0.0000,  0.0000)
 137 H     12.349676    5.917599   20.102195    ( 0.0000,  0.0000,  0.0000)
 138 H     12.355777    7.643089   20.100642    ( 0.0000,  0.0000,  0.0000)
 139 O     15.378796    2.562127   19.614818    ( 0.0000,  0.0000,  0.0000)
 140 O     11.741334    4.648576   19.580903    ( 0.0000,  0.0000,  0.0000)
 141 O      9.089381    0.211874   19.562438    ( 0.0000,  0.0000,  0.0000)
 142 O     12.910022    2.341206   20.649617    ( 0.0000,  0.0000,  0.0000)
 143 O     15.224851    6.871185   19.570209    ( 0.0000,  0.0000,  0.0000)
 144 O     11.766150    8.915393   19.568835    ( 0.0000,  0.0000,  0.0000)
 145 O      9.026811    4.695767   19.554495    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827823    6.781941   20.490501    ( 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  10:32:01  -1.75   +inf  -544.248319    36            
iter:   2  10:32:59  -2.00  -1.95  -541.774645    4             
iter:   3  10:33:56  -2.67  -2.05  -538.213805    4             
iter:   4  10:34:53  -2.61  -2.45  -537.177679    35            
iter:   5  10:35:50  -3.09  -2.57  -536.902390    3             
iter:   6  10:36:47  -3.65  -2.64  -536.805731    3             
iter:   7  10:37:45  -3.84  -2.78  -536.726258    2             
iter:   8  10:38:42  -4.09  -3.08  -536.712265    3             
iter:   9  10:39:39  -4.33  -3.17  -536.712000    3             
iter:  10  10:40:36  -4.24  -3.04  -536.687133    3             
iter:  11  10:41:33  -5.17  -3.45  -536.685747    3             
iter:  12  10:42:31  -5.16  -3.54  -536.686432    2             
iter:  13  10:43:28  -5.26  -3.53  -536.685273    3             
iter:  14  10:44:25  -5.44  -3.77  -536.684123    3             
iter:  15  10:45:22  -5.50  -3.91  -536.684612    3             
iter:  16  10:46:19  -6.14  -3.95  -536.684297    2             
iter:  17  10:47:16  -6.48  -4.11  -536.684215    3             
iter:  18  10:48:13  -6.27  -4.36  -536.684036    2             
iter:  19  10:49:10  -6.83  -4.44  -536.684087    2             
iter:  20  10:50:08  -7.53  -4.59  -536.684079    2             

Converged after 20 iterations.

Dipole moment: (79.240208, -23.750490, -0.825137) |e|*Ang

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

Kinetic:       -1208.793385
Potential:     +906.485417
External:        +0.000000
XC:            -255.756019
Entropy (-ST):   -1.055359
Local:          +21.907586
--------------------------
Free energy:   -537.211759
Extrapolated:  -536.684079

Fermi level: -2.67457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.81016    0.39754
  0   592     -2.72729    0.31441
  0   593     -2.68260    0.26003
  0   594     -2.62945    0.19453

  1   591     -2.80768    0.39551
  1   592     -2.75178    0.34199
  1   593     -2.73562    0.32403
  1   594     -2.67662    0.25256


No gap

Forces in eV/Ang:
  0 Cu   -0.00019    0.00029    0.03689
  1 Cu   -0.00497   -0.00123    0.04779
  2 Cu    0.00094   -0.00840    0.04273
  3 Cu    0.00779   -0.00099    0.02796
  4 Cu   -0.01717   -0.02355   -0.10503
  5 Cu   -0.00764    0.02652    0.04582
  6 Cu    0.00536   -0.02017   -0.04167
  7 Cu   -0.01517   -0.00352   -0.06896
  8 Cu   -0.00524    0.00245    0.00167
  9 Cu   -0.00277    0.00008    0.00470
 10 Cu    0.00326    0.00222    0.00795
 11 Cu   -0.00795   -0.00226   -0.00748
 12 Cu   -0.02044   -0.01808   -0.05080
 13 Cu    0.01232    0.01037   -0.01766
 14 Cu   -0.00903   -0.00415   -0.04790
 15 Cu   -0.00457    0.00259   -0.02409
 16 Cu   -0.00082    0.00521    0.04684
 17 Cu    0.00904    0.00020    0.03577
 18 Cu    0.00748    0.00224    0.03816
 19 Cu   -0.00481   -0.00347    0.03772
 20 Cu   -0.01372   -0.04163   -0.02471
 21 Cu    0.00073    0.02127   -0.07684
 22 Cu   -0.02111    0.00766   -0.07506
 23 Cu   -0.00161   -0.00400    0.00825
 24 Cu   -0.00184    0.00487    0.01021
 25 Cu   -0.00264   -0.00243    0.01868
 26 Cu   -0.00004    0.00745    0.00338
 27 Cu   -0.02195    0.01973   -0.11678
 28 Cu    0.00174    0.01198   -0.04051
 29 Cu   -0.00963   -0.00165   -0.03794
 30 Cu    0.00504    0.00306    0.04791
 31 Cu    0.00385   -0.00517    0.04735
 32 Cu    0.00777    0.01204   -0.07713
 33 Cu   -0.00331   -0.01981   -0.07975
 34 Cu    0.00128   -0.00144   -0.00722
 35 Cu    0.01889    0.00439    0.04001
 36 Cu   -0.00612   -0.00327   -0.02377
 37 Cu   -0.01856   -0.00924    0.03685
 38 Cu   -0.00434    0.00898    0.04012
 39 Cu   -0.00344    0.00552    0.05381
 40 Cu   -0.01121   -0.00108   -0.09326
 41 Cu    0.00881   -0.00836   -0.06975
 42 Cu    0.01027    0.00672   -0.05058
 43 Cu   -0.00474   -0.00314   -0.00096
 44 Cu   -0.00317    0.00205    0.00014
 45 Cu   -0.01509   -0.00252   -0.05915
 46 Cu   -0.00279    0.00351   -0.02573
 47 Cu   -0.00102   -0.00343   -0.02809
 48 H     0.00027    0.01163    0.01390
 49 H     0.00056    0.00400   -0.00100
 50 H     0.00325   -0.06275    0.02877
 51 H    -0.12179   -0.03642   -0.02875
 52 H     0.01609   -0.03961   -0.36091
 53 H    -0.01382    0.01013   -0.00391
 54 H     0.01381   -0.01691   -0.08771
 55 H    -0.01824   -0.04012    0.01111
 56 H    -0.00124    0.03004    0.02242
 57 H     0.00921    0.00359    0.00297
 58 H    -0.57637    0.00842   -0.21988
 59 H     0.10153   -0.13700   -1.35326
 60 H    -0.12891    0.04848   -0.04312
 61 H     0.01372    0.03991   -0.36550
 62 H    -0.00804   -0.00195    0.01147
 63 H    -0.01981    0.00579   -0.10077
 64 H     0.11692    0.40242    0.09217
 65 H    -0.02110   -0.33630    0.06817
 66 O    -0.23436   -0.11090   -0.26228
 67 O     0.02476   -0.51896    0.23469
 68 O    -0.16092    0.02374    0.13356
 69 O     0.01550    0.01509   -0.02324
 70 O    -0.14300    0.55232    1.62556
 71 O     0.03643    0.55302    0.22624
 72 O    -0.19689    0.06420    0.10849
 73 O     1.01651   -0.00489    0.44997
 74 Cu    0.00021   -0.00007    0.04307
 75 Cu   -0.00473   -0.00325    0.04889
 76 Cu   -0.00010   -0.00295    0.04088
 77 Cu    0.00154   -0.00655    0.02327
 78 Cu   -0.02242   -0.01806   -0.09323
 79 Cu   -0.00721    0.02823    0.04667
 80 Cu    0.00147   -0.02429   -0.05665
 81 Cu   -0.01335   -0.00377   -0.07036
 82 Cu   -0.00333    0.00230    0.01006
 83 Cu   -0.01698    0.01123    0.04891
 84 Cu    0.00470   -0.00496   -0.00155
 85 Cu    0.00804   -0.00379   -0.01007
 86 Cu    0.00703   -0.00635   -0.01339
 87 Cu    0.00477    0.00161   -0.01326
 88 Cu    0.04237   -0.00411   -0.07641
 89 Cu    0.01295   -0.02213   -0.04108
 90 Cu   -0.00024    0.00431    0.05114
 91 Cu    0.01032   -0.00072    0.03932
 92 Cu    0.00596    0.00550    0.03711
 93 Cu   -0.00668   -0.00049    0.03743
 94 Cu   -0.01407   -0.04185   -0.03074
 95 Cu   -0.00347    0.01971   -0.07615
 96 Cu   -0.02196    0.00703   -0.07629
 97 Cu    0.00035   -0.00276    0.01500
 98 Cu    0.00211    0.00381   -0.00400
 99 Cu    0.00178   -0.00110   -0.00265
100 Cu   -0.00252    0.00108   -0.00521
101 Cu    0.00123   -0.00276   -0.02906
102 Cu    0.00223    0.00163   -0.01746
103 Cu    0.00093    0.00213   -0.02118
104 Cu   -0.00125    0.00112    0.04281
105 Cu   -0.00021    0.00028    0.05195
106 Cu    0.00625    0.01243   -0.07990
107 Cu   -0.00172   -0.02121   -0.08304
108 Cu    0.00083    0.00159   -0.00298
109 Cu   -0.00144   -0.00208   -0.00297
110 Cu   -0.00199   -0.00285    0.24947
111 Cu   -0.00168    0.00415    0.01523
112 Cu   -0.00383    0.00766    0.03833
113 Cu   -0.00191    0.00551    0.05071
114 Cu   -0.01142   -0.01003   -0.08304
115 Cu    0.00653   -0.00864   -0.06748
116 Cu    0.00842    0.00710   -0.05455
117 Cu    0.00358   -0.02165    0.05569
118 Cu    0.00367    0.00780   -0.00390
119 Cu    0.00269   -0.00213   -0.02672
120 Cu    0.02900    0.03805   -0.05214
121 Cu    0.00493   -0.00125   -0.04987
122 H     0.01415   -0.16056    0.10475
123 H    -0.00137    0.00105   -0.00091
124 H     0.00534   -0.00140    0.00154
125 H    -0.06645    0.17290   -0.12189
126 H     0.03113   -0.00291   -0.21974
127 H     0.12964    0.53193   -0.11187
128 H    -0.02856   -0.03196    0.01412
129 H     0.00457   -0.01254    0.04247
130 H     0.24597   -0.14552   -0.00857
131 H    -0.01421   -0.00568   -0.09391
132 H    -0.00306    0.01535    0.01741
133 H    -0.04209    0.01031    0.00185
134 H     0.01813    0.01071   -0.11113
135 H    -0.03172   -0.02870   -0.07200
136 H    -0.04959    0.04685   -0.13982
137 H    -0.02636   -0.03963    0.01256
138 H     0.00584    0.00052    0.02566
139 O    -0.05228   -0.05852   -0.04572
140 O    -0.51787   -0.00285    0.31523
141 O     0.14227   -0.21245    0.23795
142 O     0.05095    0.07730   -0.05956
143 O     0.05776   -0.05220    0.10246
144 O    -0.09000    0.00201    0.13571
145 O     0.73603   -0.51142    0.06003
146 O    -0.05491   -0.06699   -0.00382

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.138680    1.483850   14.206019    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442783    3.693081   14.176018    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740490    1.482585   14.201058    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008372    3.698013   14.176170    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277631    4.440523   16.318076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993159    2.205130   16.325902    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696351    4.445658   16.244485    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431192    2.204898   16.273935    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729479    5.931655   14.190558    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013715    8.152380   14.186737    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293319    5.908719   14.208020    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578713    8.154921   14.177289    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576317    6.658635   16.244802    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289328    8.857512   16.278912    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002849    6.657927   16.291659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298311    1.468346   14.192494    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582232    3.697213   14.189911    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163320    4.448024   16.233008    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577197    2.203237   16.360446    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157367    5.930065   14.176622    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440681    8.149628   14.174929    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716669    8.885100   16.250037    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432891    6.671106   16.283889    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144793    8.879853   16.249890    ( 0.0000,  0.0000,  0.0000)
  48 H      0.442887    1.716579   19.837167    ( 0.0000,  0.0000,  0.0000)
  49 H      6.256572    2.962574   17.213578    ( 0.0000,  0.0000,  0.0000)
  50 H      6.741295    2.473958   20.049562    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004782    4.635337   19.673935    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175695    4.602864   18.578063    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766690    3.799397   19.696787    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365071    4.721074   18.544273    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744454    1.534156   20.269084    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694730    3.127837   20.289104    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374326    6.007664   19.682550    ( 0.0000,  0.0000,  0.0000)
  58 H      7.270411    6.911069   18.605253    ( 0.0000,  0.0000,  0.0000)
  59 H      6.601282    6.863263   20.014605    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035435    8.946366   19.642994    ( 0.0000,  0.0000,  0.0000)
  61 H      4.220333    8.957903   18.565812    ( 0.0000,  0.0000,  0.0000)
  62 H      0.830807    8.272761   19.716197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305046    9.234756   18.571427    ( 0.0000,  0.0000,  0.0000)
  64 H      4.689873    6.040527   20.144101    ( 0.0000,  0.0000,  0.0000)
  65 H      4.677202    7.525602   20.141014    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637499    2.530327   19.579943    ( 0.0000,  0.0000,  0.0000)
  67 O      4.000610    4.561207   19.578216    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347224    0.212784   19.571847    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199511    2.343051   20.644856    ( 0.0000,  0.0000,  0.0000)
  70 O      7.643212    6.948033   19.682205    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032661    9.008283   19.562073    ( 0.0000,  0.0000,  0.0000)
  72 O      1.298096    4.693580   19.549757    ( 0.0000,  0.0000,  0.0000)
  73 O      5.185348    6.787470   20.507896    ( 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     8.849922    1.483779   14.207392    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151633    3.694774   14.182658    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451671    1.481455   14.199635    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721905    3.697737   14.175735    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.992687    4.442634   16.323814    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.702786    2.203738   16.326311    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415631    4.445907   16.239563    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144980    2.200780   16.271130    ( 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    11.440554    5.931808   14.191691    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725266    8.152281   14.184321    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005098    5.908854   14.204373    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289537    8.153949   14.175825    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290395    6.654778   16.258333    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999991    8.855804   16.282349    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715332    6.658447   16.293631    ( 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    14.009304    1.468982   14.193110    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290317    3.696254   14.183548    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875031    4.448205   16.276794    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290833    2.205386   16.357155    ( 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     8.869535    5.927367   14.184992    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152695    8.150530   14.174174    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.430345    8.884863   16.254474    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.148921    6.676705   16.280153    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856854    8.879954   16.246921    ( 0.0000,  0.0000,  0.0000)
 122 H      8.148464    1.704641   19.847105    ( 0.0000,  0.0000,  0.0000)
 123 H     13.967234    2.962269   17.213600    ( 0.0000,  0.0000,  0.0000)
 124 H     14.449740    2.480854   20.046578    ( 0.0000,  0.0000,  0.0000)
 125 H     10.664737    4.664114   19.660238    ( 0.0000,  0.0000,  0.0000)
 126 H     11.886228    4.606521   18.586793    ( 0.0000,  0.0000,  0.0000)
 127 H      8.510151    3.897448   19.675396    ( 0.0000,  0.0000,  0.0000)
 128 H     12.454291    1.539649   20.269831    ( 0.0000,  0.0000,  0.0000)
 129 H     12.403416    3.122584   20.290094    ( 0.0000,  0.0000,  0.0000)
 130 H      8.464356    5.427662   19.669916    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073904    6.911367   18.575833    ( 0.0000,  0.0000,  0.0000)
 132 H     13.814899    6.784466   20.158063    ( 0.0000,  0.0000,  0.0000)
 133 H     10.729916    8.943410   19.648625    ( 0.0000,  0.0000,  0.0000)
 134 H     11.932770    8.955699   18.579700    ( 0.0000,  0.0000,  0.0000)
 135 H      8.523685    8.251232   19.709553    ( 0.0000,  0.0000,  0.0000)
 136 H      9.011204    9.239536   18.571549    ( 0.0000,  0.0000,  0.0000)
 137 H     12.344409    5.910775   20.103840    ( 0.0000,  0.0000,  0.0000)
 138 H     12.356911    7.640729   20.105511    ( 0.0000,  0.0000,  0.0000)
 139 O     15.373334    2.556060   19.606861    ( 0.0000,  0.0000,  0.0000)
 140 O     11.702265    4.647068   19.603739    ( 0.0000,  0.0000,  0.0000)
 141 O      9.112321    0.195221   19.576852    ( 0.0000,  0.0000,  0.0000)
 142 O     12.917281    2.347376   20.641096    ( 0.0000,  0.0000,  0.0000)
 143 O     15.229645    6.867237   19.574575    ( 0.0000,  0.0000,  0.0000)
 144 O     11.759902    8.916109   19.575967    ( 0.0000,  0.0000,  0.0000)
 145 O      9.079963    4.658918   19.570028    ( 0.0000,  0.0000,  0.0000)
 146 O     12.825017    6.778140   20.487745    ( 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  10:51:43  -1.85   +inf  -538.009817    4             
iter:   2  10:52:40  -2.80  -2.30  -537.353319    4             
iter:   3  10:53:37  -3.24  -2.39  -536.994547    3             
iter:   4  10:54:34  -2.87  -2.52  -536.499982    4             
iter:   5  10:55:32  -3.67  -2.70  -536.393696    3             
iter:   6  10:56:29  -3.95  -2.87  -536.362612    3             
iter:   7  10:57:26  -4.22  -3.00  -536.344305    3             
iter:   8  10:58:23  -4.14  -3.15  -536.333816    3             
iter:   9  10:59:21  -4.78  -3.25  -536.325333    3             
iter:  10  11:00:18  -4.85  -3.47  -536.323720    3             
iter:  11  11:01:15  -5.11  -3.65  -536.324751    3             
iter:  12  11:02:12  -5.15  -3.56  -536.323080    2             
iter:  13  11:03:09  -5.96  -3.85  -536.323296    3             
iter:  14  11:04:06  -5.73  -3.92  -536.321999    2             
iter:  15  11:05:04  -6.00  -4.11  -536.321765    2             
iter:  16  11:06:01  -6.44  -4.26  -536.321784    2             
iter:  17  11:06:58  -6.81  -4.40  -536.321787    2             
iter:  18  11:07:55  -7.24  -4.58  -536.321773    2             
iter:  19  11:08:52  -7.39  -4.72  -536.321753    2             
iter:  20  11:09:49  -7.53  -4.78  -536.321785    2             

Converged after 20 iterations.

Dipole moment: (79.881834, -29.471342, -0.900402) |e|*Ang

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

Kinetic:       -1210.729768
Potential:     +907.646878
External:        +0.000000
XC:            -254.666958
Entropy (-ST):   -1.056968
Local:          +21.956547
--------------------------
Free energy:   -536.850269
Extrapolated:  -536.321785

Fermi level: -2.70488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.84134    0.39826
  0   592     -2.75595    0.31249
  0   593     -2.71255    0.25958
  0   594     -2.65988    0.19468

  1   591     -2.83767    0.39525
  1   592     -2.78146    0.34130
  1   593     -2.76492    0.32288
  1   594     -2.70848    0.25451


No gap

Forces in eV/Ang:
  0 Cu   -0.00061    0.00062    0.03745
  1 Cu   -0.00484   -0.00078    0.04639
  2 Cu    0.00075   -0.00761    0.04294
  3 Cu    0.00692   -0.00160    0.02800
  4 Cu   -0.01854   -0.02421   -0.10413
  5 Cu   -0.00781    0.02668    0.04756
  6 Cu    0.01024   -0.01674   -0.03273
  7 Cu   -0.01650   -0.00377   -0.06717
  8 Cu   -0.00389    0.00234   -0.00179
  9 Cu   -0.00577   -0.00297   -0.01254
 10 Cu   -0.00122    0.00469   -0.00785
 11 Cu    0.00240   -0.00112   -0.01593
 12 Cu   -0.00479    0.00187   -0.00526
 13 Cu   -0.00439   -0.00136   -0.01284
 14 Cu   -0.00524    0.00113    0.00506
 15 Cu   -0.00664    0.00045   -0.01114
 16 Cu   -0.00027    0.00593    0.04764
 17 Cu    0.00840   -0.00088    0.03528
 18 Cu    0.00782    0.00221    0.03790
 19 Cu   -0.00402   -0.00396    0.03744
 20 Cu   -0.01446   -0.04283   -0.01893
 21 Cu    0.00154    0.02428   -0.07411
 22 Cu   -0.01658    0.00750   -0.05570
 23 Cu   -0.00202    0.00385   -0.01757
 24 Cu   -0.00262   -0.00300   -0.02138
 25 Cu   -0.01232   -0.00882   -0.03881
 26 Cu    0.00196    0.00418   -0.03314
 27 Cu   -0.02204    0.00783    0.10630
 28 Cu   -0.01045    0.00176   -0.00250
 29 Cu   -0.00011    0.00097    0.00825
 30 Cu    0.00543    0.00273    0.04743
 31 Cu    0.00367   -0.00453    0.04701
 32 Cu    0.01010    0.01136   -0.07778
 33 Cu   -0.00288   -0.02024   -0.07883
 34 Cu    0.00563    0.01001   -0.00053
 35 Cu    0.02442    0.00858    0.04508
 36 Cu   -0.00655   -0.00030   -0.00316
 37 Cu    0.01076   -0.00653    0.05806
 38 Cu   -0.00461    0.00843    0.04112
 39 Cu   -0.00370    0.00554    0.05383
 40 Cu   -0.01083   -0.00144   -0.09275
 41 Cu    0.00964   -0.00892   -0.06565
 42 Cu    0.01077    0.00691   -0.04838
 43 Cu    0.00040    0.00021   -0.00963
 44 Cu   -0.00416   -0.00355   -0.01725
 45 Cu   -0.00081   -0.00101    0.00091
 46 Cu   -0.00391   -0.00235   -0.00778
 47 Cu   -0.00783    0.00126   -0.00786
 48 H    -0.03820   -0.00953    0.01004
 49 H    -0.00753    0.01567    0.00003
 50 H    -0.30505   -0.15814    0.07942
 51 H    -0.35197   -0.11780   -0.02648
 52 H    -0.23505   -0.11093    0.82519
 53 H    -0.18728   -0.16067    0.02435
 54 H    -0.04438   -0.02727    0.30603
 55 H     0.02424    0.18198    0.03232
 56 H    -0.02251   -0.09070   -0.00402
 57 H     0.03104   -0.12790   -0.00236
 58 H     1.73329    0.20870    3.07673
 59 H     0.84954    0.19861    0.57292
 60 H    -0.36143    0.15611   -0.04416
 61 H    -0.22317    0.12006    0.74495
 62 H    -0.24804   -0.29332    0.04429
 63 H    -0.03139   -0.05601    0.32081
 64 H    -0.48334   -1.74634   -0.31613
 65 H    -0.49905    1.69889   -0.29863
 66 O     0.41496   -0.41136   -0.11663
 67 O     0.59059    0.15886   -0.88472
 68 O     0.14413    0.31231   -0.34225
 69 O     0.02287   -0.08305    0.15277
 70 O    -2.70073   -0.31744   -3.69884
 71 O     0.60162   -0.15047   -0.79976
 72 O     0.18939    0.24484   -0.33504
 73 O     1.37806    0.00493    0.80189
 74 Cu    0.00051    0.00047    0.04242
 75 Cu   -0.00488   -0.00268    0.04888
 76 Cu   -0.00090   -0.00312    0.04072
 77 Cu    0.00195   -0.00573    0.02352
 78 Cu   -0.02879   -0.01503   -0.08371
 79 Cu   -0.00924    0.02861    0.04715
 80 Cu    0.00237   -0.02465   -0.06002
 81 Cu   -0.01283   -0.00273   -0.07139
 82 Cu   -0.00828    0.00916   -0.00559
 83 Cu   -0.02809    0.01007    0.03312
 84 Cu    0.00280    0.00731   -0.01088
 85 Cu    0.00418   -0.00502   -0.01998
 86 Cu    0.00463   -0.00161   -0.00458
 87 Cu    0.00791   -0.00198   -0.00833
 88 Cu    0.01457    0.00153    0.00902
 89 Cu    0.00068    0.00162   -0.00968
 90 Cu   -0.00036    0.00368    0.05094
 91 Cu    0.01037   -0.00040    0.04000
 92 Cu    0.00579    0.00474    0.03746
 93 Cu   -0.00619   -0.00078    0.03844
 94 Cu   -0.01376   -0.04229   -0.03276
 95 Cu   -0.00445    0.02158   -0.07554
 96 Cu   -0.02192    0.00676   -0.07776
 97 Cu    0.00565    0.00504   -0.02518
 98 Cu    0.00386   -0.00323   -0.00826
 99 Cu   -0.00236   -0.00220   -0.00705
100 Cu   -0.00078   -0.00002   -0.00840
101 Cu   -0.00349   -0.00004   -0.01076
102 Cu    0.00145    0.00210   -0.01148
103 Cu    0.01206    0.00049   -0.00670
104 Cu   -0.00054    0.00143    0.04368
105 Cu    0.00022    0.00013    0.05218
106 Cu    0.00730    0.01278   -0.08053
107 Cu   -0.00021   -0.01619   -0.06586
108 Cu    0.00487    0.00117   -0.00087
109 Cu   -0.00040   -0.00347   -0.00412
110 Cu    0.01491    0.00119    0.10773
111 Cu   -0.00001   -0.00180    0.01758
112 Cu   -0.00413    0.00763    0.03887
113 Cu   -0.00234    0.00447    0.05167
114 Cu   -0.01214   -0.01726   -0.07182
115 Cu    0.00602   -0.01147   -0.06457
116 Cu    0.00368    0.00619   -0.03548
117 Cu    0.00650   -0.03323    0.02937
118 Cu   -0.00077   -0.00209   -0.01954
119 Cu    0.01638    0.00399   -0.00837
120 Cu    0.01269   -0.00074   -0.02617
121 Cu    0.00483    0.00951   -0.01279
122 H    -0.29175    0.34548   -0.07970
123 H    -0.00342    0.00284   -0.00065
124 H    -0.01898   -0.02262   -0.01461
125 H    -0.27655    0.01161   -0.02883
126 H    -0.27354    0.04268    1.28235
127 H    -1.25013   -2.37147    0.23827
128 H     0.08752    0.17303    0.09605
129 H    -0.13030    0.14064   -0.02056
130 H    -0.01338    0.79305    0.13275
131 H     0.05860   -0.03481    0.30591
132 H     0.05055   -0.02359   -0.00248
133 H    -0.14480   -0.01217    0.00038
134 H    -0.08928   -0.00792    0.45303
135 H     0.06064    0.15309    0.08927
136 H     0.10377   -0.02492    0.83050
137 H    -0.07084   -0.03321    0.03178
138 H    -0.07876    0.07114   -0.01955
139 O     0.03544   -0.00399   -0.03865
140 O     0.43358    0.05474   -1.35205
141 O    -0.02876    0.02763   -0.88491
142 O     0.00511   -0.31049   -0.02148
143 O    -0.16752    0.13252   -0.30567
144 O     0.20491    0.03258   -0.43736
145 O     1.87909    1.76353   -0.41062
146 O    -0.01374   -0.12678    0.05025

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|    H  HO       H H    H  HO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.139099    1.483645   14.205814    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442987    3.693068   14.175509    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740208    1.482407   14.200307    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009086    3.698181   14.176705    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279375    4.442252   16.322356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992002    2.204193   16.327282    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697106    4.446124   16.248353    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431606    2.204690   16.275970    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729582    5.931996   14.189684    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013855    8.151973   14.185703    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293553    5.908889   14.206210    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578774    8.154279   14.176875    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578091    6.656775   16.254791    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289037    8.856447   16.282322    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003632    6.658057   16.294691    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298226    1.468546   14.193062    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580676    3.696835   14.186517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163910    4.448339   16.235036    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578880    2.204026   16.357296    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157752    5.930330   14.176604    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440935    8.149459   14.174807    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717958    8.885190   16.254795    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433218    6.670806   16.286118    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144937    8.880097   16.252252    ( 0.0000,  0.0000,  0.0000)
  48 H      0.442301    1.716266   19.835525    ( 0.0000,  0.0000,  0.0000)
  49 H      6.256485    2.962299   17.213675    ( 0.0000,  0.0000,  0.0000)
  50 H      6.741105    2.478372   20.046714    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006003    4.637464   19.675163    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175145    4.605138   18.593892    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766952    3.797817   19.696713    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363885    4.722495   18.546598    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745561    1.537944   20.267458    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694567    3.124435   20.286743    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372335    6.008649   19.681405    ( 0.0000,  0.0000,  0.0000)
  58 H      7.321509    6.911411   18.599940    ( 0.0000,  0.0000,  0.0000)
  59 H      6.641185    6.874396   20.103035    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036806    8.943564   19.645230    ( 0.0000,  0.0000,  0.0000)
  61 H      4.220288    8.955616   18.581511    ( 0.0000,  0.0000,  0.0000)
  62 H      0.830466    8.272426   19.714664    ( 0.0000,  0.0000,  0.0000)
  63 H      1.306124    9.234733   18.574336    ( 0.0000,  0.0000,  0.0000)
  64 H      4.667482    5.982788   20.125190    ( 0.0000,  0.0000,  0.0000)
  65 H      4.664840    7.580910   20.122812    ( 0.0000,  0.0000,  0.0000)
  66 O      7.655416    2.545716   19.601173    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008661    4.608979   19.575424    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361221    0.210752   19.567070    ( 0.0000,  0.0000,  0.0000)
  69 O      5.198345    2.342307   20.648006    ( 0.0000,  0.0000,  0.0000)
  70 O      7.596181    6.903571   19.598589    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039921    8.957663   19.560609    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314925    4.689399   19.546396    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132077    6.784707   20.490309    ( 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     8.850197    1.483605   14.206435    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.153040    3.693814   14.178422    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451281    1.481903   14.199684    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721219    3.698052   14.176506    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.992142    4.443237   16.324893    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.702359    2.203570   16.327420    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411832    4.446274   16.246087    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.143855    2.202815   16.274697    ( 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    11.440577    5.932058   14.190201    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725089    8.151939   14.184596    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004914    5.908938   14.204535    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289730    8.153851   14.176203    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290373    6.655003   16.260787    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999819    8.855672   16.283826    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715265    6.658276   16.295465    ( 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    14.009233    1.468856   14.193329    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290420    3.696416   14.183741    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875237    4.448439   16.254707    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291052    2.204992   16.355845    ( 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     8.869250    5.929160   14.180252    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152377    8.149861   14.174451    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.430132    8.885036   16.256669    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146467    6.673331   16.284518    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856430    8.880103   16.251000    ( 0.0000,  0.0000,  0.0000)
 122 H      8.149660    1.713369   19.839261    ( 0.0000,  0.0000,  0.0000)
 123 H     13.967328    2.962188   17.213686    ( 0.0000,  0.0000,  0.0000)
 124 H     14.450501    2.481008   20.045591    ( 0.0000,  0.0000,  0.0000)
 125 H     10.684632    4.649641   19.669203    ( 0.0000,  0.0000,  0.0000)
 126 H     11.885482    4.606430   18.595626    ( 0.0000,  0.0000,  0.0000)
 127 H      8.494027    3.844139   19.686458    ( 0.0000,  0.0000,  0.0000)
 128 H     12.456116    1.541071   20.267836    ( 0.0000,  0.0000,  0.0000)
 129 H     12.404016    3.122322   20.286838    ( 0.0000,  0.0000,  0.0000)
 130 H      8.425312    5.463868   19.674030    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074440    6.911948   18.578908    ( 0.0000,  0.0000,  0.0000)
 132 H     13.817092    6.783416   20.155480    ( 0.0000,  0.0000,  0.0000)
 133 H     10.735590    8.942734   19.647513    ( 0.0000,  0.0000,  0.0000)
 134 H     11.932049    8.955016   18.583517    ( 0.0000,  0.0000,  0.0000)
 135 H      8.531067    8.260038   19.712740    ( 0.0000,  0.0000,  0.0000)
 136 H      9.014938    9.236596   18.575396    ( 0.0000,  0.0000,  0.0000)
 137 H     12.347837    5.915216   20.102770    ( 0.0000,  0.0000,  0.0000)
 138 H     12.356173    7.642265   20.102342    ( 0.0000,  0.0000,  0.0000)
 139 O     15.376888    2.560008   19.612039    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727690    4.648049   19.588878    ( 0.0000,  0.0000,  0.0000)
 141 O      9.097392    0.206058   19.567472    ( 0.0000,  0.0000,  0.0000)
 142 O     12.912557    2.343360   20.646641    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226525    6.869806   19.571734    ( 0.0000,  0.0000,  0.0000)
 144 O     11.763968    8.915643   19.571326    ( 0.0000,  0.0000,  0.0000)
 145 O      9.045373    4.682898   19.559920    ( 0.0000,  0.0000,  0.0000)
 146 O     12.826843    6.780613   20.489538    ( 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  11:11:25  -2.36   +inf  -537.573470    4             
iter:   2  11:12:22  -3.25  -2.50  -537.278964    3             
iter:   3  11:13:19  -3.61  -2.59  -537.153397    3             
iter:   4  11:14:16  -3.18  -2.70  -536.929677    4             
iter:   5  11:15:14  -3.98  -2.87  -536.882211    3             
iter:   6  11:16:11  -4.35  -3.02  -536.868617    3             
iter:   7  11:17:08  -4.57  -3.15  -536.860459    3             
iter:   8  11:18:05  -4.48  -3.32  -536.856249    3             
iter:   9  11:19:02  -5.30  -3.46  -536.852743    3             
iter:  10  11:20:00  -5.04  -3.57  -536.850818    3             
iter:  11  11:20:57  -5.69  -3.82  -536.850520    2             
iter:  12  11:21:54  -5.52  -3.79  -536.850401    3             
iter:  13  11:22:51  -6.35  -4.02  -536.850560    3             
iter:  14  11:23:48  -5.85  -4.13  -536.849937    2             
iter:  15  11:24:46  -6.28  -4.29  -536.849950    2             
iter:  16  11:25:43  -7.03  -4.49  -536.849993    2             
iter:  17  11:26:40  -7.34  -4.55  -536.849964    2             
iter:  18  11:27:37  -7.62  -4.79  -536.849943    2             

Converged after 18 iterations.

Dipole moment: (79.472018, -25.985053, -0.851537) |e|*Ang

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

Kinetic:       -1209.412232
Potential:     +906.620214
External:        +0.000000
XC:            -255.444135
Entropy (-ST):   -1.055773
Local:          +21.914096
--------------------------
Free energy:   -537.377830
Extrapolated:  -536.849943

Fermi level: -2.68519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.82113    0.39783
  0   592     -2.73743    0.31385
  0   593     -2.69307    0.25985
  0   594     -2.64004    0.19451

  1   591     -2.81821    0.39544
  1   592     -2.76219    0.34177
  1   593     -2.74582    0.32355
  1   594     -2.68778    0.25325


No gap

Forces in eV/Ang:
  0 Cu   -0.00044    0.00056    0.03634
  1 Cu   -0.00482   -0.00096    0.04670
  2 Cu    0.00092   -0.00819    0.04203
  3 Cu    0.00757   -0.00130    0.02708
  4 Cu   -0.01790   -0.02384   -0.10631
  5 Cu   -0.00797    0.02667    0.04514
  6 Cu    0.00683   -0.01874   -0.04010
  7 Cu   -0.01573   -0.00362   -0.06926
  8 Cu   -0.00435    0.00223    0.00119
  9 Cu   -0.00280   -0.00034   -0.00027
 10 Cu    0.00243    0.00209    0.00428
 11 Cu   -0.00378   -0.00077   -0.00755
 12 Cu   -0.01439   -0.01604   -0.03388
 13 Cu    0.00838    0.00665   -0.01556
 14 Cu   -0.00702   -0.00457   -0.02475
 15 Cu   -0.00543    0.00162   -0.01911
 16 Cu   -0.00060    0.00505    0.04616
 17 Cu    0.00887   -0.00027    0.03533
 18 Cu    0.00766    0.00203    0.03735
 19 Cu   -0.00478   -0.00371    0.03667
 20 Cu   -0.01401   -0.04222   -0.02239
 21 Cu    0.00100    0.02247   -0.07625
 22 Cu   -0.01977    0.00786   -0.06886
 23 Cu   -0.00011   -0.00038    0.00094
 24 Cu   -0.00109    0.00104    0.00184
 25 Cu   -0.00581   -0.00297    0.00009
 26 Cu   -0.00008    0.00512   -0.00764
 27 Cu   -0.01747    0.01534   -0.02763
 28 Cu   -0.00228    0.01285   -0.02580
 29 Cu   -0.00844   -0.00131   -0.01892
 30 Cu    0.00506    0.00332    0.04683
 31 Cu    0.00364   -0.00472    0.04667
 32 Cu    0.00857    0.01158   -0.07822
 33 Cu   -0.00310   -0.02016   -0.08082
 34 Cu    0.00282    0.00108   -0.00082
 35 Cu    0.02024    0.00687    0.04546
 36 Cu   -0.00783   -0.00350   -0.01847
 37 Cu   -0.00744   -0.00738    0.04220
 38 Cu   -0.00434    0.00875    0.03979
 39 Cu   -0.00364    0.00558    0.05300
 40 Cu   -0.01100   -0.00101   -0.09406
 41 Cu    0.00907   -0.00860   -0.06862
 42 Cu    0.01034    0.00677   -0.05090
 43 Cu   -0.00195   -0.00146   -0.00277
 44 Cu   -0.00218   -0.00058   -0.00472
 45 Cu   -0.00987    0.00073   -0.03347
 46 Cu   -0.00402    0.00127   -0.01871
 47 Cu   -0.00473   -0.00038   -0.02194
 48 H    -0.01185    0.00352    0.01389
 49 H    -0.00283    0.00852    0.00050
 50 H    -0.10637   -0.10319    0.04533
 51 H    -0.21600   -0.06933   -0.03180
 52 H    -0.07764   -0.04641    0.06120
 53 H    -0.07385   -0.04822    0.00673
 54 H    -0.00278   -0.02116    0.04976
 55 H    -0.00485    0.03417    0.01799
 56 H    -0.01046   -0.00853    0.01200
 57 H     0.01867   -0.04271    0.00216
 58 H     0.31221    0.00234    1.46109
 59 H     0.29529   -0.03979   -0.60860
 60 H    -0.22669    0.09085   -0.04798
 61 H    -0.07500    0.04949    0.02430
 62 H    -0.09131   -0.10222    0.02347
 63 H    -0.02077   -0.01722    0.04770
 64 H    -0.06037   -0.29400   -0.03384
 65 H    -0.16447    0.34534   -0.05329
 66 O    -0.00539   -0.21972   -0.21789
 67 O     0.25484   -0.25608   -0.14888
 68 O    -0.04956    0.12053   -0.03073
 69 O     0.01484   -0.02032    0.04071
 70 O    -1.00825    0.36232   -0.94148
 71 O     0.26497    0.27526   -0.11522
 72 O    -0.05446    0.12857   -0.04258
 73 O     1.06908   -0.02491    0.54199
 74 Cu    0.00033    0.00014    0.04211
 75 Cu   -0.00477   -0.00307    0.04833
 76 Cu   -0.00045   -0.00279    0.03985
 77 Cu    0.00147   -0.00612    0.02268
 78 Cu   -0.02450   -0.01699   -0.09150
 79 Cu   -0.00790    0.02840    0.04572
 80 Cu    0.00179   -0.02442   -0.05930
 81 Cu   -0.01306   -0.00311   -0.07208
 82 Cu   -0.00598    0.00323    0.00767
 83 Cu   -0.02205    0.01194    0.04612
 84 Cu    0.00354   -0.00121   -0.00387
 85 Cu    0.00668   -0.00399   -0.01370
 86 Cu    0.00536   -0.00580   -0.00969
 87 Cu    0.00577    0.00045   -0.01052
 88 Cu    0.03370   -0.00297   -0.04540
 89 Cu    0.00702   -0.01439   -0.02957
 90 Cu   -0.00020    0.00406    0.05058
 91 Cu    0.01059   -0.00045    0.03874
 92 Cu    0.00576    0.00512    0.03651
 93 Cu   -0.00650   -0.00054    0.03721
 94 Cu   -0.01379   -0.04205   -0.03271
 95 Cu   -0.00366    0.02020   -0.07723
 96 Cu   -0.02194    0.00685   -0.07808
 97 Cu    0.00075    0.00086    0.00275
 98 Cu    0.00184    0.00097   -0.00448
 99 Cu    0.00055   -0.00144   -0.00371
100 Cu   -0.00113    0.00062   -0.00561
101 Cu   -0.00235   -0.00176   -0.02511
102 Cu    0.00104    0.00207   -0.01619
103 Cu    0.00435    0.00143   -0.01642
104 Cu   -0.00082    0.00127    0.04275
105 Cu    0.00010    0.00011    0.05153
106 Cu    0.00689    0.01266   -0.08160
107 Cu   -0.00096   -0.01941   -0.07897
108 Cu    0.00250    0.00140   -0.00188
109 Cu   -0.00080   -0.00233   -0.00262
110 Cu    0.00414   -0.00395    0.19755
111 Cu   -0.00251    0.00252    0.01403
112 Cu   -0.00405    0.00734    0.03752
113 Cu   -0.00200    0.00496    0.05023
114 Cu   -0.01185   -0.01251   -0.07907
115 Cu    0.00634   -0.00965   -0.06722
116 Cu    0.00693    0.00674   -0.04875
117 Cu    0.00306   -0.02454    0.04788
118 Cu    0.00066    0.00356   -0.00732
119 Cu    0.00802    0.00106   -0.01964
120 Cu    0.02406    0.02453   -0.04271
121 Cu    0.00644    0.00536   -0.03241
122 H    -0.09532    0.01763    0.04919
123 H    -0.00244    0.00191   -0.00022
124 H    -0.00251   -0.00912   -0.00334
125 H    -0.14438    0.11724   -0.08696
126 H    -0.07185    0.01576    0.34987
127 H    -0.20636   -0.33458    0.00335
128 H     0.01172    0.04008    0.04403
129 H    -0.04213    0.04086    0.02003
130 H     0.14976    0.14800    0.05130
131 H     0.01169   -0.01581    0.04846
132 H     0.01678    0.00172    0.01048
133 H    -0.07531    0.00215    0.00163
134 H    -0.02017    0.00406    0.09013
135 H     0.00367    0.04064   -0.01408
136 H    -0.00216    0.02427    0.21079
137 H    -0.04131   -0.03663    0.01962
138 H    -0.02361    0.02501    0.00992
139 O    -0.01998   -0.03847   -0.04263
140 O    -0.17186    0.01543   -0.32225
141 O     0.07670   -0.14132   -0.16878
142 O     0.03263   -0.06103   -0.04629
143 O    -0.02119    0.01261   -0.04234
144 O     0.00956    0.01369   -0.07027
145 O     0.97383    0.18264   -0.09874
146 O    -0.04525   -0.08875    0.01352

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|    H  HO       H H    H  H        H |  
 |   H|O     OH    H    H O     OHO   H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O | H  Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.138126    1.484136   14.206228    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442453    3.693053   14.176194    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740823    1.482845   14.201749    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007756    3.697893   14.175291    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.275648    4.438304   16.313374    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994402    2.206109   16.323967    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695420    4.445010   16.240890    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430510    2.205119   16.271398    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729450    5.931509   14.190994    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013569    8.152609   14.187311    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292661    5.908385   14.208683    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578663    8.155635   14.176706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574057    6.660821   16.238905    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289250    8.859145   16.275286    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001776    6.657761   16.288903    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298609    1.468360   14.192253    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584719    3.698019   14.195507    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162326    4.447560   16.230528    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575887    2.202253   16.365650    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157059    5.929838   14.176392    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440391    8.149620   14.174540    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715278    8.885195   16.245322    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432351    6.671327   16.281309    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144252    8.879758   16.246974    ( 0.0000,  0.0000,  0.0000)
  48 H      0.442114    1.716753   19.839254    ( 0.0000,  0.0000,  0.0000)
  49 H      6.256332    2.963484   17.213593    ( 0.0000,  0.0000,  0.0000)
  50 H      6.730693    2.462649   20.055140    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986538    4.628142   19.670870    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167777    4.597965   18.585288    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759602    3.795364   19.697649    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365167    4.718525   18.550606    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743805    1.536236   20.271664    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693845    3.128390   20.291223    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377304    6.002566   19.683486    ( 0.0000,  0.0000,  0.0000)
  58 H      7.284834    6.910766   18.762638    ( 0.0000,  0.0000,  0.0000)
  59 H      6.598616    6.856028   19.937088    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016261    8.955779   19.638085    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212398    8.963110   18.569602    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822208    8.262856   19.719246    ( 0.0000,  0.0000,  0.0000)
  63 H      1.302881    9.232852   18.577587    ( 0.0000,  0.0000,  0.0000)
  64 H      4.695879    6.038707   20.151115    ( 0.0000,  0.0000,  0.0000)
  65 H      4.670377    7.532011   20.146405    ( 0.0000,  0.0000,  0.0000)
  66 O      7.632196    2.501159   19.551997    ( 0.0000,  0.0000,  0.0000)
  67 O      4.019431    4.519259   19.557233    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337784    0.225463   19.567591    ( 0.0000,  0.0000,  0.0000)
  69 O      5.201295    2.341034   20.647464    ( 0.0000,  0.0000,  0.0000)
  70 O      7.581204    6.997064   19.591992    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052658    9.053015   19.543790    ( 0.0000,  0.0000,  0.0000)
  72 O      1.287376    4.707208   19.544166    ( 0.0000,  0.0000,  0.0000)
  73 O      5.295263    6.787136   20.559115    ( 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     8.849243    1.484146   14.208497    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149006    3.696268   14.188616    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452142    1.481185   14.199267    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722787    3.697242   14.174161    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.993370    4.441842   16.322534    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.703505    2.203848   16.324923    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420261    4.445489   16.232984    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146042    2.198646   16.267034    ( 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    11.440600    5.931810   14.192517    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725504    8.152491   14.183814    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005223    5.908689   14.203977    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289373    8.154045   14.175173    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290134    6.654536   16.255067    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.000141    8.856049   16.280276    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715782    6.658639   16.291407    ( 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    14.009575    1.469157   14.192868    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290213    3.695976   14.183250    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875366    4.447741   16.303765    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290482    2.205778   16.358970    ( 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     8.869923    5.924377   14.191253    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152862    8.151096   14.173379    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.431205    8.884918   16.251860    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152084    6.680263   16.274553    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857632    8.880426   16.242478    ( 0.0000,  0.0000,  0.0000)
 122 H      8.137593    1.705686   19.854030    ( 0.0000,  0.0000,  0.0000)
 123 H     13.966970    2.962481   17.213549    ( 0.0000,  0.0000,  0.0000)
 124 H     14.448758    2.479881   20.046899    ( 0.0000,  0.0000,  0.0000)
 125 H     10.638323    4.680242   19.649326    ( 0.0000,  0.0000,  0.0000)
 126 H     11.878509    4.608261   18.623000    ( 0.0000,  0.0000,  0.0000)
 127 H      8.496632    3.883914   19.671654    ( 0.0000,  0.0000,  0.0000)
 128 H     12.455139    1.543737   20.275174    ( 0.0000,  0.0000,  0.0000)
 129 H     12.398618    3.127287   20.292966    ( 0.0000,  0.0000,  0.0000)
 130 H      8.498853    5.421477   19.672383    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075179    6.909567   18.581714    ( 0.0000,  0.0000,  0.0000)
 132 H     13.815105    6.784862   20.160363    ( 0.0000,  0.0000,  0.0000)
 133 H     10.719773    8.943754   19.649524    ( 0.0000,  0.0000,  0.0000)
 134 H     11.930646    8.956225   18.589806    ( 0.0000,  0.0000,  0.0000)
 135 H      8.519846    8.249961   19.708347    ( 0.0000,  0.0000,  0.0000)
 136 H      9.010022    9.242452   18.594680    ( 0.0000,  0.0000,  0.0000)
 137 H     12.338731    5.905297   20.106135    ( 0.0000,  0.0000,  0.0000)
 138 H     12.354880    7.642106   20.107890    ( 0.0000,  0.0000,  0.0000)
 139 O     15.370593    2.551405   19.600464    ( 0.0000,  0.0000,  0.0000)
 140 O     11.684742    4.648003   19.571319    ( 0.0000,  0.0000,  0.0000)
 141 O      9.125785    0.180665   19.558499    ( 0.0000,  0.0000,  0.0000)
 142 O     12.922171    2.341490   20.634548    ( 0.0000,  0.0000,  0.0000)
 143 O     15.227771    6.868456   19.568843    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761048    8.917742   19.567588    ( 0.0000,  0.0000,  0.0000)
 145 O      9.176644    4.677625   19.565347    ( 0.0000,  0.0000,  0.0000)
 146 O     12.821083    6.769814   20.487941    ( 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  11:29:12  -1.92   +inf  -537.051495    4             
iter:   2  11:30:10  -3.30  -2.46  -536.762927    3             
iter:   3  11:31:07  -3.26  -2.59  -536.522810    4             
iter:   4  11:32:04  -3.21  -2.61  -536.392097    4             
iter:   5  11:33:01  -3.63  -2.66  -536.245415    3             
iter:   6  11:33:59  -3.97  -2.89  -536.210868    3             
iter:   7  11:34:56  -4.23  -3.09  -536.199942    3             
iter:   8  11:35:53  -4.32  -3.23  -536.190617    2             
iter:   9  11:36:50  -4.87  -3.33  -536.186479    2             
iter:  10  11:37:47  -5.14  -3.41  -536.184685    2             
iter:  11  11:38:45  -5.45  -3.52  -536.183450    2             
iter:  12  11:39:42  -5.04  -3.64  -536.184628    3             
iter:  13  11:40:39  -6.32  -3.73  -536.183681    2             
iter:  14  11:41:36  -5.88  -3.84  -536.182819    2             
iter:  15  11:42:33  -5.89  -4.03  -536.182739    3             
iter:  16  11:43:30  -6.44  -4.16  -536.182660    2             
iter:  17  11:44:28  -6.72  -4.35  -536.182718    2             
iter:  18  11:45:25  -6.90  -4.46  -536.182632    2             
iter:  19  11:46:22  -7.32  -4.53  -536.182668    2             
iter:  20  11:47:19  -7.41  -4.69  -536.182672    2             

Converged after 20 iterations.

Dipole moment: (80.159727, -31.814604, -0.731815) |e|*Ang

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

Kinetic:       -1205.253492
Potential:     +903.805129
External:        +0.000000
XC:            -256.127572
Entropy (-ST):   -1.054168
Local:          +21.920347
--------------------------
Free energy:   -536.709756
Extrapolated:  -536.182672

Fermi level: -2.63548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77354    0.39954
  0   592     -2.68787    0.31402
  0   593     -2.64329    0.25976
  0   594     -2.58982    0.19389

  1   591     -2.77002    0.39669
  1   592     -2.71198    0.34121
  1   593     -2.69575    0.32313
  1   594     -2.63798    0.25312


No gap

Forces in eV/Ang:
  0 Cu   -0.00113   -0.00050    0.03490
  1 Cu   -0.00407    0.00017    0.04526
  2 Cu    0.00068   -0.00822    0.03895
  3 Cu    0.00700   -0.00137    0.02421
  4 Cu   -0.01916   -0.02444   -0.10713
  5 Cu   -0.00744    0.02754    0.04808
  6 Cu    0.01539   -0.01327   -0.02705
  7 Cu   -0.01676   -0.00231   -0.06713
  8 Cu   -0.00369    0.00387   -0.01048
  9 Cu   -0.00690   -0.00373   -0.02942
 10 Cu   -0.00232    0.00813   -0.02358
 11 Cu    0.00740   -0.00429   -0.02719
 12 Cu    0.00884    0.01587    0.00322
 13 Cu   -0.01815   -0.01104   -0.01731
 14 Cu   -0.00945    0.00458   -0.00004
 15 Cu   -0.00600   -0.00003   -0.00498
 16 Cu    0.00101    0.00511    0.04538
 17 Cu    0.00903   -0.00137    0.03399
 18 Cu    0.00801    0.00246    0.03568
 19 Cu   -0.00526   -0.00417    0.03363
 20 Cu   -0.01542   -0.04415   -0.02047
 21 Cu    0.00149    0.02504   -0.07512
 22 Cu   -0.01298    0.00521   -0.04405
 23 Cu   -0.00696    0.00351   -0.03956
 24 Cu    0.00015   -0.00533   -0.03641
 25 Cu   -0.01089   -0.00776   -0.05191
 26 Cu    0.00211   -0.00432   -0.03645
 27 Cu    0.01131   -0.02138    0.02614
 28 Cu   -0.01798    0.00772   -0.01294
 29 Cu   -0.01229    0.00197   -0.00832
 30 Cu    0.00580    0.00279    0.04420
 31 Cu    0.00482   -0.00335    0.04713
 32 Cu    0.01140    0.01189   -0.07964
 33 Cu   -0.00168   -0.02017   -0.08055
 34 Cu    0.00624    0.02088   -0.00647
 35 Cu    0.01978    0.00546    0.03395
 36 Cu   -0.00214    0.00089   -0.00059
 37 Cu    0.03034   -0.00930    0.02802
 38 Cu   -0.00481    0.00913    0.03809
 39 Cu   -0.00353    0.00576    0.05102
 40 Cu   -0.01086   -0.00201   -0.09650
 41 Cu    0.00985   -0.00972   -0.06550
 42 Cu    0.01122    0.00632   -0.04968
 43 Cu    0.00230    0.00087   -0.02215
 44 Cu   -0.00570   -0.00405   -0.03380
 45 Cu    0.00440   -0.00254    0.00399
 46 Cu   -0.00376   -0.00508    0.00242
 47 Cu   -0.00788    0.00289   -0.00385
 48 H    -0.01261   -0.04552    0.00186
 49 H    -0.01453    0.02152    0.00208
 50 H     0.05904   -0.08936   -0.21238
 51 H     0.92676   -0.26985   -0.14003
 52 H     0.02976   -0.07044   -0.37508
 53 H    -0.09576    0.03529   -0.02082
 54 H    -0.03292    0.01550   -0.18094
 55 H     0.02011    0.10088   -0.03412
 56 H     0.07623   -0.18885    0.00954
 57 H    -0.08070    0.03828   -0.06305
 58 H    -1.12110   -0.38595   -6.83907
 59 H    -0.28076    0.27593    1.57704
 60 H     0.92246    0.33470   -0.12099
 61 H     0.03331    0.08821   -0.20890
 62 H     0.06770    0.26376   -0.07603
 63 H    -0.06407    0.01600   -0.18777
 64 H     1.20885   -0.11175    0.83106
 65 H     1.46824   -0.10147    0.94709
 66 O    -0.29118    0.54365    0.18664
 67 O    -1.09022    0.58792    0.59040
 68 O     0.01244   -0.47152    0.30152
 69 O     0.13799    0.13184    0.22701
 70 O     1.64159   -0.10710    5.31526
 71 O    -1.08667   -0.64386    0.37801
 72 O     0.20383   -0.13367    0.22640
 73 O    -2.63376    0.10590   -1.39138
 74 Cu    0.00025    0.00021    0.04022
 75 Cu   -0.00565   -0.00283    0.04552
 76 Cu    0.00029   -0.00284    0.03830
 77 Cu    0.00124   -0.00520    0.02224
 78 Cu   -0.03557   -0.01242   -0.07893
 79 Cu   -0.01007    0.03101    0.04433
 80 Cu    0.00153   -0.02501   -0.06448
 81 Cu   -0.01371   -0.00151   -0.07567
 82 Cu   -0.00979    0.01218   -0.02331
 83 Cu   -0.02380    0.00606    0.01021
 84 Cu    0.00150    0.01414   -0.02164
 85 Cu    0.00005   -0.00453   -0.02119
 86 Cu    0.01453    0.00354   -0.01294
 87 Cu    0.00855   -0.00643   -0.01145
 88 Cu   -0.01704    0.00124    0.00639
 89 Cu   -0.00604    0.01428    0.01298
 90 Cu   -0.00124    0.00415    0.04744
 91 Cu    0.01053   -0.00061    0.03626
 92 Cu    0.00523    0.00535    0.03634
 93 Cu   -0.00711   -0.00120    0.03560
 94 Cu   -0.01392   -0.04305   -0.03663
 95 Cu   -0.00582    0.02232   -0.07998
 96 Cu   -0.02152    0.00720   -0.08067
 97 Cu    0.01083    0.00565   -0.04784
 98 Cu    0.00507   -0.00475   -0.01570
 99 Cu   -0.00387   -0.00484   -0.01218
100 Cu   -0.00075   -0.00104   -0.01686
101 Cu   -0.00429   -0.00081   -0.00695
102 Cu    0.00370    0.00245   -0.00860
103 Cu    0.02048    0.00518   -0.00591
104 Cu   -0.00135    0.00148    0.04090
105 Cu   -0.00031   -0.00013    0.04989
106 Cu    0.00806    0.01282   -0.08395
107 Cu    0.00189   -0.01225   -0.05491
108 Cu    0.00650    0.00096   -0.00372
109 Cu    0.00056   -0.00462   -0.00929
110 Cu    0.02405    0.01229    0.00177
111 Cu    0.00393   -0.00604    0.00136
112 Cu   -0.00384    0.00644    0.03607
113 Cu   -0.00138    0.00419    0.04952
114 Cu   -0.01205   -0.02403   -0.06665
115 Cu    0.00666   -0.01289   -0.06786
116 Cu    0.00052    0.00368   -0.02367
117 Cu    0.00370   -0.03009    0.01338
118 Cu   -0.00254   -0.00392   -0.03116
119 Cu    0.01698    0.00637   -0.00940
120 Cu   -0.00620   -0.02108   -0.00117
121 Cu   -0.00053    0.00885   -0.01499
122 H     0.15288   -0.17358    0.08169
123 H    -0.00934    0.00588    0.00285
124 H    -0.02015   -0.01916   -0.04454
125 H    -0.12741   -0.02275   -0.11625
126 H     0.14794   -0.06171   -1.13416
127 H     1.00615   -0.22142   -0.17269
128 H    -0.09845   -0.16503   -0.08541
129 H     0.07019   -0.15536    0.07528
130 H     0.81712    0.42270   -0.01697
131 H    -0.01998   -0.01277   -0.15321
132 H    -0.05857   -0.07476   -0.00338
133 H     0.18106   -0.03797   -0.09280
134 H     0.02227    0.01496   -0.24270
135 H     0.17910    0.32007   -0.08773
136 H    -0.04599    0.14687   -0.54969
137 H    -0.06106   -0.08463   -0.06795
138 H    -0.04319   -0.05485   -0.00940
139 O     0.05976    0.16917    0.02611
140 O     0.26104    0.16490    1.36694
141 O     0.02090   -0.23351    0.72134
142 O    -0.03634    0.41470    0.06431
143 O     0.04910    0.00484    0.24348
144 O    -0.20612   -0.02784    0.40570
145 O    -1.80214   -0.23958    0.17435
146 O     0.08675    0.12046    0.04558

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O | H  Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.138819    1.483786   14.205933    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442833    3.693063   14.175706    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740385    1.482533   14.200722    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008704    3.698098   14.176298    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278302    4.441116   16.319771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992692    2.204745   16.326328    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696621    4.445803   16.246205    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431291    2.204813   16.274654    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729544    5.931856   14.190061    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013772    8.152156   14.186166    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293297    5.908744   14.206922    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578742    8.154670   14.176826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576930    6.657940   16.250219    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289098    8.857224   16.280297    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003098    6.657972   16.293025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298336    1.468493   14.192829    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581840    3.697175   14.189105    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163454    4.448115   16.233739    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578018    2.203516   16.359700    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157552    5.930189   14.176543    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440778    8.149505   14.174730    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717187    8.885191   16.252069    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432969    6.670956   16.284734    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144740    8.879999   16.250733    ( 0.0000,  0.0000,  0.0000)
  48 H      0.442247    1.716406   19.836598    ( 0.0000,  0.0000,  0.0000)
  49 H      6.256441    2.962640   17.213651    ( 0.0000,  0.0000,  0.0000)
  50 H      6.738108    2.473847   20.049139    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000401    4.634781   19.673928    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173025    4.603074   18.591416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764837    3.797111   19.696982    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364254    4.721353   18.547752    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745056    1.537452   20.268669    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694359    3.125574   20.288032    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373765    6.006898   19.682004    ( 0.0000,  0.0000,  0.0000)
  58 H      7.310954    6.911225   18.646765    ( 0.0000,  0.0000,  0.0000)
  59 H      6.628933    6.869110   20.055275    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030893    8.947080   19.643174    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218017    8.957773   18.578084    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828089    8.269672   19.715983    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305191    9.234192   18.575271    ( 0.0000,  0.0000,  0.0000)
  64 H      4.675655    5.998882   20.132651    ( 0.0000,  0.0000,  0.0000)
  65 H      4.666434    7.566837   20.129602    ( 0.0000,  0.0000,  0.0000)
  66 O      7.648733    2.532892   19.587020    ( 0.0000,  0.0000,  0.0000)
  67 O      4.011761    4.583158   19.570188    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354476    0.214986   19.567220    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199194    2.341940   20.647850    ( 0.0000,  0.0000,  0.0000)
  70 O      7.591871    6.930478   19.596691    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043587    8.985106   19.555769    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306996    4.694524   19.545754    ( 0.0000,  0.0000,  0.0000)
  73 O      5.179043    6.785406   20.510112    ( 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     8.849923    1.483761   14.207028    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151879    3.694520   14.181355    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451529    1.481696   14.199564    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721671    3.697819   14.175831    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.992496    4.442835   16.324214    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.702689    2.203650   16.326701    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414258    4.446048   16.242316    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144485    2.201615   16.272492    ( 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    11.440584    5.931987   14.190868    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725208    8.152098   14.184371    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005003    5.908866   14.204375    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289627    8.153907   14.175907    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290304    6.654868   16.259141    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999912    8.855780   16.282804    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715414    6.658381   16.294297    ( 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    14.009332    1.468942   14.193196    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290361    3.696290   14.183600    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875274    4.448238   16.268826    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290888    2.205218   16.356745    ( 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     8.869444    5.927784   14.183418    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152517    8.150216   14.174142    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.430441    8.885002   16.255285    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.148083    6.675326   16.281650    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856776    8.880196   16.248547    ( 0.0000,  0.0000,  0.0000)
 122 H      8.146187    1.711158   19.843512    ( 0.0000,  0.0000,  0.0000)
 123 H     13.967225    2.962273   17.213647    ( 0.0000,  0.0000,  0.0000)
 124 H     14.449999    2.480683   20.045968    ( 0.0000,  0.0000,  0.0000)
 125 H     10.671304    4.658448   19.663483    ( 0.0000,  0.0000,  0.0000)
 126 H     11.883475    4.606957   18.603504    ( 0.0000,  0.0000,  0.0000)
 127 H      8.494776    3.855587   19.682197    ( 0.0000,  0.0000,  0.0000)
 128 H     12.455834    1.541838   20.269948    ( 0.0000,  0.0000,  0.0000)
 129 H     12.402463    3.123751   20.288601    ( 0.0000,  0.0000,  0.0000)
 130 H      8.446477    5.451668   19.673556    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074653    6.911262   18.579715    ( 0.0000,  0.0000,  0.0000)
 132 H     13.816521    6.783832   20.156885    ( 0.0000,  0.0000,  0.0000)
 133 H     10.731038    8.943028   19.648092    ( 0.0000,  0.0000,  0.0000)
 134 H     11.931645    8.955364   18.585327    ( 0.0000,  0.0000,  0.0000)
 135 H      8.527837    8.257138   19.711476    ( 0.0000,  0.0000,  0.0000)
 136 H      9.013523    9.238282   18.580946    ( 0.0000,  0.0000,  0.0000)
 137 H     12.345216    5.912361   20.103738    ( 0.0000,  0.0000,  0.0000)
 138 H     12.355801    7.642219   20.103939    ( 0.0000,  0.0000,  0.0000)
 139 O     15.375076    2.557532   19.608708    ( 0.0000,  0.0000,  0.0000)
 140 O     11.715330    4.648036   19.583825    ( 0.0000,  0.0000,  0.0000)
 141 O      9.105564    0.198750   19.564889    ( 0.0000,  0.0000,  0.0000)
 142 O     12.915324    2.342822   20.643161    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226884    6.869418   19.570902    ( 0.0000,  0.0000,  0.0000)
 144 O     11.763128    8.916247   19.570250    ( 0.0000,  0.0000,  0.0000)
 145 O      9.083153    4.681381   19.561482    ( 0.0000,  0.0000,  0.0000)
 146 O     12.825185    6.777505   20.489079    ( 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  11:48:55  -2.14   +inf  -537.768661    33            
iter:   2  11:49:52  -3.27  -2.49  -537.475778    4             
iter:   3  11:50:49  -3.52  -2.56  -537.393264    3             
iter:   4  11:51:46  -3.14  -2.61  -537.097918    4             
iter:   5  11:52:43  -3.70  -2.82  -537.020024    3             
iter:   6  11:53:40  -4.10  -2.99  -536.998695    3             
iter:   7  11:54:38  -4.40  -3.14  -536.988114    2             
iter:   8  11:55:35  -4.33  -3.29  -536.985034    3             
iter:   9  11:56:32  -4.79  -3.36  -536.978404    3             
iter:  10  11:57:29  -5.53  -3.66  -536.977605    3             
iter:  11  11:58:26  -5.03  -3.65  -536.978408    2             
iter:  12  11:59:23  -5.12  -3.58  -536.976555    3             
iter:  13  12:00:21  -5.86  -3.80  -536.976200    3             
iter:  14  12:01:18  -5.53  -3.96  -536.975988    3             
iter:  15  12:02:15  -6.19  -4.16  -536.975762    2             
iter:  16  12:03:12  -6.98  -4.38  -536.975767    2             
iter:  17  12:04:10  -6.82  -4.44  -536.975672    3             
iter:  18  12:05:07  -6.97  -4.50  -536.975707    2             
iter:  19  12:06:04  -7.99  -4.72  -536.975683    2             

Converged after 19 iterations.

Dipole moment: (79.676589, -28.113102, -0.818133) |e|*Ang

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

Kinetic:       -1208.715647
Potential:     +905.993396
External:        +0.000000
XC:            -255.655521
Entropy (-ST):   -1.055177
Local:          +21.929677
--------------------------
Free energy:   -537.503271
Extrapolated:  -536.975683

Fermi level: -2.67079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.80742    0.39839
  0   592     -2.72312    0.31396
  0   593     -2.67861    0.25976
  0   594     -2.62547    0.19429

  1   591     -2.80427    0.39581
  1   592     -2.74765    0.34161
  1   593     -2.73128    0.32339
  1   594     -2.67338    0.25324


No gap

Forces in eV/Ang:
  0 Cu   -0.00027    0.00023    0.03804
  1 Cu   -0.00480   -0.00115    0.04846
  2 Cu    0.00076   -0.00819    0.04305
  3 Cu    0.00745   -0.00142    0.02827
  4 Cu   -0.01790   -0.02445   -0.10670
  5 Cu   -0.00746    0.02690    0.04557
  6 Cu    0.00990   -0.01771   -0.03575
  7 Cu   -0.01554   -0.00318   -0.06916
  8 Cu   -0.00354    0.00192   -0.00003
  9 Cu   -0.00333   -0.00110   -0.00573
 10 Cu    0.00056    0.00359   -0.00194
 11 Cu   -0.00095   -0.00219   -0.01236
 12 Cu   -0.00951   -0.00472   -0.02319
 13 Cu   -0.00228    0.00064   -0.01295
 14 Cu   -0.00822   -0.00302   -0.01533
 15 Cu   -0.00576    0.00139   -0.01074
 16 Cu   -0.00035    0.00528    0.04830
 17 Cu    0.00888    0.00020    0.03719
 18 Cu    0.00762    0.00213    0.03897
 19 Cu   -0.00469   -0.00328    0.03767
 20 Cu   -0.01397   -0.04230   -0.02286
 21 Cu    0.00169    0.02320   -0.07613
 22 Cu   -0.01731    0.00693   -0.06137
 23 Cu   -0.00340    0.00038   -0.00906
 24 Cu   -0.00284   -0.00071   -0.00900
 25 Cu   -0.00909   -0.00560   -0.01345
 26 Cu    0.00001    0.00342   -0.01622
 27 Cu   -0.00882    0.00463   -0.03515
 28 Cu   -0.00729    0.01020   -0.02253
 29 Cu   -0.00808    0.00051   -0.01448
 30 Cu    0.00534    0.00291    0.04840
 31 Cu    0.00378   -0.00506    0.04953
 32 Cu    0.00963    0.01173   -0.07870
 33 Cu   -0.00282   -0.02031   -0.08119
 34 Cu    0.00334    0.00877   -0.00433
 35 Cu    0.02078    0.00578    0.04033
 36 Cu   -0.00606   -0.00279   -0.00990
 37 Cu    0.00225   -0.00980    0.03971
 38 Cu   -0.00460    0.00885    0.04109
 39 Cu   -0.00356    0.00573    0.05405
 40 Cu   -0.01108   -0.00113   -0.09494
 41 Cu    0.00968   -0.00846   -0.06814
 42 Cu    0.01057    0.00657   -0.05090
 43 Cu    0.00025   -0.00022   -0.00499
 44 Cu   -0.00330   -0.00161   -0.01012
 45 Cu   -0.00537    0.00081   -0.01820
 46 Cu   -0.00551   -0.00066   -0.00982
 47 Cu   -0.00627    0.00121   -0.01365
 48 H    -0.01101   -0.01232    0.01071
 49 H    -0.00637    0.01224    0.00170
 50 H    -0.06085   -0.09981   -0.02066
 51 H     0.12299   -0.10928   -0.06718
 52 H    -0.04683   -0.05803   -0.09118
 53 H    -0.07885   -0.02496   -0.00125
 54 H    -0.01199   -0.01023   -0.02058
 55 H    -0.00073    0.04974    0.00191
 56 H     0.01190   -0.05705    0.01074
 57 H    -0.00954   -0.01921   -0.01618
 58 H     0.14365    0.04864   -0.23698
 59 H     0.13082    0.05229    0.00286
 60 H     0.11608    0.14117   -0.07431
 61 H    -0.04355    0.06124   -0.07513
 62 H    -0.04169    0.00421   -0.00573
 63 H    -0.03379   -0.00741   -0.02165
 64 H     0.27412   -0.23349    0.20935
 65 H     0.27396    0.18074    0.24078
 66 O    -0.09816    0.03107   -0.11222
 67 O    -0.13828    0.00278    0.10627
 68 O    -0.03444   -0.05378    0.06769
 69 O     0.04592    0.02462    0.09006
 70 O    -0.47535    0.10043    0.22846
 71 O    -0.14185    0.00759    0.07607
 72 O     0.02240    0.05175    0.03956
 73 O    -0.07966    0.04420   -0.06625
 74 Cu    0.00028   -0.00010    0.04353
 75 Cu   -0.00473   -0.00334    0.04932
 76 Cu   -0.00035   -0.00315    0.04171
 77 Cu    0.00155   -0.00649    0.02472
 78 Cu   -0.02817   -0.01601   -0.08688
 79 Cu   -0.00861    0.02899    0.04587
 80 Cu    0.00145   -0.02480   -0.06091
 81 Cu   -0.01381   -0.00303   -0.07272
 82 Cu   -0.00632    0.00801   -0.00379
 83 Cu   -0.02309    0.00924    0.03480
 84 Cu    0.00274    0.00367   -0.00960
 85 Cu    0.00400   -0.00470   -0.01547
 86 Cu    0.00917   -0.00209   -0.00920
 87 Cu    0.00732   -0.00128   -0.01190
 88 Cu    0.01993   -0.00217   -0.03501
 89 Cu    0.00493   -0.00582   -0.01936
 90 Cu   -0.00035    0.00420    0.05136
 91 Cu    0.01037   -0.00042    0.03988
 92 Cu    0.00591    0.00552    0.03839
 93 Cu   -0.00664   -0.00045    0.03828
 94 Cu   -0.01450   -0.04207   -0.03404
 95 Cu   -0.00469    0.02111   -0.07791
 96 Cu   -0.02215    0.00696   -0.07935
 97 Cu    0.00445    0.00157   -0.01337
 98 Cu    0.00321    0.00009   -0.00847
 99 Cu   -0.00042   -0.00187   -0.00554
100 Cu   -0.00051    0.00021   -0.00651
101 Cu   -0.00239   -0.00129   -0.01710
102 Cu    0.00447    0.00220   -0.01225
103 Cu    0.01116    0.00195   -0.01279
104 Cu   -0.00116    0.00120    0.04384
105 Cu   -0.00006    0.00001    0.05287
106 Cu    0.00677    0.01269   -0.08245
107 Cu   -0.00028   -0.01770   -0.07063
108 Cu    0.00332    0.00067   -0.00179
109 Cu    0.00012   -0.00308   -0.00355
110 Cu    0.00935    0.00261    0.14294
111 Cu    0.00149   -0.00076    0.01415
112 Cu   -0.00396    0.00747    0.03958
113 Cu   -0.00184    0.00543    0.05222
114 Cu   -0.01165   -0.01553   -0.07590
115 Cu    0.00617   -0.01021   -0.06726
116 Cu    0.00479    0.00606   -0.04078
117 Cu    0.00426   -0.02881    0.03622
118 Cu    0.00154    0.00252   -0.01744
119 Cu    0.01107    0.00256   -0.01813
120 Cu    0.01361    0.01170   -0.03125
121 Cu    0.00163    0.00442   -0.03090
122 H    -0.01543   -0.05439    0.06203
123 H    -0.00401    0.00295    0.00076
124 H    -0.00704   -0.01219   -0.01468
125 H    -0.14741    0.07658   -0.09709
126 H    -0.02880   -0.00590   -0.04621
127 H     0.11599   -0.29078   -0.05293
128 H    -0.01994   -0.01940    0.00554
129 H    -0.01085   -0.01595    0.03724
130 H     0.32998    0.22367    0.02888
131 H     0.00327   -0.01489   -0.00893
132 H    -0.00280   -0.02014    0.00628
133 H     0.00381   -0.00915   -0.02456
134 H    -0.00814    0.00714   -0.00341
135 H     0.05148    0.11901   -0.02967
136 H    -0.00877    0.05435   -0.00793
137 H    -0.04545   -0.04724   -0.00421
138 H    -0.02952    0.00284    0.00454
139 O     0.00477    0.02382   -0.02684
140 O    -0.03893    0.05722    0.14229
141 O     0.06543   -0.14994    0.09292
142 O     0.01321    0.07926   -0.01389
143 O    -0.00069    0.01072    0.03867
144 O    -0.05386   -0.00006    0.06465
145 O     0.18590    0.04830   -0.00107
146 O    -0.01388   -0.03022    0.02016

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|    H  HO       H HO   H OHO       H |  
 |   H|O     OH    H    H        H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.138323    1.484053   14.206009    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442425    3.692951   14.175259    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740535    1.482958   14.200763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008398    3.697841   14.174866    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276782    4.439994   16.316096    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992853    2.205112   16.324556    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695542    4.445299   16.243598    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430538    2.205015   16.272887    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729191    5.931821   14.189388    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013447    8.152177   14.185542    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292241    5.908113   14.205990    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578710    8.155220   14.175195    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575459    6.659064   16.244298    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288432    8.858672   16.276979    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002014    6.657982   16.290752    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298725    1.469330   14.192286    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584532    3.697939   14.194528    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162585    4.447706   16.232060    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577770    2.202259   16.364971    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157479    5.930093   14.176034    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440368    8.149364   14.173697    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716242    8.885308   16.248888    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432257    6.670967   16.283010    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143987    8.880084   16.248570    ( 0.0000,  0.0000,  0.0000)
  48 H      0.441257    1.715051   19.838366    ( 0.0000,  0.0000,  0.0000)
  49 H      6.255785    2.964038   17.213808    ( 0.0000,  0.0000,  0.0000)
  50 H      6.730334    2.461643   20.048440    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012311    4.622603   19.666833    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166931    4.596432   18.585114    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755999    3.794395   19.697112    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363235    4.719725   18.547725    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744842    1.542140   20.269682    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695520    3.120630   20.289909    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373882    6.003676   19.680927    ( 0.0000,  0.0000,  0.0000)
  58 H      7.319699    6.915745   18.654550    ( 0.0000,  0.0000,  0.0000)
  59 H      6.622639    6.871793   20.038059    ( 0.0000,  0.0000,  0.0000)
  60 H      3.042066    8.962819   19.634986    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212096    8.964783   18.573030    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822884    8.268750   19.716250    ( 0.0000,  0.0000,  0.0000)
  63 H      1.301458    9.233024   18.575169    ( 0.0000,  0.0000,  0.0000)
  64 H      4.710889    5.989858   20.160627    ( 0.0000,  0.0000,  0.0000)
  65 H      4.698682    7.570728   20.160760    ( 0.0000,  0.0000,  0.0000)
  66 O      7.635966    2.527653   19.568596    ( 0.0000,  0.0000,  0.0000)
  67 O      3.996774    4.569030   19.573365    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347428    0.211820   19.572279    ( 0.0000,  0.0000,  0.0000)
  69 O      5.204230    2.344072   20.656560    ( 0.0000,  0.0000,  0.0000)
  70 O      7.557361    6.953949   19.602938    ( 0.0000,  0.0000,  0.0000)
  71 O      4.028482    9.001110   19.555957    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305136    4.702108   19.547760    ( 0.0000,  0.0000,  0.0000)
  73 O      5.186641    6.791084   20.508235    ( 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     8.849142    1.484644   14.206983    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148950    3.695823   14.186422    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451932    1.481953   14.198554    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722311    3.697225   14.173939    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.993591    4.442398   16.322948    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.703606    2.203571   16.325131    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.417589    4.445707   16.236814    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145315    2.200361   16.269368    ( 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    11.441022    5.932105   14.189922    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725594    8.152193   14.183416    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005015    5.908642   14.203748    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289528    8.153959   14.175112    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290003    6.654671   16.256560    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.000406    8.856058   16.281036    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.716616    6.658628   16.292388    ( 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    14.009718    1.469053   14.192956    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290347    3.695917   14.183184    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876229    4.448399   16.290856    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290931    2.205270   16.358646    ( 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     8.869970    5.924169   14.188728    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152745    8.150657   14.172235    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.431717    8.885246   16.252755    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.150298    6.677584   16.277018    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857124    8.880682   16.244197    ( 0.0000,  0.0000,  0.0000)
 122 H      8.142119    1.705918   19.851685    ( 0.0000,  0.0000,  0.0000)
 123 H     13.966772    2.962612   17.213701    ( 0.0000,  0.0000,  0.0000)
 124 H     14.448694    2.479272   20.044914    ( 0.0000,  0.0000,  0.0000)
 125 H     10.645564    4.670702   19.651085    ( 0.0000,  0.0000,  0.0000)
 126 H     11.878964    4.606737   18.605862    ( 0.0000,  0.0000,  0.0000)
 127 H      8.508119    3.834099   19.674253    ( 0.0000,  0.0000,  0.0000)
 128 H     12.453855    1.540663   20.271840    ( 0.0000,  0.0000,  0.0000)
 129 H     12.400268    3.123271   20.293177    ( 0.0000,  0.0000,  0.0000)
 130 H      8.495722    5.461497   19.675327    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075286    6.909371   18.580624    ( 0.0000,  0.0000,  0.0000)
 132 H     13.815423    6.781944   20.158551    ( 0.0000,  0.0000,  0.0000)
 133 H     10.728458    8.942201   19.646177    ( 0.0000,  0.0000,  0.0000)
 134 H     11.930375    8.956203   18.587536    ( 0.0000,  0.0000,  0.0000)
 135 H      8.530083    8.265926   19.708638    ( 0.0000,  0.0000,  0.0000)
 136 H      9.012047    9.244355   18.585369    ( 0.0000,  0.0000,  0.0000)
 137 H     12.338932    5.905812   20.103824    ( 0.0000,  0.0000,  0.0000)
 138 H     12.352683    7.642063   20.105495    ( 0.0000,  0.0000,  0.0000)
 139 O     15.374863    2.558924   19.603907    ( 0.0000,  0.0000,  0.0000)
 140 O     11.710106    4.653607   19.592045    ( 0.0000,  0.0000,  0.0000)
 141 O      9.117185    0.181784   19.569809    ( 0.0000,  0.0000,  0.0000)
 142 O     12.918204    2.349788   20.639812    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226486    6.870827   19.572719    ( 0.0000,  0.0000,  0.0000)
 144 O     11.758266    8.916642   19.574258    ( 0.0000,  0.0000,  0.0000)
 145 O      9.114201    4.691016   19.563486    ( 0.0000,  0.0000,  0.0000)
 146 O     12.823691    6.773694   20.490481    ( 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  12:07:39  -2.89   +inf  -537.096484    3             
iter:   2  12:08:36  -4.16  -2.89  -537.054425    2             
iter:   3  12:09:33  -4.45  -3.05  -537.028191    3             
iter:   4  12:10:31  -3.91  -3.07  -537.007588    3             
iter:   5  12:11:28  -4.57  -3.08  -536.988184    3             
iter:   6  12:12:25  -4.83  -3.30  -536.983737    3             
iter:   7  12:13:22  -5.09  -3.51  -536.982543    3             
iter:   8  12:14:19  -5.17  -3.62  -536.979824    2             
iter:   9  12:15:16  -5.66  -3.83  -536.979485    2             
iter:  10  12:16:14  -6.35  -3.99  -536.979375    2             
iter:  11  12:17:11  -5.96  -4.07  -536.979339    2             
iter:  12  12:18:08  -6.41  -4.17  -536.979360    2             
iter:  13  12:19:05  -7.17  -4.24  -536.979349    2             
iter:  14  12:20:02  -6.78  -4.32  -536.979234    2             
iter:  15  12:20:59  -6.91  -4.46  -536.979218    2             
iter:  16  12:21:56  -7.48  -4.63  -536.979215    2             

Converged after 16 iterations.

Dipole moment: (79.705145, -29.518870, -0.810308) |e|*Ang

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

Kinetic:       -1206.852282
Potential:     +904.622323
External:        +0.000000
XC:            -256.172131
Entropy (-ST):   -1.055152
Local:          +21.950451
--------------------------
Free energy:   -537.506791
Extrapolated:  -536.979215

Fermi level: -2.66783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.80523    0.39901
  0   592     -2.71987    0.31362
  0   593     -2.67564    0.25977
  0   594     -2.62262    0.19443

  1   591     -2.80129    0.39581
  1   592     -2.74443    0.34133
  1   593     -2.72753    0.32249
  1   594     -2.67109    0.25408


No gap

Forces in eV/Ang:
  0 Cu   -0.00075   -0.00010    0.03860
  1 Cu   -0.00451   -0.00136    0.04923
  2 Cu    0.00015   -0.00850    0.04300
  3 Cu    0.00681   -0.00193    0.02844
  4 Cu   -0.01890   -0.02538   -0.10878
  5 Cu   -0.00762    0.02740    0.04598
  6 Cu    0.01696   -0.01428   -0.02875
  7 Cu   -0.01549   -0.00278   -0.06849
  8 Cu   -0.00148    0.00095   -0.00534
  9 Cu   -0.00353   -0.00190   -0.01325
 10 Cu   -0.00045    0.00197   -0.01190
 11 Cu    0.00496   -0.00203   -0.01388
 12 Cu    0.00015    0.00058   -0.01073
 13 Cu   -0.00378    0.00098   -0.01115
 14 Cu   -0.00404    0.00022   -0.00677
 15 Cu   -0.00297   -0.00026   -0.00605
 16 Cu    0.00059    0.00549    0.04935
 17 Cu    0.00974    0.00028    0.03793
 18 Cu    0.00745    0.00239    0.03900
 19 Cu   -0.00453   -0.00281    0.03807
 20 Cu   -0.01433   -0.04322   -0.02550
 21 Cu    0.00133    0.02390   -0.07994
 22 Cu   -0.01259    0.00497   -0.04880
 23 Cu   -0.00330    0.00123   -0.01343
 24 Cu    0.00019   -0.00026   -0.01557
 25 Cu   -0.00384   -0.00352   -0.02316
 26 Cu    0.00063   -0.00374   -0.02272
 27 Cu   -0.00108   -0.00545   -0.00839
 28 Cu   -0.00684    0.00600   -0.01521
 29 Cu   -0.00898   -0.00066   -0.01154
 30 Cu    0.00593    0.00254    0.04816
 31 Cu    0.00463   -0.00504    0.05046
 32 Cu    0.00977    0.01270   -0.08156
 33 Cu   -0.00287   -0.02140   -0.08304
 34 Cu    0.00492    0.01148   -0.00396
 35 Cu    0.01295    0.00521    0.03357
 36 Cu   -0.00309   -0.00056   -0.00473
 37 Cu    0.01295   -0.00300    0.02281
 38 Cu   -0.00522    0.00919    0.04123
 39 Cu   -0.00419    0.00641    0.05418
 40 Cu   -0.01153   -0.00131   -0.09827
 41 Cu    0.00952   -0.00789   -0.07067
 42 Cu    0.01001    0.00661   -0.05293
 43 Cu    0.00060   -0.00083   -0.00926
 44 Cu   -0.00219    0.00056   -0.01284
 45 Cu   -0.00389    0.00010   -0.00969
 46 Cu   -0.00376   -0.00040   -0.00856
 47 Cu   -0.00303    0.00026   -0.00575
 48 H    -0.03322    0.07610   -0.03467
 49 H    -0.01130    0.01289   -0.00221
 50 H    -0.06285    0.01374   -0.06263
 51 H    -0.86544   -0.02472    0.07199
 52 H    -0.10922   -0.06456    0.35295
 53 H     0.04070    0.18396   -0.02205
 54 H    -0.00945    0.01413    0.06615
 55 H     0.06581    0.08558    0.06892
 56 H     0.00785    0.04152    0.01426
 57 H    -0.02164    0.02477   -0.00618
 58 H    -0.03057    0.02671   -0.70345
 59 H    -0.52921    0.04337    0.35859
 60 H    -0.83036    0.07243    0.04572
 61 H    -0.08736    0.06826    0.22182
 62 H    -0.10701   -0.10611    0.02045
 63 H    -0.03323   -0.03408    0.19765
 64 H    -0.14821   -0.34368   -0.02914
 65 H    -0.39019    0.70183   -0.19482
 66 O     0.21904   -0.31294    0.17379
 67 O     1.04354   -0.02945   -0.43768
 68 O    -0.00703    0.13509   -0.19758
 69 O    -0.01162   -0.14243   -0.00966
 70 O     0.56091    0.02056    0.22837
 71 O     0.99454    0.05727   -0.28875
 72 O    -0.18232   -0.23081   -0.03209
 73 O     0.66599   -0.43401    0.54962
 74 Cu    0.00018   -0.00033    0.04244
 75 Cu   -0.00521   -0.00376    0.04856
 76 Cu    0.00044   -0.00367    0.04160
 77 Cu    0.00191   -0.00661    0.02494
 78 Cu   -0.03551   -0.01260   -0.08342
 79 Cu   -0.01006    0.03042    0.04135
 80 Cu    0.00272   -0.02614   -0.06591
 81 Cu   -0.01299   -0.00244   -0.07741
 82 Cu   -0.00623    0.00591   -0.01047
 83 Cu   -0.01644    0.00636    0.01782
 84 Cu   -0.00155    0.00704   -0.01214
 85 Cu   -0.00143   -0.00273   -0.01293
 86 Cu    0.00688   -0.00228   -0.00968
 87 Cu    0.00468   -0.00194   -0.00681
 88 Cu    0.00347    0.00014   -0.00188
 89 Cu   -0.00057    0.00209   -0.00022
 90 Cu   -0.00089    0.00449    0.05044
 91 Cu    0.00994    0.00013    0.03933
 92 Cu    0.00568    0.00566    0.03829
 93 Cu   -0.00683   -0.00021    0.03742
 94 Cu   -0.01368   -0.04240   -0.03858
 95 Cu   -0.00463    0.02205   -0.08411
 96 Cu   -0.02151    0.00703   -0.08169
 97 Cu    0.00333    0.00203   -0.02038
 98 Cu    0.00240   -0.00058   -0.00901
 99 Cu   -0.00064   -0.00318   -0.00729
100 Cu    0.00020    0.00003   -0.00986
101 Cu   -0.00139    0.00020   -0.01196
102 Cu    0.00130    0.00253   -0.00838
103 Cu    0.00871    0.00318   -0.01057
104 Cu   -0.00138    0.00092    0.04346
105 Cu   -0.00052   -0.00054    0.05263
106 Cu    0.00773    0.01269   -0.08461
107 Cu   -0.00046   -0.01243   -0.06032
108 Cu    0.00422   -0.00012   -0.00353
109 Cu    0.00100   -0.00327   -0.00526
110 Cu    0.01391    0.00406    0.06804
111 Cu   -0.00108   -0.00169    0.00928
112 Cu   -0.00329    0.00765    0.04097
113 Cu   -0.00159    0.00556    0.05226
114 Cu   -0.01245   -0.02427   -0.07079
115 Cu    0.00665   -0.01085   -0.07425
116 Cu    0.00003    0.00385   -0.03191
117 Cu    0.00054   -0.01962    0.01666
118 Cu   -0.00275   -0.00130   -0.01814
119 Cu    0.01021    0.00497   -0.00619
120 Cu    0.00663   -0.00220   -0.01311
121 Cu    0.00362    0.00676   -0.00863
122 H    -0.17842    0.31408   -0.10594
123 H    -0.00556    0.00306   -0.00010
124 H     0.03786    0.03796   -0.05779
125 H     0.16275    0.07451   -0.02102
126 H    -0.00637    0.01406    0.20891
127 H     0.50613    0.50426   -0.13458
128 H     0.10698    0.19600    0.10184
129 H    -0.13307    0.19671   -0.05619
130 H    -0.00862    0.44033    0.10507
131 H    -0.00466   -0.00006    0.03729
132 H    -0.02631   -0.02560    0.00477
133 H    -0.05948   -0.03764    0.00623
134 H    -0.01352    0.00333    0.09086
135 H    -0.21143   -0.27190    0.08879
136 H     0.02676    0.01888    0.17628
137 H    -0.02719   -0.03937   -0.00699
138 H     0.03208   -0.10595    0.05510
139 O     0.00307   -0.09267    0.06481
140 O    -0.30674    0.04680   -0.19837
141 O     0.22023    0.41775   -0.21396
142 O     0.00328   -0.38301   -0.00506
143 O     0.01756   -0.07424   -0.02512
144 O     0.09866    0.03241   -0.06553
145 O    -0.13285   -1.03121    0.01374
146 O    -0.07735    0.06949   -0.03390

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.138566    1.483922   14.205972    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442625    3.693006   14.175477    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740462    1.482750   14.200743    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008548    3.697967   14.175566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277526    4.440543   16.317893    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992774    2.204932   16.325423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696070    4.445546   16.244874    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430906    2.204916   16.273752    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729364    5.931838   14.189717    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013606    8.152167   14.185847    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292758    5.908422   14.206446    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578726    8.154951   14.175993    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576178    6.658514   16.247194    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288758    8.857963   16.278602    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002544    6.657977   16.291864    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298535    1.468920   14.192552    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583215    3.697565   14.191875    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163010    4.447906   16.232881    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577892    2.202874   16.362393    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157515    5.930140   14.176283    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440568    8.149433   14.174202    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716704    8.885251   16.250444    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432605    6.670962   16.283853    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144355    8.880043   16.249628    ( 0.0000,  0.0000,  0.0000)
  48 H      0.441741    1.715714   19.837501    ( 0.0000,  0.0000,  0.0000)
  49 H      6.256106    2.963354   17.213731    ( 0.0000,  0.0000,  0.0000)
  50 H      6.734137    2.467612   20.048782    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006485    4.628560   19.670303    ( 0.0000,  0.0000,  0.0000)
  52 H      4.169912    4.599681   18.588197    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760322    3.795723   19.697048    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363733    4.720521   18.547738    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744947    1.539847   20.269187    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694952    3.123048   20.288991    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373825    6.005252   19.681454    ( 0.0000,  0.0000,  0.0000)
  58 H      7.315421    6.913534   18.650742    ( 0.0000,  0.0000,  0.0000)
  59 H      6.625718    6.870481   20.046481    ( 0.0000,  0.0000,  0.0000)
  60 H      3.036600    8.955120   19.638991    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214993    8.961354   18.575502    ( 0.0000,  0.0000,  0.0000)
  62 H      0.825430    8.269201   19.716119    ( 0.0000,  0.0000,  0.0000)
  63 H      1.303284    9.233595   18.575219    ( 0.0000,  0.0000,  0.0000)
  64 H      4.693653    5.994272   20.146942    ( 0.0000,  0.0000,  0.0000)
  65 H      4.682907    7.568824   20.145518    ( 0.0000,  0.0000,  0.0000)
  66 O      7.642211    2.530216   19.577609    ( 0.0000,  0.0000,  0.0000)
  67 O      4.004105    4.575941   19.571811    ( 0.0000,  0.0000,  0.0000)
  68 O      1.350875    0.213369   19.569804    ( 0.0000,  0.0000,  0.0000)
  69 O      5.201766    2.343029   20.652299    ( 0.0000,  0.0000,  0.0000)
  70 O      7.574242    6.942468   19.599882    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035871    8.993281   19.555865    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306046    4.698398   19.546779    ( 0.0000,  0.0000,  0.0000)
  73 O      5.182924    6.788307   20.509153    ( 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     8.849524    1.484212   14.207005    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150383    3.695186   14.183944    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451735    1.481827   14.199048    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721997    3.697516   14.174865    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.993055    4.442612   16.323567    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.703157    2.203610   16.325899    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415960    4.445874   16.239505    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144909    2.200974   16.270896    ( 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    11.440807    5.932047   14.190384    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725406    8.152147   14.183883    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005009    5.908752   14.204055    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289576    8.153933   14.175501    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290150    6.654768   16.257823    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.000164    8.855922   16.281901    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.716028    6.658507   16.293322    ( 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    14.009529    1.468999   14.193074    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290354    3.696099   14.183387    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875762    4.448320   16.280080    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290910    2.205245   16.357716    ( 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     8.869712    5.925937   14.186131    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152633    8.150441   14.173168    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.431093    8.885127   16.253992    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.149214    6.676479   16.279284    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856954    8.880444   16.246325    ( 0.0000,  0.0000,  0.0000)
 122 H      8.144109    1.708481   19.847687    ( 0.0000,  0.0000,  0.0000)
 123 H     13.966994    2.962446   17.213674    ( 0.0000,  0.0000,  0.0000)
 124 H     14.449332    2.479962   20.045429    ( 0.0000,  0.0000,  0.0000)
 125 H     10.658156    4.664708   19.657150    ( 0.0000,  0.0000,  0.0000)
 126 H     11.881171    4.606845   18.604709    ( 0.0000,  0.0000,  0.0000)
 127 H      8.501592    3.844610   19.678139    ( 0.0000,  0.0000,  0.0000)
 128 H     12.454823    1.541238   20.270914    ( 0.0000,  0.0000,  0.0000)
 129 H     12.401342    3.123506   20.290939    ( 0.0000,  0.0000,  0.0000)
 130 H      8.471633    5.456689   19.674461    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074976    6.910296   18.580180    ( 0.0000,  0.0000,  0.0000)
 132 H     13.815960    6.782868   20.157736    ( 0.0000,  0.0000,  0.0000)
 133 H     10.729720    8.942605   19.647113    ( 0.0000,  0.0000,  0.0000)
 134 H     11.930996    8.955792   18.586456    ( 0.0000,  0.0000,  0.0000)
 135 H      8.528985    8.261627   19.710026    ( 0.0000,  0.0000,  0.0000)
 136 H      9.012769    9.241384   18.583205    ( 0.0000,  0.0000,  0.0000)
 137 H     12.342006    5.909016   20.103782    ( 0.0000,  0.0000,  0.0000)
 138 H     12.354208    7.642139   20.104734    ( 0.0000,  0.0000,  0.0000)
 139 O     15.374967    2.558243   19.606256    ( 0.0000,  0.0000,  0.0000)
 140 O     11.712661    4.650882   19.588024    ( 0.0000,  0.0000,  0.0000)
 141 O      9.111500    0.190083   19.567403    ( 0.0000,  0.0000,  0.0000)
 142 O     12.916795    2.346380   20.641450    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226681    6.870138   19.571830    ( 0.0000,  0.0000,  0.0000)
 144 O     11.760644    8.916449   19.572297    ( 0.0000,  0.0000,  0.0000)
 145 O      9.099013    4.686303   19.562505    ( 0.0000,  0.0000,  0.0000)
 146 O     12.824422    6.775558   20.489795    ( 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  12:23:32  -3.51   +inf  -537.037152    3             
iter:   2  12:24:29  -4.76  -3.19  -537.028327    2             
iter:   3  12:25:26  -5.03  -3.34  -537.024743    2             
iter:   4  12:26:23  -4.56  -3.29  -537.016581    3             
iter:   5  12:27:20  -5.15  -3.42  -537.011942    3             
iter:   6  12:28:17  -5.64  -3.64  -537.011213    3             
iter:   7  12:29:15  -5.83  -3.80  -537.010685    2             
iter:   8  12:30:12  -5.89  -3.94  -537.010299    2             
iter:   9  12:31:09  -6.64  -4.13  -537.010258    2             
iter:  10  12:32:06  -6.72  -4.24  -537.010220    2             
iter:  11  12:33:03  -7.01  -4.32  -537.010252    2             
iter:  12  12:34:00  -7.03  -4.43  -537.010198    2             
iter:  13  12:34:57  -7.14  -4.54  -537.010220    2             
iter:  14  12:35:54  -7.59  -4.67  -537.010207    2             

Converged after 14 iterations.

Dipole moment: (79.691289, -28.865320, -0.813123) |e|*Ang

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

Kinetic:       -1207.829406
Potential:     +905.326663
External:        +0.000000
XC:            -255.913321
Entropy (-ST):   -1.055178
Local:          +21.933445
--------------------------
Free energy:   -537.537796
Extrapolated:  -537.010207

Fermi level: -2.66890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.80591    0.39869
  0   592     -2.72109    0.31379
  0   593     -2.67672    0.25976
  0   594     -2.62366    0.19439

  1   591     -2.80235    0.39579
  1   592     -2.74563    0.34146
  1   593     -2.72900    0.32294
  1   594     -2.67183    0.25365


No gap

Forces in eV/Ang:
  0 Cu   -0.00113    0.00002    0.03882
  1 Cu   -0.00511   -0.00075    0.04933
  2 Cu    0.00047   -0.00823    0.04310
  3 Cu    0.00676   -0.00141    0.02889
  4 Cu   -0.01891   -0.02470   -0.10732
  5 Cu   -0.00768    0.02765    0.04596
  6 Cu    0.01314   -0.01531   -0.03168
  7 Cu   -0.01662   -0.00211   -0.06881
  8 Cu   -0.00301    0.00244   -0.00398
  9 Cu   -0.00491   -0.00175   -0.01130
 10 Cu   -0.00099    0.00364   -0.00836
 11 Cu    0.00193   -0.00246   -0.01536
 12 Cu   -0.00463   -0.00093   -0.01590
 13 Cu   -0.00306   -0.00019   -0.01164
 14 Cu   -0.00579    0.00033   -0.00946
 15 Cu   -0.00498    0.00024   -0.01052
 16 Cu   -0.00005    0.00515    0.04937
 17 Cu    0.00922   -0.00044    0.03752
 18 Cu    0.00714    0.00219    0.03964
 19 Cu   -0.00521   -0.00358    0.03822
 20 Cu   -0.01487   -0.04345   -0.02457
 21 Cu    0.00104    0.02264   -0.07831
 22 Cu   -0.01492    0.00470   -0.05442
 23 Cu   -0.00471    0.00006   -0.01209
 24 Cu   -0.00193   -0.00005   -0.01164
 25 Cu   -0.00482   -0.00558   -0.01787
 26 Cu    0.00071   -0.00116   -0.01742
 27 Cu   -0.00440   -0.00130   -0.02268
 28 Cu   -0.00861    0.00801   -0.02109
 29 Cu   -0.01017    0.00008   -0.01466
 30 Cu    0.00520    0.00284    0.04832
 31 Cu    0.00408   -0.00421    0.05008
 32 Cu    0.00887    0.01350   -0.08014
 33 Cu   -0.00224   -0.02061   -0.08129
 34 Cu    0.00419    0.01133   -0.00513
 35 Cu    0.01823    0.00630    0.03502
 36 Cu   -0.00428   -0.00133   -0.00838
 37 Cu    0.00695   -0.00641    0.03243
 38 Cu   -0.00493    0.00902    0.04145
 39 Cu   -0.00416    0.00574    0.05456
 40 Cu   -0.01084   -0.00157   -0.09647
 41 Cu    0.00859   -0.00845   -0.06973
 42 Cu    0.01005    0.00616   -0.05173
 43 Cu   -0.00044   -0.00152   -0.00891
 44 Cu   -0.00368   -0.00006   -0.01248
 45 Cu   -0.00379   -0.00102   -0.01340
 46 Cu   -0.00342   -0.00020   -0.01029
 47 Cu   -0.00374    0.00048   -0.00962
 48 H    -0.02258    0.03278   -0.01296
 49 H    -0.00869    0.01267   -0.00010
 50 H    -0.06208   -0.04023   -0.04087
 51 H    -0.35565   -0.06676    0.00322
 52 H    -0.07737   -0.06019    0.14069
 53 H    -0.01655    0.08465   -0.01300
 54 H    -0.01096    0.00209    0.02240
 55 H     0.03359    0.06726    0.03532
 56 H     0.01025   -0.00532    0.01202
 57 H    -0.01686    0.00379   -0.01141
 58 H     0.04554    0.03934   -0.47528
 59 H    -0.18082    0.05366    0.17413
 60 H    -0.34160    0.10552   -0.01353
 61 H    -0.06519    0.06407    0.07958
 62 H    -0.07452   -0.05042    0.00705
 63 H    -0.03341   -0.02068    0.09075
 64 H     0.05451   -0.28584    0.08244
 65 H    -0.05896    0.42450    0.01753
 66 O     0.07249   -0.14414    0.03070
 67 O     0.44720   -0.02174   -0.18645
 68 O    -0.03561    0.04609   -0.07228
 69 O     0.02259   -0.05885    0.03665
 70 O     0.04887    0.05039    0.22447
 71 O     0.41638    0.04602   -0.12359
 72 O    -0.09824   -0.09587    0.00211
 73 O     0.29821   -0.18840    0.25138
 74 Cu    0.00057    0.00006    0.04195
 75 Cu   -0.00468   -0.00306    0.04803
 76 Cu    0.00027   -0.00319    0.04093
 77 Cu    0.00204   -0.00585    0.02441
 78 Cu   -0.03214   -0.01357   -0.08500
 79 Cu   -0.00922    0.03095    0.04334
 80 Cu    0.00303   -0.02506   -0.06299
 81 Cu   -0.01259   -0.00204   -0.07514
 82 Cu   -0.00627    0.00875   -0.00789
 83 Cu   -0.02027    0.00858    0.02446
 84 Cu    0.00132    0.00672   -0.01118
 85 Cu    0.00203   -0.00381   -0.01460
 86 Cu    0.00863   -0.00236   -0.00947
 87 Cu    0.00701   -0.00153   -0.00984
 88 Cu    0.01164    0.00013   -0.01704
 89 Cu    0.00161   -0.00220   -0.00757
 90 Cu   -0.00029    0.00424    0.05039
 91 Cu    0.01049   -0.00056    0.03949
 92 Cu    0.00597    0.00534    0.03776
 93 Cu   -0.00630   -0.00084    0.03699
 94 Cu   -0.01276   -0.04271   -0.03627
 95 Cu   -0.00416    0.02090   -0.08095
 96 Cu   -0.02081    0.00671   -0.07997
 97 Cu    0.00370    0.00048   -0.01709
 98 Cu    0.00417   -0.00039   -0.00840
 99 Cu    0.00039   -0.00326   -0.00738
100 Cu   -0.00036    0.00006   -0.00927
101 Cu   -0.00032   -0.00084   -0.01429
102 Cu    0.00302    0.00254   -0.01008
103 Cu    0.00922    0.00282   -0.01014
104 Cu   -0.00078    0.00119    0.04294
105 Cu    0.00004    0.00000    0.05252
106 Cu    0.00840    0.01308   -0.08315
107 Cu   -0.00086   -0.01373   -0.06452
108 Cu    0.00458    0.00121   -0.00248
109 Cu    0.00064   -0.00340   -0.00509
110 Cu    0.01024    0.00473    0.10502
111 Cu    0.00124   -0.00121    0.01010
112 Cu   -0.00357    0.00739    0.04047
113 Cu   -0.00157    0.00488    0.05176
114 Cu   -0.01249   -0.02125   -0.07360
115 Cu    0.00676   -0.01128   -0.07126
116 Cu    0.00159    0.00383   -0.03580
117 Cu    0.00234   -0.02583    0.02792
118 Cu   -0.00065   -0.00032   -0.01611
119 Cu    0.01036    0.00242   -0.01191
120 Cu    0.00937    0.00504   -0.02327
121 Cu    0.00240    0.00448   -0.02017
122 H    -0.09623    0.13560   -0.02218
123 H    -0.00475    0.00316   -0.00009
124 H     0.01556    0.01358   -0.03683
125 H     0.02069    0.07508   -0.05915
126 H    -0.01615    0.00397    0.08251
127 H     0.33024    0.13955   -0.10017
128 H     0.04527    0.09168    0.05533
129 H    -0.07172    0.09053   -0.01058
130 H     0.15282    0.32773    0.06695
131 H    -0.00129   -0.00703    0.01415
132 H    -0.01621   -0.02248    0.00547
133 H    -0.02894   -0.02308   -0.00871
134 H    -0.01080    0.00536    0.04420
135 H    -0.07735   -0.07686    0.02969
136 H     0.00865    0.03684    0.08425
137 H    -0.03461   -0.04036   -0.00484
138 H     0.00310   -0.05414    0.03080
139 O     0.00241   -0.03353    0.02057
140 O    -0.18545    0.05191   -0.03283
141 O     0.14573    0.14633   -0.06590
142 O     0.00582   -0.15753   -0.01080
143 O     0.00624   -0.03369    0.00703
144 O     0.02905    0.01729   -0.00138
145 O     0.01538   -0.52666    0.01486
146 O    -0.04665    0.01879   -0.00849

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|    H  HO       H H    H OH        H |  
 |   H|O     OH    H    H O      HO   H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137407    1.484631   14.205720    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441427    3.692635   14.173576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740623    1.483856   14.199982    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008209    3.697278   14.171545    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.274421    4.438462   16.309933    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992754    2.205553   16.321196    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.693611    4.444673   16.239474    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429084    2.205287   16.269634    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728284    5.931791   14.187346    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012849    8.152188   14.183604    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290418    5.906766   14.203031    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578728    8.155794   14.171398    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573207    6.660372   16.234724    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286753    8.861304   16.270734    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999643    6.658008   16.286511    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299632    1.471511   14.191107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589735    3.699534   14.204859    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161046    4.447049   16.229129    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578161    2.200037   16.374860    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157356    5.929827   14.174520    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439487    8.149173   14.171159    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714688    8.885389   16.243675    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430994    6.670956   16.279827    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142644    8.880258   16.244914    ( 0.0000,  0.0000,  0.0000)
  48 H      0.437862    1.716425   19.839400    ( 0.0000,  0.0000,  0.0000)
  49 H      6.254089    2.967061   17.213996    ( 0.0000,  0.0000,  0.0000)
  50 H      6.714168    2.442393   20.043522    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994145    4.600710   19.658450    ( 0.0000,  0.0000,  0.0000)
  52 H      4.151198    4.582282   18.595293    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743304    3.799510   19.696082    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360816    4.717892   18.551294    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748062    1.554836   20.274638    ( 0.0000,  0.0000,  0.0000)
  56 H      4.698077    3.113935   20.293558    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372610    5.999637   19.678614    ( 0.0000,  0.0000,  0.0000)
  58 H      7.336283    6.925167   18.623611    ( 0.0000,  0.0000,  0.0000)
  59 H      6.585589    6.880951   20.042115    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024477    8.993019   19.623611    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197736    8.979788   18.578801    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809025    8.262607   19.717408    ( 0.0000,  0.0000,  0.0000)
  63 H      1.293542    9.229348   18.585613    ( 0.0000,  0.0000,  0.0000)
  64 H      4.763661    5.954126   20.206714    ( 0.0000,  0.0000,  0.0000)
  65 H      4.736949    7.612947   20.204752    ( 0.0000,  0.0000,  0.0000)
  66 O      7.627918    2.505378   19.548920    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020166    4.549046   19.554346    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335155    0.212412   19.569714    ( 0.0000,  0.0000,  0.0000)
  69 O      5.212830    2.340743   20.671101    ( 0.0000,  0.0000,  0.0000)
  70 O      7.531466    6.987276   19.617069    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048581    9.025832   19.539314    ( 0.0000,  0.0000,  0.0000)
  72 O      1.293330    4.701820   19.548950    ( 0.0000,  0.0000,  0.0000)
  73 O      5.217007    6.780204   20.525620    ( 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     8.847529    1.486634   14.206144    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.143232    3.698321   14.195245    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452566    1.482955   14.196173    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723314    3.696096   14.170108    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995820    4.441602   16.320429    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705471    2.203322   16.322179    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422958    4.445290   16.228249    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146514    2.198552   16.264695    ( 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    11.441935    5.932306   14.187029    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726497    8.152273   14.181384    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005073    5.908036   14.202232    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289376    8.154031   14.173197    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289566    6.654344   16.251905    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.001327    8.856660   16.277812    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719062    6.659219   16.288977    ( 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    14.010668    1.469310   14.192416    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290401    3.695109   14.182166    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878464    4.449081   16.329126    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291094    2.205217   16.362050    ( 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     8.870861    5.917036   14.198175    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152965    8.151172   14.168219    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434370    8.885805   16.248412    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153997    6.680920   16.268908    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857799    8.881743   16.236775    ( 0.0000,  0.0000,  0.0000)
 122 H      8.126716    1.714254   19.859426    ( 0.0000,  0.0000,  0.0000)
 123 H     13.965729    2.963355   17.213761    ( 0.0000,  0.0000,  0.0000)
 124 H     14.448301    2.478823   20.040084    ( 0.0000,  0.0000,  0.0000)
 125 H     10.611760    4.693423   19.629943    ( 0.0000,  0.0000,  0.0000)
 126 H     11.871083    4.606945   18.619964    ( 0.0000,  0.0000,  0.0000)
 127 H      8.558831    3.821225   19.654037    ( 0.0000,  0.0000,  0.0000)
 128 H     12.456060    1.548703   20.279942    ( 0.0000,  0.0000,  0.0000)
 129 H     12.390062    3.132048   20.297779    ( 0.0000,  0.0000,  0.0000)
 130 H      8.577239    5.501745   19.683547    ( 0.0000,  0.0000,  0.0000)
 131 H     15.076150    6.906246   18.584524    ( 0.0000,  0.0000,  0.0000)
 132 H     13.811988    6.777209   20.161433    ( 0.0000,  0.0000,  0.0000)
 133 H     10.721866    8.938778   19.643084    ( 0.0000,  0.0000,  0.0000)
 134 H     11.927448    8.957733   18.596310    ( 0.0000,  0.0000,  0.0000)
 135 H      8.524230    8.268076   19.708802    ( 0.0000,  0.0000,  0.0000)
 136 H      9.011248    9.255435   18.601623    ( 0.0000,  0.0000,  0.0000)
 137 H     12.327252    5.893278   20.103435    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349056    7.636113   20.110722    ( 0.0000,  0.0000,  0.0000)
 139 O     15.375132    2.557682   19.599642    ( 0.0000,  0.0000,  0.0000)
 140 O     11.690146    4.665723   19.595696    ( 0.0000,  0.0000,  0.0000)
 141 O      9.146891    0.176828   19.566450    ( 0.0000,  0.0000,  0.0000)
 142 O     12.922445    2.342143   20.634470    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226065    6.869794   19.574172    ( 0.0000,  0.0000,  0.0000)
 144 O     11.755988    8.918939   19.577340    ( 0.0000,  0.0000,  0.0000)
 145 O      9.147852    4.656246   19.568466    ( 0.0000,  0.0000,  0.0000)
 146 O     12.817867    6.771546   20.491101    ( 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  12:37:30  -2.35   +inf  -537.331905    4             
iter:   2  12:38:27  -3.37  -2.54  -537.148304    3             
iter:   3  12:39:24  -4.06  -2.68  -537.075011    3             
iter:   4  12:40:21  -3.91  -2.80  -537.022440    4             
iter:   5  12:41:18  -3.95  -2.92  -536.990310    3             
iter:   6  12:42:16  -4.19  -3.05  -536.975523    3             
iter:   7  12:43:13  -4.84  -3.23  -536.970972    3             
iter:   8  12:44:10  -4.43  -3.38  -536.968946    3             
iter:   9  12:45:07  -5.00  -3.47  -536.965164    3             
iter:  10  12:46:04  -5.80  -3.76  -536.964833    3             
iter:  11  12:47:01  -5.35  -3.78  -536.966028    3             
iter:  12  12:47:58  -5.73  -3.79  -536.964670    2             
iter:  13  12:48:56  -6.18  -4.03  -536.964333    2             
iter:  14  12:49:53  -6.36  -4.19  -536.964299    2             
iter:  15  12:50:50  -7.21  -4.41  -536.964288    2             
iter:  16  12:51:47  -7.39  -4.53  -536.964277    2             
iter:  17  12:52:44  -7.41  -4.64  -536.964296    2             

Converged after 17 iterations.

Dipole moment: (79.465740, -31.863835, -0.752161) |e|*Ang

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

Kinetic:       -1208.326059
Potential:     +905.760190
External:        +0.000000
XC:            -255.798022
Entropy (-ST):   -1.054384
Local:          +21.926787
--------------------------
Free energy:   -537.491488
Extrapolated:  -536.964296

Fermi level: -2.64370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.78198    0.39972
  0   592     -2.69612    0.31407
  0   593     -2.65146    0.25970
  0   594     -2.59854    0.19449

  1   591     -2.77748    0.39606
  1   592     -2.72035    0.34139
  1   593     -2.70266    0.32165
  1   594     -2.64708    0.25423


No gap

Forces in eV/Ang:
  0 Cu   -0.00028    0.00015    0.03790
  1 Cu   -0.00515   -0.00119    0.04868
  2 Cu    0.00060   -0.00879    0.04231
  3 Cu    0.00775   -0.00129    0.02799
  4 Cu   -0.02011   -0.02608   -0.11715
  5 Cu   -0.00745    0.02987    0.04246
  6 Cu    0.02769   -0.00925   -0.01921
  7 Cu   -0.01497   -0.00022   -0.07194
  8 Cu    0.00044   -0.00017   -0.01103
  9 Cu   -0.00176   -0.00130   -0.01736
 10 Cu   -0.00218   -0.00132   -0.01980
 11 Cu    0.00782    0.00053   -0.00677
 12 Cu    0.01513    0.01489    0.01359
 13 Cu   -0.00642    0.00196   -0.00551
 14 Cu   -0.00656    0.00254   -0.01668
 15 Cu    0.00197   -0.00123    0.00519
 16 Cu   -0.00071    0.00587    0.04898
 17 Cu    0.00855    0.00056    0.03692
 18 Cu    0.00731    0.00219    0.03723
 19 Cu   -0.00499   -0.00309    0.03571
 20 Cu   -0.01705   -0.04361   -0.03717
 21 Cu   -0.00269    0.02364   -0.09467
 22 Cu   -0.00572   -0.00012   -0.03119
 23 Cu   -0.00434   -0.00144   -0.01186
 24 Cu    0.00333    0.00320   -0.01666
 25 Cu    0.00153    0.00124   -0.02539
 26 Cu    0.00250   -0.01118   -0.01812
 27 Cu    0.00427   -0.00861    0.04997
 28 Cu    0.00100   -0.01113   -0.00370
 29 Cu   -0.00157    0.00266   -0.00932
 30 Cu    0.00563    0.00237    0.04670
 31 Cu    0.00356   -0.00564    0.05012
 32 Cu    0.00943    0.01550   -0.09010
 33 Cu   -0.00371   -0.02191   -0.08899
 34 Cu    0.00630    0.01158    0.00096
 35 Cu   -0.00710   -0.00176    0.01206
 36 Cu    0.00661    0.00424    0.00917
 37 Cu    0.01585    0.00508    0.01100
 38 Cu   -0.00465    0.00947    0.04174
 39 Cu   -0.00409    0.00573    0.05327
 40 Cu   -0.01291   -0.00328   -0.10753
 41 Cu    0.00941   -0.00806   -0.08108
 42 Cu    0.00903    0.00534   -0.06126
 43 Cu   -0.00194   -0.00259   -0.01375
 44 Cu   -0.00149    0.00402   -0.00941
 45 Cu   -0.00556   -0.00163   -0.01175
 46 Cu   -0.00272   -0.00099    0.00042
 47 Cu    0.00442   -0.00234    0.00228
 48 H     0.02039    0.00962   -0.02060
 49 H    -0.02074    0.01216   -0.00741
 50 H     0.24091    0.10325   -0.25649
 51 H     0.60176   -0.06756    0.03650
 52 H     0.24184   -0.00743   -1.13618
 53 H     0.00119    0.03415   -0.00399
 54 H    -0.02423    0.02013   -0.03748
 55 H     0.01739   -0.21262   -0.01728
 56 H     0.16236    0.01705    0.08269
 57 H    -0.04253    0.08108    0.02132
 58 H     0.15528    0.09621    0.76603
 59 H    -0.53913   -0.00314    0.27554
 60 H     0.46982    0.06364    0.05379
 61 H     0.23617   -0.00008   -0.95359
 62 H     0.02449    0.05233   -0.01105
 63 H    -0.07711    0.03386   -0.34745
 64 H    -0.39267   -0.05998   -0.22426
 65 H    -0.09768   -0.49506   -0.01710
 66 O    -0.45453    0.33373    0.23489
 67 O    -0.87253    0.02449    1.24728
 68 O     0.05436   -0.11377    0.37337
 69 O    -0.04606    0.20847   -0.03838
 70 O     0.76052   -0.28398   -1.24660
 71 O    -0.71327   -0.02794    1.04732
 72 O     0.07171   -0.13419    0.02616
 73 O     0.31524    0.58717    0.59679
 74 Cu    0.00034   -0.00023    0.04141
 75 Cu   -0.00508   -0.00371    0.04845
 76 Cu   -0.00001   -0.00404    0.04011
 77 Cu    0.00238   -0.00730    0.02472
 78 Cu   -0.04637   -0.00768   -0.07481
 79 Cu   -0.01070    0.03336    0.03521
 80 Cu    0.00464   -0.02780   -0.07311
 81 Cu   -0.01206   -0.00091   -0.08072
 82 Cu   -0.00050   -0.00207   -0.01367
 83 Cu    0.00890   -0.00441   -0.01655
 84 Cu   -0.00643    0.00862   -0.00905
 85 Cu   -0.00879    0.00096   -0.00454
 86 Cu    0.00425    0.00011   -0.00719
 87 Cu    0.00171   -0.00065   -0.00798
 88 Cu   -0.01431    0.00783    0.03752
 89 Cu   -0.00165    0.01171    0.02252
 90 Cu   -0.00049    0.00462    0.04951
 91 Cu    0.01054   -0.00050    0.03931
 92 Cu    0.00649    0.00596    0.03845
 93 Cu   -0.00630   -0.00019    0.03691
 94 Cu   -0.01360   -0.04403   -0.04550
 95 Cu   -0.00177    0.02271   -0.09439
 96 Cu   -0.02141    0.00544   -0.08703
 97 Cu    0.00678    0.00167   -0.02560
 98 Cu    0.00007    0.00123   -0.00725
 99 Cu   -0.00076   -0.00554   -0.01086
100 Cu   -0.00078   -0.00150   -0.01186
101 Cu    0.00417    0.00136    0.00740
102 Cu    0.00220    0.00153   -0.00195
103 Cu    0.00414    0.00243   -0.00559
104 Cu   -0.00167    0.00080    0.04355
105 Cu   -0.00034    0.00017    0.05263
106 Cu    0.00766    0.01407   -0.08864
107 Cu   -0.00067   -0.00554   -0.04245
108 Cu    0.00099   -0.00106   -0.00403
109 Cu   -0.00060   -0.00222   -0.00667
110 Cu    0.01419    0.01224   -0.04561
111 Cu   -0.00038   -0.00291   -0.00224
112 Cu   -0.00358    0.00802    0.04161
113 Cu   -0.00131    0.00589    0.05163
114 Cu   -0.01213   -0.03760   -0.06502
115 Cu    0.00961   -0.00963   -0.08493
116 Cu   -0.00563   -0.00041   -0.01741
117 Cu   -0.00248    0.00449   -0.02077
118 Cu   -0.00392   -0.00264   -0.00942
119 Cu    0.00489    0.00330   -0.00627
120 Cu   -0.00702   -0.01629    0.01612
121 Cu   -0.00220   -0.00715    0.00895
122 H     0.24954   -0.32712    0.09209
123 H    -0.00677    0.00437    0.00022
124 H     0.02101    0.03201   -0.07291
125 H     0.16525   -0.10152    0.08053
126 H     0.09736    0.00814   -0.06775
127 H    -0.20116    0.05895    0.03123
128 H    -0.21419   -0.36366   -0.16046
129 H     0.20660   -0.31642    0.15783
130 H     0.28779   -0.76737   -0.01045
131 H    -0.04131    0.02307   -0.07483
132 H    -0.13839   -0.00028    0.02534
133 H    -0.02335   -0.03562    0.01120
134 H     0.04554    0.01062   -0.08758
135 H     0.04625    0.04278    0.06831
136 H     0.01261    0.13850   -0.30426
137 H     0.00894    0.06403    0.01022
138 H     0.00303   -0.00113   -0.00544
139 O    -0.06482    0.01197    0.08058
140 O    -0.23919    0.08338    0.03164
141 O    -0.09233   -0.03157    0.31558
142 O    -0.04480    0.77978    0.05156
143 O     0.07058   -0.12595    0.05770
144 O     0.08052    0.00916    0.09014
145 O    -0.11011    1.01037   -0.02734
146 O     0.02136   -0.18303   -0.04160

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|    H  HO       H H    H OH        H |  
 |   H|O     OH    H    H O      HO   H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.138083    1.484217   14.205867    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442126    3.692852   14.174686    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740529    1.483210   14.200426    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008407    3.697680   14.173892    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276233    4.439677   16.314580    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992766    2.205191   16.323664    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695046    4.445183   16.242626    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430147    2.205071   16.272037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728914    5.931819   14.188730    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013291    8.152176   14.184913    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291784    5.907732   14.205024    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578727    8.155302   14.174080    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574941    6.659287   16.242003    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287923    8.859354   16.275327    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001337    6.657990   16.289636    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298992    1.469999   14.191950    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585929    3.698385   14.197280    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162192    4.447549   16.231319    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578004    2.201693   16.367583    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157449    5.930010   14.175549    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440118    8.149325   14.172935    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715865    8.885308   16.247626    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431934    6.670959   16.282177    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143643    8.880132   16.247666    ( 0.0000,  0.0000,  0.0000)
  48 H      0.440126    1.716010   19.838292    ( 0.0000,  0.0000,  0.0000)
  49 H      6.255266    2.964897   17.213841    ( 0.0000,  0.0000,  0.0000)
  50 H      6.725824    2.457114   20.046592    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001348    4.616967   19.665369    ( 0.0000,  0.0000,  0.0000)
  52 H      4.162122    4.592438   18.591151    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753238    3.797300   19.696646    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362519    4.719427   18.549218    ( 0.0000,  0.0000,  0.0000)
  55 H      4.746243    1.546086   20.271456    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696253    3.119254   20.290892    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373319    6.002915   19.680271    ( 0.0000,  0.0000,  0.0000)
  58 H      7.324105    6.918377   18.639448    ( 0.0000,  0.0000,  0.0000)
  59 H      6.609013    6.874839   20.044663    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031554    8.970897   19.632589    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207809    8.969028   18.576876    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818601    8.266456   19.716656    ( 0.0000,  0.0000,  0.0000)
  63 H      1.299228    9.231827   18.579546    ( 0.0000,  0.0000,  0.0000)
  64 H      4.722796    5.977560   20.171824    ( 0.0000,  0.0000,  0.0000)
  65 H      4.705404    7.587192   20.170176    ( 0.0000,  0.0000,  0.0000)
  66 O      7.636261    2.519876   19.565666    ( 0.0000,  0.0000,  0.0000)
  67 O      4.010791    4.564745   19.564540    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344331    0.212971   19.569767    ( 0.0000,  0.0000,  0.0000)
  69 O      5.206372    2.342077   20.660126    ( 0.0000,  0.0000,  0.0000)
  70 O      7.556435    6.961121   19.607036    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041162    9.006832   19.548975    ( 0.0000,  0.0000,  0.0000)
  72 O      1.300752    4.699823   19.547683    ( 0.0000,  0.0000,  0.0000)
  73 O      5.197112    6.784934   20.516008    ( 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     8.848694    1.485220   14.206647    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147406    3.696491   14.188648    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452081    1.482297   14.197851    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722545    3.696925   14.172885    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.994206    4.442191   16.322261    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704120    2.203490   16.324350    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.418873    4.445631   16.234820    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145577    2.199966   16.268315    ( 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    11.441277    5.932155   14.188988    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725860    8.152199   14.182843    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005036    5.908454   14.203296    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289493    8.153974   14.174542    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289907    6.654591   16.255359    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.000648    8.856229   16.280199    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.717291    6.658804   16.291513    ( 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    14.010003    1.469128   14.192800    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290374    3.695687   14.182879    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876887    4.448637   16.300497    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290987    2.205233   16.359520    ( 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     8.870191    5.922232   14.191145    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152772    8.150745   14.171108    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.432457    8.885409   16.251669    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.151205    6.678328   16.274964    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857306    8.880985   16.242350    ( 0.0000,  0.0000,  0.0000)
 122 H      8.136868    1.710884   19.852574    ( 0.0000,  0.0000,  0.0000)
 123 H     13.966467    2.962825   17.213710    ( 0.0000,  0.0000,  0.0000)
 124 H     14.448903    2.479488   20.043204    ( 0.0000,  0.0000,  0.0000)
 125 H     10.638842    4.676661   19.645824    ( 0.0000,  0.0000,  0.0000)
 126 H     11.876971    4.606886   18.611059    ( 0.0000,  0.0000,  0.0000)
 127 H      8.525420    3.834875   19.668106    ( 0.0000,  0.0000,  0.0000)
 128 H     12.455338    1.544345   20.274672    ( 0.0000,  0.0000,  0.0000)
 129 H     12.396646    3.127062   20.293786    ( 0.0000,  0.0000,  0.0000)
 130 H      8.515595    5.475445   19.678243    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075465    6.908610   18.581988    ( 0.0000,  0.0000,  0.0000)
 132 H     13.814306    6.780512   20.159275    ( 0.0000,  0.0000,  0.0000)
 133 H     10.726450    8.941012   19.645436    ( 0.0000,  0.0000,  0.0000)
 134 H     11.929519    8.956600   18.590558    ( 0.0000,  0.0000,  0.0000)
 135 H      8.527005    8.264312   19.709516    ( 0.0000,  0.0000,  0.0000)
 136 H      9.012136    9.247233   18.590872    ( 0.0000,  0.0000,  0.0000)
 137 H     12.335864    5.902465   20.103638    ( 0.0000,  0.0000,  0.0000)
 138 H     12.352063    7.639631   20.107226    ( 0.0000,  0.0000,  0.0000)
 139 O     15.375036    2.558010   19.603503    ( 0.0000,  0.0000,  0.0000)
 140 O     11.703289    4.657060   19.591218    ( 0.0000,  0.0000,  0.0000)
 141 O      9.126233    0.184566   19.567006    ( 0.0000,  0.0000,  0.0000)
 142 O     12.919147    2.344617   20.638545    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226424    6.869995   19.572805    ( 0.0000,  0.0000,  0.0000)
 144 O     11.758706    8.917486   19.574396    ( 0.0000,  0.0000,  0.0000)
 145 O      9.119344    4.673791   19.564987    ( 0.0000,  0.0000,  0.0000)
 146 O     12.821693    6.773888   20.490338    ( 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  12:54:20  -2.82   +inf  -537.254819    4             
iter:   2  12:55:17  -3.68  -2.70  -537.154327    3             
iter:   3  12:56:14  -4.35  -2.83  -537.109588    3             
iter:   4  12:57:11  -4.36  -3.00  -537.082653    3             
iter:   5  12:58:09  -4.39  -3.16  -537.069029    3             
iter:   6  12:59:06  -4.51  -3.25  -537.063560    2             
iter:   7  13:00:03  -5.30  -3.39  -537.060922    3             
iter:   8  13:01:00  -4.77  -3.56  -537.061047    3             
iter:   9  13:01:57  -5.64  -3.70  -537.059767    3             
iter:  10  13:02:54  -5.69  -3.86  -537.059309    2             
iter:  11  13:03:52  -6.12  -4.09  -537.059002    3             
iter:  12  13:04:49  -5.89  -4.17  -537.058871    2             
iter:  13  13:05:46  -6.42  -4.06  -537.058862    2             
iter:  14  13:06:43  -6.96  -4.42  -537.058813    2             
iter:  15  13:07:40  -7.02  -4.53  -537.058843    2             
iter:  16  13:08:38  -7.53  -4.70  -537.058807    2             

Converged after 16 iterations.

Dipole moment: (79.599579, -30.220220, -0.787132) |e|*Ang

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

Kinetic:       -1207.918408
Potential:     +905.353003
External:        +0.000000
XC:            -255.901687
Entropy (-ST):   -1.054891
Local:          +21.935731
--------------------------
Free energy:   -537.586252
Extrapolated:  -537.058807

Fermi level: -2.65886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79635    0.39909
  0   592     -2.71120    0.31398
  0   593     -2.66665    0.25973
  0   594     -2.61367    0.19445

  1   591     -2.79239    0.39586
  1   592     -2.73553    0.34140
  1   593     -2.71847    0.32238
  1   594     -2.66197    0.25389


No gap

Forces in eV/Ang:
  0 Cu   -0.00077    0.00027    0.03572
  1 Cu   -0.00477   -0.00050    0.04620
  2 Cu    0.00092   -0.00825    0.04056
  3 Cu    0.00738   -0.00138    0.02589
  4 Cu   -0.01931   -0.02470   -0.11298
  5 Cu   -0.00782    0.02827    0.04342
  6 Cu    0.01972   -0.01195   -0.02774
  7 Cu   -0.01561   -0.00191   -0.07132
  8 Cu   -0.00190    0.00103   -0.00609
  9 Cu   -0.00322   -0.00101   -0.01314
 10 Cu   -0.00110    0.00144   -0.01148
 11 Cu    0.00495   -0.00044   -0.01096
 12 Cu    0.00638    0.00486   -0.00229
 13 Cu   -0.00279    0.00175   -0.01696
 14 Cu   -0.00870    0.00080   -0.01889
 15 Cu   -0.00322   -0.00017   -0.00962
 16 Cu   -0.00002    0.00536    0.04660
 17 Cu    0.00881   -0.00067    0.03564
 18 Cu    0.00766    0.00206    0.03589
 19 Cu   -0.00481   -0.00378    0.03484
 20 Cu   -0.01516   -0.04429   -0.03005
 21 Cu    0.00015    0.02364   -0.08583
 22 Cu   -0.01072    0.00339   -0.04503
 23 Cu   -0.00406   -0.00044   -0.01362
 24 Cu    0.00058    0.00086   -0.01584
 25 Cu   -0.00221   -0.00289   -0.02493
 26 Cu    0.00178   -0.00598   -0.02073
 27 Cu   -0.00075   -0.00514    0.01417
 28 Cu   -0.00268   -0.00046   -0.01589
 29 Cu   -0.00613    0.00176   -0.00685
 30 Cu    0.00552    0.00280    0.04502
 31 Cu    0.00382   -0.00427    0.04764
 32 Cu    0.00949    0.01362   -0.08506
 33 Cu   -0.00324   -0.02102   -0.08567
 34 Cu    0.00561    0.01135   -0.00168
 35 Cu    0.00834    0.00344    0.02433
 36 Cu    0.00017   -0.00002   -0.00417
 37 Cu    0.00980   -0.00069    0.01702
 38 Cu   -0.00443    0.00893    0.03945
 39 Cu   -0.00387    0.00564    0.05191
 40 Cu   -0.01181   -0.00240   -0.10179
 41 Cu    0.00937   -0.00868   -0.07508
 42 Cu    0.00979    0.00609   -0.05638
 43 Cu   -0.00115   -0.00170   -0.01136
 44 Cu   -0.00276    0.00118   -0.01171
 45 Cu   -0.00688   -0.00184   -0.01729
 46 Cu   -0.00293   -0.00001   -0.00259
 47 Cu   -0.00052   -0.00051   -0.00944
 48 H    -0.00420    0.02273   -0.01493
 49 H    -0.01308    0.01313   -0.00308
 50 H     0.07151    0.01981   -0.13009
 51 H     0.06431   -0.06727    0.01580
 52 H     0.06022   -0.04125   -0.36276
 53 H    -0.00939    0.06297   -0.00760
 54 H    -0.01582    0.01042   -0.00293
 55 H     0.02656   -0.05158    0.01483
 56 H     0.07275    0.00502    0.04231
 57 H    -0.02658    0.03518    0.00343
 58 H     0.10764    0.05417    0.04044
 59 H    -0.33387    0.03445    0.21703
 60 H     0.01151    0.08833    0.01369
 61 H     0.06314    0.04115   -0.33274
 62 H    -0.03224   -0.00763    0.00035
 63 H    -0.05108    0.00138   -0.08735
 64 H    -0.13750   -0.19399   -0.05499
 65 H    -0.07388    0.04767    0.00506
 66 O    -0.15570    0.05015    0.12439
 67 O    -0.12520    0.00075    0.38585
 68 O     0.00888   -0.02354    0.11371
 69 O    -0.00728    0.05607    0.00894
 70 O     0.32018   -0.07543   -0.37972
 71 O    -0.07417    0.00798    0.35246
 72 O    -0.02021   -0.10270    0.02082
 73 O     0.32167    0.12172    0.42531
 74 Cu   -0.00003    0.00002    0.04026
 75 Cu   -0.00500   -0.00285    0.04660
 76 Cu   -0.00042   -0.00344    0.03853
 77 Cu    0.00138   -0.00581    0.02268
 78 Cu   -0.03827   -0.01046   -0.08133
 79 Cu   -0.01007    0.03153    0.03974
 80 Cu    0.00343   -0.02578   -0.06774
 81 Cu   -0.01254   -0.00152   -0.07784
 82 Cu   -0.00371    0.00449   -0.00931
 83 Cu   -0.00866    0.00411    0.00750
 84 Cu   -0.00261    0.00775   -0.00972
 85 Cu   -0.00325   -0.00096   -0.01043
 86 Cu    0.00452   -0.00199   -0.00918
 87 Cu    0.00386   -0.00027   -0.00936
 88 Cu    0.00240    0.00215    0.00150
 89 Cu    0.00232    0.00351   -0.00184
 90 Cu   -0.00035    0.00419    0.04848
 91 Cu    0.01092   -0.00058    0.03766
 92 Cu    0.00545    0.00545    0.03667
 93 Cu   -0.00649   -0.00098    0.03565
 94 Cu   -0.01323   -0.04355   -0.04000
 95 Cu   -0.00365    0.02163   -0.08660
 96 Cu   -0.02143    0.00622   -0.08333
 97 Cu    0.00440    0.00104   -0.02109
 98 Cu    0.00208   -0.00037   -0.00827
 99 Cu   -0.00042   -0.00419   -0.00904
100 Cu   -0.00068   -0.00090   -0.01000
101 Cu    0.00034    0.00025   -0.00825
102 Cu    0.00145    0.00204   -0.00943
103 Cu    0.00707    0.00205   -0.00947
104 Cu   -0.00062    0.00123    0.04155
105 Cu    0.00027    0.00008    0.05066
106 Cu    0.00805    0.01349   -0.08623
107 Cu   -0.00056   -0.00951   -0.05594
108 Cu    0.00315    0.00008   -0.00302
109 Cu   -0.00014   -0.00250   -0.00572
110 Cu    0.01142    0.00801    0.03913
111 Cu   -0.00009   -0.00138    0.00197
112 Cu   -0.00403    0.00747    0.03886
113 Cu   -0.00213    0.00465    0.05029
114 Cu   -0.01254   -0.02888   -0.06990
115 Cu    0.00728   -0.01130   -0.07662
116 Cu   -0.00174    0.00235   -0.02796
117 Cu    0.00088   -0.01328    0.00416
118 Cu   -0.00216   -0.00223   -0.01437
119 Cu    0.00858    0.00356   -0.01214
120 Cu    0.00323   -0.00391   -0.00832
121 Cu    0.00137   -0.00017   -0.01356
122 H     0.04703   -0.06014    0.02081
123 H    -0.00573    0.00381    0.00003
124 H     0.01825    0.02131   -0.05046
125 H     0.08753    0.01237   -0.00124
126 H     0.03220    0.00676    0.01874
127 H     0.10895    0.11579   -0.04203
128 H    -0.05906   -0.09411   -0.03353
129 H     0.04514   -0.08188    0.06394
130 H     0.21657   -0.10444    0.03968
131 H    -0.01731    0.00550   -0.02266
132 H    -0.06633   -0.01328    0.01493
133 H    -0.02907   -0.02853    0.00060
134 H     0.01236    0.00715   -0.00960
135 H    -0.02944   -0.02968    0.04563
136 H     0.01217    0.07570   -0.08540
137 H    -0.01428    0.00777    0.00476
138 H     0.00293   -0.03256    0.01659
139 O    -0.02637   -0.01112    0.04960
140 O    -0.18914    0.07097   -0.00615
141 O     0.05186    0.07694    0.10275
142 O    -0.02344    0.22702    0.01701
143 O     0.03510   -0.07246    0.03307
144 O     0.05384    0.01051    0.03357
145 O    -0.02158    0.09353   -0.00349
146 O    -0.02022   -0.06143   -0.01735

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.136933    1.484905   14.205041    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440812    3.692443   14.171781    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740550    1.484270   14.198630    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008631    3.697064   14.169458    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.274321    4.438473   16.307778    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992451    2.205875   16.318447    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.692128    4.444548   16.236229    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428319    2.205362   16.267670    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727606    5.931734   14.185378    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012722    8.152281   14.181440    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289625    5.906069   14.199664    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578912    8.155392   14.168176    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572411    6.660284   16.233098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285990    8.862055   16.267218    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998324    6.658197   16.284511    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300467    1.473296   14.190581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592155    3.700354   14.210452    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160596    4.446842   16.227808    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579226    2.199279   16.379589    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157201    5.929580   14.172939    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438944    8.149230   14.169230    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713502    8.885227   16.240267    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430310    6.670952   16.278605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142181    8.880255   16.242819    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436497    1.718875   19.838339    ( 0.0000,  0.0000,  0.0000)
  49 H      6.252273    2.969292   17.213750    ( 0.0000,  0.0000,  0.0000)
  50 H      6.716786    2.438252   20.028935    ( 0.0000,  0.0000,  0.0000)
  51 H      2.998304    4.587040   19.657012    ( 0.0000,  0.0000,  0.0000)
  52 H      4.153027    4.573838   18.558424    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738156    3.806696   19.695054    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358504    4.718318   18.551333    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751436    1.553140   20.277348    ( 0.0000,  0.0000,  0.0000)
  56 H      4.706255    3.112112   20.298941    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369518    6.001968   19.678205    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351780    6.933602   18.617398    ( 0.0000,  0.0000,  0.0000)
  59 H      6.544896    6.886973   20.061549    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023259    9.011260   19.621124    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200214    8.988468   18.544236    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801896    8.260469   19.717666    ( 0.0000,  0.0000,  0.0000)
  63 H      1.285953    9.228541   18.578555    ( 0.0000,  0.0000,  0.0000)
  64 H      4.766496    5.923958   20.215321    ( 0.0000,  0.0000,  0.0000)
  65 H      4.742585    7.628974   20.219459    ( 0.0000,  0.0000,  0.0000)
  66 O      7.608025    2.505447   19.554524    ( 0.0000,  0.0000,  0.0000)
  67 O      4.010460    4.543010   19.591379    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332253    0.209402   19.582061    ( 0.0000,  0.0000,  0.0000)
  69 O      5.214816    2.346126   20.676676    ( 0.0000,  0.0000,  0.0000)
  70 O      7.550758    6.990410   19.588464    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043308    9.034097   19.572974    ( 0.0000,  0.0000,  0.0000)
  72 O      1.288387    4.692344   19.552162    ( 0.0000,  0.0000,  0.0000)
  73 O      5.258122    6.790897   20.572960    ( 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     8.846674    1.487676   14.204978    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.140631    3.699490   14.198721    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452502    1.484015   14.194487    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723299    3.695656   14.167899    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996952    4.441164   16.318735    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706420    2.203223   16.320326    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.424874    4.445367   16.225669    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.147141    2.198336   16.263011    ( 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    11.442662    5.932475   14.184060    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726971    8.152265   14.179935    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005042    5.907439   14.200872    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289257    8.153961   14.171626    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289465    6.654266   16.249645    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.001761    8.857044   16.275869    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720518    6.659599   16.286969    ( 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    14.011260    1.469391   14.191949    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290397    3.694616   14.181288    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880278    4.450083   16.344860    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291138    2.205065   16.363297    ( 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     8.871232    5.913539   14.201493    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152831    8.151125   14.165554    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.436032    8.886331   16.245821    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155473    6.681584   16.265562    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858135    8.882034   16.233068    ( 0.0000,  0.0000,  0.0000)
 122 H      8.127741    1.708769   19.864593    ( 0.0000,  0.0000,  0.0000)
 123 H     13.964841    2.963962   17.213786    ( 0.0000,  0.0000,  0.0000)
 124 H     14.449951    2.480688   20.033634    ( 0.0000,  0.0000,  0.0000)
 125 H     10.610173    4.701581   19.623123    ( 0.0000,  0.0000,  0.0000)
 126 H     11.872143    4.607590   18.624018    ( 0.0000,  0.0000,  0.0000)
 127 H      8.583601    3.826923   19.644001    ( 0.0000,  0.0000,  0.0000)
 128 H     12.450154    1.540566   20.278516    ( 0.0000,  0.0000,  0.0000)
 129 H     12.392161    3.125434   20.306056    ( 0.0000,  0.0000,  0.0000)
 130 H      8.624093    5.503022   19.689849    ( 0.0000,  0.0000,  0.0000)
 131 H     15.074611    6.905836   18.582793    ( 0.0000,  0.0000,  0.0000)
 132 H     13.804375    6.774503   20.163779    ( 0.0000,  0.0000,  0.0000)
 133 H     10.717289    8.934979   19.642074    ( 0.0000,  0.0000,  0.0000)
 134 H     11.927944    8.958949   18.597081    ( 0.0000,  0.0000,  0.0000)
 135 H      8.520570    8.267282   19.712850    ( 0.0000,  0.0000,  0.0000)
 136 H      9.012033    9.266648   18.596300    ( 0.0000,  0.0000,  0.0000)
 137 H     12.322317    5.890334   20.103809    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348071    7.631486   20.113759    ( 0.0000,  0.0000,  0.0000)
 139 O     15.372442    2.556488   19.603129    ( 0.0000,  0.0000,  0.0000)
 140 O     11.664530    4.676596   19.598724    ( 0.0000,  0.0000,  0.0000)
 141 O      9.160415    0.180592   19.578066    ( 0.0000,  0.0000,  0.0000)
 142 O     12.921393    2.364975   20.634576    ( 0.0000,  0.0000,  0.0000)
 143 O     15.229657    6.862243   19.578659    ( 0.0000,  0.0000,  0.0000)
 144 O     11.759903    8.920545   19.582729    ( 0.0000,  0.0000,  0.0000)
 145 O      9.158275    4.657696   19.569429    ( 0.0000,  0.0000,  0.0000)
 146 O     12.814144    6.764142   20.489768    ( 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  13:10:13  -2.09   +inf  -539.628999    36            
iter:   2  13:11:10  -2.46  -2.16  -538.405046    4             
iter:   3  13:12:07  -3.15  -2.27  -537.309922    4             
iter:   4  13:13:05  -3.39  -2.61  -537.040808    4             
iter:   5  13:14:02  -3.65  -2.83  -536.943078    3             
iter:   6  13:14:59  -3.81  -2.89  -536.914268    3             
iter:   7  13:15:56  -4.49  -2.97  -536.888257    3             
iter:   8  13:16:53  -4.04  -3.14  -536.876942    3             
iter:   9  13:17:50  -4.81  -3.37  -536.873795    3             
iter:  10  13:18:48  -4.73  -3.38  -536.870448    3             
iter:  11  13:19:45  -5.86  -3.62  -536.869162    2             
iter:  12  13:20:42  -5.24  -3.70  -536.869562    3             
iter:  13  13:21:39  -5.56  -3.71  -536.868752    2             
iter:  14  13:22:36  -5.95  -3.97  -536.868446    3             
iter:  15  13:23:33  -6.25  -4.09  -536.868259    2             
iter:  16  13:24:30  -6.35  -4.25  -536.868264    2             
iter:  17  13:25:28  -6.88  -4.42  -536.868257    2             
iter:  18  13:26:25  -7.51  -4.62  -536.868241    2             

Converged after 18 iterations.

Dipole moment: (79.736808, -32.894911, -0.823529) |e|*Ang

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

Kinetic:       -1215.780442
Potential:     +911.191458
External:        +0.000000
XC:            -253.679182
Entropy (-ST):   -1.054400
Local:          +21.927125
--------------------------
Free energy:   -537.395442
Extrapolated:  -536.868241

Fermi level: -2.67205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.81082    0.40011
  0   592     -2.72443    0.31402
  0   593     -2.67962    0.25946
  0   594     -2.62700    0.19462

  1   591     -2.80546    0.39576
  1   592     -2.74915    0.34187
  1   593     -2.73092    0.32153
  1   594     -2.67406    0.25251


No gap

Forces in eV/Ang:
  0 Cu   -0.00047    0.00018    0.03812
  1 Cu   -0.00491   -0.00017    0.04941
  2 Cu    0.00159   -0.00873    0.04265
  3 Cu    0.00845   -0.00128    0.02831
  4 Cu   -0.02034   -0.02594   -0.12670
  5 Cu   -0.00829    0.03098    0.03634
  6 Cu    0.03536   -0.00559   -0.01874
  7 Cu   -0.01349    0.00191   -0.07724
  8 Cu    0.00116   -0.00193   -0.01241
  9 Cu   -0.00106   -0.00082   -0.01710
 10 Cu   -0.00318   -0.00114   -0.02358
 11 Cu    0.00729    0.00347   -0.00513
 12 Cu    0.00324    0.01433    0.02366
 13 Cu   -0.00579    0.00315    0.01039
 14 Cu    0.01107    0.00893    0.03040
 15 Cu    0.00533   -0.00292    0.01004
 16 Cu   -0.00022    0.00486    0.04943
 17 Cu    0.00807   -0.00033    0.03735
 18 Cu    0.00807    0.00141    0.03757
 19 Cu   -0.00528   -0.00331    0.03501
 20 Cu   -0.01709   -0.04545   -0.04902
 21 Cu   -0.00299    0.02289   -0.10464
 22 Cu   -0.00156   -0.00433   -0.02629
 23 Cu   -0.00366    0.00004   -0.01021
 24 Cu    0.00442    0.00165   -0.01370
 25 Cu    0.00707    0.00617   -0.00895
 26 Cu    0.00239   -0.01559   -0.00254
 27 Cu    0.00502   -0.00981    0.02917
 28 Cu   -0.00540   -0.01192    0.00004
 29 Cu   -0.00608   -0.00067   -0.02596
 30 Cu    0.00546    0.00247    0.04608
 31 Cu    0.00325   -0.00436    0.05113
 32 Cu    0.00850    0.01728   -0.09603
 33 Cu   -0.00450   -0.02341   -0.09636
 34 Cu    0.00615    0.00767   -0.00037
 35 Cu   -0.01580   -0.00280   -0.00369
 36 Cu    0.00962    0.00675    0.01313
 37 Cu    0.01006    0.01151    0.00933
 38 Cu   -0.00376    0.00890    0.04213
 39 Cu   -0.00342    0.00640    0.05376
 40 Cu   -0.01334   -0.00367   -0.11582
 41 Cu    0.00900   -0.00765   -0.09091
 42 Cu    0.00847    0.00463   -0.06970
 43 Cu   -0.00266   -0.00264   -0.00933
 44 Cu   -0.00179    0.00222   -0.00676
 45 Cu    0.00811   -0.00063    0.03583
 46 Cu    0.00015   -0.00191   -0.00256
 47 Cu    0.00619   -0.00230    0.01903
 48 H     0.05622   -0.10986    0.03101
 49 H    -0.01647    0.00570   -0.01312
 50 H    -0.48044    0.05134    0.21493
 51 H     0.00430   -0.01151    0.22401
 52 H    -0.09341   -0.07939    1.60079
 53 H    -0.10706   -0.20299    0.02826
 54 H    -0.04515   -0.00834    0.11914
 55 H     0.09247    0.00001    0.10364
 56 H    -0.02746    0.22792   -0.00024
 57 H     0.11752   -0.17798    0.06617
 58 H    -0.01382    0.04012    0.02723
 59 H     0.36586    0.06513   -0.22683
 60 H     0.21155    0.00630    0.21202
 61 H    -0.09510    0.10749    1.51998
 62 H     0.04663    0.03293    0.04290
 63 H    -0.03122   -0.03280    0.39842
 64 H     0.56252    1.39823    0.44163
 65 H     0.42396   -1.08517    0.33287
 66 O     0.77257   -0.09827   -0.12290
 67 O     0.17686    0.27345   -1.78354
 68 O    -0.02988    0.01033   -0.49972
 69 O    -0.01021   -0.27370   -0.00359
 70 O    -0.20709   -0.27641    0.21440
 71 O    -0.05087   -0.22981   -1.68322
 72 O     0.25284    0.18427   -0.20894
 73 O    -0.92547   -0.33309   -0.44719
 74 Cu   -0.00040    0.00043    0.04100
 75 Cu   -0.00520   -0.00329    0.04807
 76 Cu   -0.00090   -0.00349    0.04035
 77 Cu    0.00080   -0.00627    0.02525
 78 Cu   -0.05276   -0.00399   -0.07482
 79 Cu   -0.01269    0.03529    0.03007
 80 Cu    0.00605   -0.02855   -0.07699
 81 Cu   -0.01108    0.00059   -0.08443
 82 Cu    0.00515   -0.00606   -0.01182
 83 Cu    0.02186   -0.00696   -0.02855
 84 Cu   -0.00867    0.00649   -0.00436
 85 Cu   -0.01118    0.00489    0.00283
 86 Cu   -0.00086    0.00048   -0.00631
 87 Cu   -0.00043    0.00192   -0.00667
 88 Cu   -0.01617    0.01045    0.04732
 89 Cu   -0.00322    0.01194    0.03012
 90 Cu   -0.00035    0.00437    0.05000
 91 Cu    0.01168   -0.00020    0.03913
 92 Cu    0.00507    0.00579    0.03886
 93 Cu   -0.00628   -0.00097    0.03677
 94 Cu   -0.01258   -0.04499   -0.05043
 95 Cu   -0.00104    0.02177   -0.10211
 96 Cu   -0.02078    0.00444   -0.09154
 97 Cu    0.00445   -0.00100   -0.01430
 98 Cu   -0.00151    0.00169   -0.00437
 99 Cu   -0.00012   -0.00533   -0.00882
100 Cu   -0.00067   -0.00296   -0.00958
101 Cu    0.00555    0.00369    0.01630
102 Cu    0.00371   -0.00077    0.00212
103 Cu    0.00059    0.00102   -0.00693
104 Cu   -0.00058    0.00123    0.04409
105 Cu    0.00072   -0.00017    0.05305
106 Cu    0.00920    0.01512   -0.09296
107 Cu   -0.00279    0.00041   -0.03585
108 Cu   -0.00155   -0.00104   -0.00496
109 Cu   -0.00156   -0.00046   -0.00491
110 Cu    0.01321    0.00730   -0.08256
111 Cu   -0.00106   -0.00384   -0.00183
112 Cu   -0.00447    0.00731    0.04273
113 Cu   -0.00249    0.00467    0.05219
114 Cu   -0.01311   -0.04593   -0.06663
115 Cu    0.00971   -0.00991   -0.09275
116 Cu   -0.01089   -0.00346   -0.01364
117 Cu   -0.00431    0.01842   -0.03004
118 Cu   -0.00279   -0.00457    0.00069
119 Cu   -0.00013    0.00178   -0.00544
120 Cu   -0.00358   -0.01706    0.01923
121 Cu   -0.00066   -0.00380    0.01891
122 H    -0.10936    0.14670   -0.08844
123 H    -0.00542    0.00453   -0.00027
124 H    -0.17099    0.01108    0.04444
125 H    -0.33642   -0.11035    0.08235
126 H     0.00404    0.02387    0.14783
127 H    -0.52323   -0.07072    0.11027
128 H     0.26992    0.51762    0.21547
129 H    -0.36872    0.49562   -0.18222
130 H    -0.27697   -0.29765    0.02342
131 H     0.01319   -0.00528    0.19714
132 H    -0.04444   -0.03566    0.01201
133 H     0.08082   -0.01657    0.04509
134 H     0.05195    0.00558    0.06906
135 H     0.16493    0.11195   -0.00923
136 H     0.14065   -0.00506    0.44467
137 H    -0.06803   -0.01740   -0.02274
138 H    -0.01530    0.01660   -0.01548
139 O     0.08298    0.10663   -0.11074
140 O     0.55209    0.05307   -0.22940
141 O    -0.34898   -0.00277   -0.44797
142 O    -0.00591   -1.03886    0.01342
143 O    -0.20157    0.18401   -0.28463
144 O    -0.02275    0.03467   -0.08734
145 O     0.50310    0.68035   -0.16840
146 O     0.03931   -0.05960    0.03175

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|    H  HO       H H    H OH        H |  
 |   H|O     OH    H    H O      HO   H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137816    1.484377   14.205675    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441821    3.692757   14.174011    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740534    1.483456   14.200009    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008459    3.697537   14.172863    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.275789    4.439397   16.313001    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992693    2.205349   16.322453    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694369    4.445035   16.241141    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429723    2.205138   16.271024    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728611    5.931799   14.187952    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013159    8.152200   14.184107    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291283    5.907346   14.203780    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578770    8.155323   14.172710    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574354    6.659519   16.239937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287475    8.859981   16.273445    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000637    6.658038   16.288446    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299334    1.470764   14.191633    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587374    3.698842   14.200337    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161822    4.447385   16.230504    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578287    2.201133   16.370369    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157391    5.929910   14.174943    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439845    8.149303   14.172075    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715316    8.885290   16.245918    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431557    6.670957   16.281348    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143303    8.880161   16.246541    ( 0.0000,  0.0000,  0.0000)
  48 H      0.439284    1.716675   19.838303    ( 0.0000,  0.0000,  0.0000)
  49 H      6.254571    2.965917   17.213820    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723727    2.452736   20.042494    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000642    4.610021   19.663429    ( 0.0000,  0.0000,  0.0000)
  52 H      4.160011    4.588121   18.583555    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749737    3.799481   19.696276    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361587    4.719169   18.549709    ( 0.0000,  0.0000,  0.0000)
  55 H      4.747448    1.547723   20.272823    ( 0.0000,  0.0000,  0.0000)
  56 H      4.698574    3.117597   20.292760    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372437    6.002695   19.679792    ( 0.0000,  0.0000,  0.0000)
  58 H      7.330528    6.921910   18.634330    ( 0.0000,  0.0000,  0.0000)
  59 H      6.594132    6.877655   20.048582    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029629    8.980264   19.629928    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206046    8.973539   18.569300    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814724    8.265066   19.716890    ( 0.0000,  0.0000,  0.0000)
  63 H      1.296147    9.231065   18.579316    ( 0.0000,  0.0000,  0.0000)
  64 H      4.732938    5.965120   20.181919    ( 0.0000,  0.0000,  0.0000)
  65 H      4.714033    7.596889   20.181614    ( 0.0000,  0.0000,  0.0000)
  66 O      7.629708    2.516527   19.563080    ( 0.0000,  0.0000,  0.0000)
  67 O      4.010714    4.559701   19.570769    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341528    0.212142   19.572620    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208332    2.343017   20.663967    ( 0.0000,  0.0000,  0.0000)
  70 O      7.555118    6.967918   19.602726    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041660    9.013159   19.554545    ( 0.0000,  0.0000,  0.0000)
  72 O      1.297883    4.698087   19.548722    ( 0.0000,  0.0000,  0.0000)
  73 O      5.211271    6.786318   20.529226    ( 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     8.848225    1.485790   14.206260    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145834    3.697187   14.190986    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452179    1.482696   14.197071    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722720    3.696630   14.171727    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.994843    4.441953   16.321442    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704654    2.203428   16.323416    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420266    4.445570   16.232696    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145940    2.199588   16.267084    ( 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    11.441598    5.932229   14.187844    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726118    8.152214   14.182168    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005037    5.908218   14.202733    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289438    8.153971   14.173865    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289805    6.654516   16.254033    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.000907    8.856418   16.279194    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.718040    6.658988   16.290458    ( 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    14.010295    1.469189   14.192602    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290379    3.695438   14.182510    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877674    4.448973   16.310793    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291022    2.205194   16.360397    ( 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     8.870432    5.920214   14.193546    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152785    8.150833   14.169819    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.433287    8.885623   16.250312    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152196    6.679084   16.272782    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857498    8.881228   16.240196    ( 0.0000,  0.0000,  0.0000)
 122 H      8.134750    1.710393   19.855363    ( 0.0000,  0.0000,  0.0000)
 123 H     13.966090    2.963089   17.213728    ( 0.0000,  0.0000,  0.0000)
 124 H     14.449146    2.479766   20.040983    ( 0.0000,  0.0000,  0.0000)
 125 H     10.632188    4.682445   19.640555    ( 0.0000,  0.0000,  0.0000)
 126 H     11.875851    4.607050   18.614067    ( 0.0000,  0.0000,  0.0000)
 127 H      8.538923    3.833030   19.662511    ( 0.0000,  0.0000,  0.0000)
 128 H     12.454135    1.543468   20.275565    ( 0.0000,  0.0000,  0.0000)
 129 H     12.395605    3.126684   20.296634    ( 0.0000,  0.0000,  0.0000)
 130 H      8.540775    5.481845   19.680937    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075267    6.907966   18.582175    ( 0.0000,  0.0000,  0.0000)
 132 H     13.812001    6.779117   20.160320    ( 0.0000,  0.0000,  0.0000)
 133 H     10.724324    8.939612   19.644656    ( 0.0000,  0.0000,  0.0000)
 134 H     11.929154    8.957145   18.592072    ( 0.0000,  0.0000,  0.0000)
 135 H      8.525512    8.265001   19.710290    ( 0.0000,  0.0000,  0.0000)
 136 H      9.012112    9.251739   18.592132    ( 0.0000,  0.0000,  0.0000)
 137 H     12.332720    5.899649   20.103677    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351137    7.637740   20.108742    ( 0.0000,  0.0000,  0.0000)
 139 O     15.374434    2.557657   19.603416    ( 0.0000,  0.0000,  0.0000)
 140 O     11.694293    4.661594   19.592960    ( 0.0000,  0.0000,  0.0000)
 141 O      9.134166    0.183643   19.569573    ( 0.0000,  0.0000,  0.0000)
 142 O     12.919669    2.349342   20.637623    ( 0.0000,  0.0000,  0.0000)
 143 O     15.227175    6.868195   19.574164    ( 0.0000,  0.0000,  0.0000)
 144 O     11.758984    8.918195   19.576330    ( 0.0000,  0.0000,  0.0000)
 145 O      9.128379    4.670055   19.566018    ( 0.0000,  0.0000,  0.0000)
 146 O     12.819941    6.771626   20.490206    ( 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  13:28:00  -2.39   +inf  -538.991297    4             
iter:   2  13:28:57  -2.60  -2.23  -538.185103    4             
iter:   3  13:29:54  -3.29  -2.35  -537.352346    3             
iter:   4  13:30:52  -3.71  -2.72  -537.186924    4             
iter:   5  13:31:49  -3.80  -2.97  -537.127920    4             
iter:   6  13:32:46  -4.05  -2.96  -537.108340    3             
iter:   7  13:33:43  -4.64  -3.03  -537.091352    3             
iter:   8  13:34:40  -4.30  -3.25  -537.084675    3             
iter:   9  13:35:37  -5.04  -3.54  -537.086184    2             
iter:  10  13:36:34  -5.04  -3.43  -537.080671    3             
iter:  11  13:37:32  -5.73  -3.77  -537.080288    2             
iter:  12  13:38:29  -5.60  -3.86  -537.079829    2             
iter:  13  13:39:26  -5.95  -3.86  -537.079966    2             
iter:  14  13:40:23  -6.22  -4.09  -537.079859    2             
iter:  15  13:41:20  -6.67  -4.24  -537.079836    2             
iter:  16  13:42:17  -6.49  -4.33  -537.079908    2             
iter:  17  13:43:14  -7.24  -4.54  -537.079822    2             
iter:  18  13:44:11  -7.18  -4.74  -537.079790    2             
iter:  19  13:45:09  -8.18  -4.92  -537.079783    2             

Converged after 19 iterations.

Dipole moment: (79.633577, -30.904725, -0.795870) |e|*Ang

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

Kinetic:       -1210.118820
Potential:     +906.960888
External:        +0.000000
XC:            -255.337592
Entropy (-ST):   -1.054713
Local:          +21.943098
--------------------------
Free energy:   -537.607140
Extrapolated:  -537.079783

Fermi level: -2.66177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79961    0.39937
  0   592     -2.71413    0.31399
  0   593     -2.66950    0.25965
  0   594     -2.61658    0.19445

  1   591     -2.79530    0.39586
  1   592     -2.73853    0.34150
  1   593     -2.72120    0.32218
  1   594     -2.66468    0.25363


No gap

Forces in eV/Ang:
  0 Cu   -0.00055    0.00038    0.03649
  1 Cu   -0.00479   -0.00049    0.04708
  2 Cu    0.00115   -0.00829    0.04125
  3 Cu    0.00773   -0.00135    0.02636
  4 Cu   -0.01940   -0.02507   -0.11643
  5 Cu   -0.00789    0.02896    0.04144
  6 Cu    0.02331   -0.01094   -0.02615
  7 Cu   -0.01486   -0.00097   -0.07284
  8 Cu   -0.00025   -0.00014   -0.00613
  9 Cu   -0.00136   -0.00046   -0.01187
 10 Cu   -0.00120   -0.00024   -0.01277
 11 Cu    0.00502    0.00111   -0.00725
 12 Cu    0.00450    0.00567    0.00437
 13 Cu   -0.00434    0.00183   -0.00531
 14 Cu   -0.00252    0.00024   -0.00082
 15 Cu   -0.00079   -0.00063   -0.00012
 16 Cu   -0.00016    0.00509    0.04745
 17 Cu    0.00848   -0.00043    0.03616
 18 Cu    0.00785    0.00173    0.03650
 19 Cu   -0.00489   -0.00360    0.03480
 20 Cu   -0.01560   -0.04406   -0.03430
 21 Cu   -0.00081    0.02347   -0.09022
 22 Cu   -0.00886    0.00169   -0.04177
 23 Cu   -0.00289    0.00056   -0.01014
 24 Cu    0.00163   -0.00003   -0.01207
 25 Cu   -0.00159    0.00091   -0.01681
 26 Cu    0.00066   -0.00831   -0.01288
 27 Cu    0.00261   -0.00537    0.01215
 28 Cu   -0.00322   -0.00085   -0.00895
 29 Cu   -0.00506    0.00038   -0.00800
 30 Cu    0.00548    0.00284    0.04573
 31 Cu    0.00353   -0.00445    0.04913
 32 Cu    0.00971    0.01435   -0.08804
 33 Cu   -0.00369   -0.02176   -0.08878
 34 Cu    0.00503    0.00907    0.00114
 35 Cu    0.00145    0.00251    0.02194
 36 Cu    0.00117    0.00077   -0.00021
 37 Cu    0.01118    0.00105    0.01800
 38 Cu   -0.00416    0.00878    0.04029
 39 Cu   -0.00371    0.00590    0.05219
 40 Cu   -0.01229   -0.00253   -0.10509
 41 Cu    0.00947   -0.00835   -0.07842
 42 Cu    0.00970    0.00575   -0.05968
 43 Cu    0.00012   -0.00120   -0.00800
 44 Cu   -0.00105    0.00082   -0.00806
 45 Cu   -0.00175    0.00166    0.00202
 46 Cu   -0.00432   -0.00130   -0.00386
 47 Cu    0.00014    0.00043    0.00042
 48 H     0.00962   -0.00680   -0.00482
 49 H    -0.01460    0.01128   -0.00441
 50 H    -0.04945    0.02952   -0.05422
 51 H     0.04601   -0.05264    0.06582
 52 H     0.01005   -0.05023    0.16240
 53 H    -0.02837    0.00326    0.00028
 54 H    -0.02159    0.00616    0.02541
 55 H     0.04260   -0.03895    0.03506
 56 H     0.05050    0.05600    0.03285
 57 H     0.00643   -0.01153    0.01795
 58 H     0.07144    0.05005    0.03668
 59 H    -0.10249    0.04696    0.06842
 60 H     0.05343    0.06785    0.06006
 61 H     0.01229    0.05597    0.15807
 62 H    -0.01305    0.00103    0.00988
 63 H    -0.04554   -0.00708    0.02812
 64 H     0.05943    0.23622    0.08308
 65 H     0.05603   -0.24863    0.09042
 66 O     0.05360    0.01844    0.07037
 67 O    -0.03504    0.08326   -0.18519
 68 O     0.00684   -0.01775   -0.03346
 69 O    -0.01628   -0.02263   -0.00004
 70 O     0.12029   -0.12965   -0.20650
 71 O    -0.05063   -0.06230   -0.17727
 72 O     0.04924   -0.04084   -0.03596
 73 O    -0.06221   -0.00352    0.22404
 74 Cu   -0.00019    0.00012    0.04186
 75 Cu   -0.00498   -0.00302    0.04831
 76 Cu   -0.00071   -0.00336    0.04014
 77 Cu    0.00101   -0.00609    0.02443
 78 Cu   -0.04144   -0.00949   -0.07986
 79 Cu   -0.01028    0.03227    0.03751
 80 Cu    0.00337   -0.02665   -0.07028
 81 Cu   -0.01277   -0.00114   -0.07901
 82 Cu   -0.00227    0.00048   -0.00940
 83 Cu   -0.00187    0.00144    0.00084
 84 Cu   -0.00375    0.00644   -0.00993
 85 Cu   -0.00492   -0.00009   -0.00848
 86 Cu    0.00488   -0.00111   -0.00827
 87 Cu    0.00366    0.00058   -0.00797
 88 Cu   -0.00315    0.00490    0.01307
 89 Cu   -0.00135    0.00557    0.00996
 90 Cu   -0.00027    0.00419    0.04975
 91 Cu    0.01123   -0.00037    0.03857
 92 Cu    0.00536    0.00553    0.03825
 93 Cu   -0.00645   -0.00087    0.03706
 94 Cu   -0.01389   -0.04366   -0.04253
 95 Cu   -0.00325    0.02170   -0.09034
 96 Cu   -0.02187    0.00579   -0.08583
 97 Cu    0.00459    0.00153   -0.01920
 98 Cu    0.00070    0.00060   -0.00803
 99 Cu   -0.00025   -0.00398   -0.00869
100 Cu    0.00005   -0.00132   -0.00883
101 Cu    0.00087    0.00043   -0.00281
102 Cu    0.00330    0.00111   -0.00570
103 Cu    0.00565    0.00121   -0.00901
104 Cu   -0.00056    0.00128    0.04327
105 Cu    0.00058   -0.00001    0.05176
106 Cu    0.00772    0.01389   -0.08825
107 Cu   -0.00056   -0.00830   -0.05272
108 Cu    0.00175   -0.00059   -0.00384
109 Cu   -0.00008   -0.00201   -0.00440
110 Cu    0.01239    0.00703    0.01068
111 Cu    0.00037   -0.00168    0.00307
112 Cu   -0.00432    0.00730    0.04029
113 Cu   -0.00232    0.00482    0.05177
114 Cu   -0.01214   -0.03186   -0.06917
115 Cu    0.00804   -0.01034   -0.08000
116 Cu   -0.00281    0.00116   -0.02570
117 Cu   -0.00174   -0.00485    0.00058
118 Cu   -0.00286   -0.00227   -0.01087
119 Cu    0.00512    0.00233   -0.00799
120 Cu    0.00103   -0.00692   -0.00282
121 Cu    0.00045   -0.00028    0.00038
122 H     0.01252   -0.01384   -0.00353
123 H    -0.00548    0.00383    0.00007
124 H    -0.02415    0.01857   -0.02903
125 H    -0.01225   -0.01358    0.02037
126 H     0.02659    0.00990    0.04303
127 H    -0.03865    0.08206   -0.00471
128 H     0.02090    0.05379    0.02877
129 H    -0.04493    0.04619    0.00791
130 H     0.09000   -0.13768    0.03865
131 H    -0.00999    0.00364    0.02876
132 H    -0.06104   -0.01826    0.01375
133 H    -0.00048   -0.02585    0.01054
134 H     0.02146    0.00702    0.00763
135 H     0.01654    0.01179    0.03279
136 H     0.03731    0.05961    0.03570
137 H    -0.02606    0.00277   -0.00184
138 H    -0.00155   -0.02054    0.00857
139 O    -0.00060    0.01048    0.00930
140 O    -0.03209    0.06098   -0.05787
141 O    -0.04697    0.04941   -0.02213
142 O    -0.02928   -0.06805    0.00695
143 O    -0.01723   -0.01192   -0.04407
144 O     0.02907    0.01967    0.00715
145 O     0.08724    0.21028   -0.04728
146 O    -0.00808   -0.06265   -0.01183

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|    H  HO       H H    H OH        H |  
 |   H|O     OH    H    H O      HO   H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137508    1.484530   14.204865    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441364    3.692612   14.172134    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740421    1.483693   14.198317    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009005    3.697486   14.171058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.275754    4.439712   16.311751    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992162    2.205679   16.320654    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.693416    4.444936   16.239446    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429213    2.205152   16.269959    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727999    5.931829   14.186119    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013172    8.152228   14.182062    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290610    5.907024   14.200823    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578893    8.154539   14.170018    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573974    6.659190   16.238796    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286659    8.860538   16.270587    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999406    6.658122   16.286348    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300182    1.472464   14.191386    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589030    3.699555   14.205641    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161572    4.447300   16.229638    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579685    2.200645   16.375010    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157336    5.929688   14.173514    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439453    8.149364   14.170375    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714576    8.885397   16.244250    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430767    6.670830   16.280114    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142982    8.880218   16.245407    ( 0.0000,  0.0000,  0.0000)
  48 H      0.439226    1.716853   19.837736    ( 0.0000,  0.0000,  0.0000)
  49 H      6.252423    2.968085   17.213371    ( 0.0000,  0.0000,  0.0000)
  50 H      6.716880    2.450865   20.032844    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002491    4.597449   19.667481    ( 0.0000,  0.0000,  0.0000)
  52 H      4.159126    4.578456   18.587195    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743182    3.801962   19.695793    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358535    4.719507   18.551079    ( 0.0000,  0.0000,  0.0000)
  55 H      4.752716    1.545666   20.277465    ( 0.0000,  0.0000,  0.0000)
  56 H      4.705834    3.121137   20.297781    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371815    6.001737   19.680796    ( 0.0000,  0.0000,  0.0000)
  58 H      7.342885    6.930774   18.621525    ( 0.0000,  0.0000,  0.0000)
  59 H      6.580813    6.884952   20.051655    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030883    8.996919   19.632622    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205811    8.983968   18.572480    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809364    8.263883   19.717907    ( 0.0000,  0.0000,  0.0000)
  63 H      1.288358    9.229743   18.580142    ( 0.0000,  0.0000,  0.0000)
  64 H      4.746988    5.970698   20.198310    ( 0.0000,  0.0000,  0.0000)
  65 H      4.725703    7.588136   20.199759    ( 0.0000,  0.0000,  0.0000)
  66 O      7.627259    2.516752   19.566889    ( 0.0000,  0.0000,  0.0000)
  67 O      4.009157    4.563314   19.564074    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339153    0.209208   19.574280    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208870    2.341967   20.668210    ( 0.0000,  0.0000,  0.0000)
  70 O      7.552119    6.963123   19.598264    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039159    9.012959   19.547990    ( 0.0000,  0.0000,  0.0000)
  72 O      1.299564    4.692511   19.548126    ( 0.0000,  0.0000,  0.0000)
  73 O      5.226829    6.786564   20.568993    ( 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     8.847519    1.486438   14.204911    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.144014    3.698046   14.193477    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451920    1.483739   14.195270    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722424    3.696313   14.169682    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996003    4.441616   16.319767    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705560    2.203412   16.321659    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421361    4.445986   16.231715    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146188    2.199768   16.266783    ( 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    11.442395    5.932454   14.184743    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726456    8.152289   14.180666    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005008    5.907585   14.201289    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289378    8.153839   14.172288    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289810    6.654475   16.252377    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.001508    8.856723   16.277596    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719372    6.659302   16.288489    ( 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    14.010765    1.469198   14.192013    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290372    3.694980   14.181682    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879701    4.450009   16.322372    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291121    2.204979   16.361610    ( 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     8.870521    5.917633   14.196110    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152527    8.150710   14.167404    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434644    8.886064   16.248094    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153329    6.679176   16.270211    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857733    8.881453   16.237924    ( 0.0000,  0.0000,  0.0000)
 122 H      8.134595    1.706950   19.858292    ( 0.0000,  0.0000,  0.0000)
 123 H     13.965159    2.963737   17.213755    ( 0.0000,  0.0000,  0.0000)
 124 H     14.447340    2.481871   20.035651    ( 0.0000,  0.0000,  0.0000)
 125 H     10.627728    4.687266   19.636608    ( 0.0000,  0.0000,  0.0000)
 126 H     11.877961    4.608039   18.617445    ( 0.0000,  0.0000,  0.0000)
 127 H      8.548799    3.838540   19.656374    ( 0.0000,  0.0000,  0.0000)
 128 H     12.454731    1.547401   20.279055    ( 0.0000,  0.0000,  0.0000)
 129 H     12.390436    3.130410   20.300462    ( 0.0000,  0.0000,  0.0000)
 130 H      8.571388    5.480869   19.688232    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073874    6.907687   18.583637    ( 0.0000,  0.0000,  0.0000)
 132 H     13.804131    6.775953   20.162467    ( 0.0000,  0.0000,  0.0000)
 133 H     10.722765    8.935703   19.644598    ( 0.0000,  0.0000,  0.0000)
 134 H     11.931148    8.958468   18.592514    ( 0.0000,  0.0000,  0.0000)
 135 H      8.526782    8.268490   19.713388    ( 0.0000,  0.0000,  0.0000)
 136 H      9.015509    9.262538   18.594124    ( 0.0000,  0.0000,  0.0000)
 137 H     12.327224    5.897224   20.103495    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349998    7.634123   20.110919    ( 0.0000,  0.0000,  0.0000)
 139 O     15.373516    2.558090   19.604524    ( 0.0000,  0.0000,  0.0000)
 140 O     11.676704    4.672425   19.593813    ( 0.0000,  0.0000,  0.0000)
 141 O      9.137196    0.185457   19.573755    ( 0.0000,  0.0000,  0.0000)
 142 O     12.917287    2.348410   20.637456    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226857    6.864630   19.573085    ( 0.0000,  0.0000,  0.0000)
 144 O     11.760898    8.920741   19.581291    ( 0.0000,  0.0000,  0.0000)
 145 O      9.152282    4.680196   19.561581    ( 0.0000,  0.0000,  0.0000)
 146 O     12.816626    6.762479   20.489281    ( 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  13:46:44  -3.29   +inf  -537.148636    3             
iter:   2  13:47:41  -4.28  -3.01  -537.122387    3             
iter:   3  13:48:38  -4.98  -3.15  -537.113099    3             
iter:   4  13:49:35  -4.83  -3.24  -537.105436    3             
iter:   5  13:50:32  -4.82  -3.40  -537.099660    3             
iter:   6  13:51:30  -5.29  -3.53  -537.098212    3             
iter:   7  13:52:27  -5.76  -3.71  -537.097887    2             
iter:   8  13:53:24  -5.56  -3.82  -537.097454    3             
iter:   9  13:54:21  -6.31  -4.07  -537.097185    2             
iter:  10  13:55:18  -6.34  -4.22  -537.097160    2             
iter:  11  13:56:15  -6.68  -4.27  -537.097316    2             
iter:  12  13:57:13  -6.80  -4.31  -537.097179    2             
iter:  13  13:58:10  -7.10  -4.55  -537.097157    2             
iter:  14  13:59:07  -7.55  -4.63  -537.097144    2             

Converged after 14 iterations.

Dipole moment: (79.693302, -31.559545, -0.786531) |e|*Ang

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

Kinetic:       -1209.083290
Potential:     +906.156162
External:        +0.000000
XC:            -255.592858
Entropy (-ST):   -1.054589
Local:          +21.950136
--------------------------
Free energy:   -537.624438
Extrapolated:  -537.097144

Fermi level: -2.65753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79551    0.39948
  0   592     -2.70995    0.31407
  0   593     -2.66516    0.25953
  0   594     -2.61248    0.19463

  1   591     -2.79062    0.39550
  1   592     -2.73441    0.34164
  1   593     -2.71676    0.32195
  1   594     -2.66034    0.25352


No gap

Forces in eV/Ang:
  0 Cu    0.00006    0.00036    0.03642
  1 Cu   -0.00414   -0.00045    0.04729
  2 Cu    0.00105   -0.00837    0.04051
  3 Cu    0.00810   -0.00133    0.02605
  4 Cu   -0.01849   -0.02505   -0.12121
  5 Cu   -0.00769    0.02976    0.03811
  6 Cu    0.02897   -0.00858   -0.02187
  7 Cu   -0.01263    0.00060   -0.07497
  8 Cu    0.00033   -0.00113   -0.00485
  9 Cu    0.00071   -0.00024   -0.00716
 10 Cu    0.00037   -0.00095   -0.00957
 11 Cu    0.00314    0.00340   -0.00166
 12 Cu    0.00375    0.00875    0.00359
 13 Cu   -0.00070    0.00161    0.00119
 14 Cu    0.00367    0.00148   -0.00923
 15 Cu    0.00384   -0.00117    0.00175
 16 Cu    0.00015    0.00520    0.04762
 17 Cu    0.00862   -0.00026    0.03577
 18 Cu    0.00847    0.00187    0.03642
 19 Cu   -0.00449   -0.00376    0.03354
 20 Cu   -0.01665   -0.04429   -0.04292
 21 Cu   -0.00228    0.02311   -0.09763
 22 Cu   -0.00633   -0.00196   -0.03657
 23 Cu   -0.00087   -0.00055   -0.00389
 24 Cu    0.00221    0.00276   -0.00509
 25 Cu    0.00247    0.00319   -0.00139
 26 Cu    0.00109   -0.00613    0.00180
 27 Cu    0.00092   -0.00187    0.01027
 28 Cu    0.00191   -0.00374   -0.00864
 29 Cu   -0.00035    0.00089   -0.02808
 30 Cu    0.00620    0.00269    0.04543
 31 Cu    0.00391   -0.00479    0.04907
 32 Cu    0.00838    0.01505   -0.09200
 33 Cu   -0.00383   -0.02235   -0.09262
 34 Cu    0.00484    0.00248    0.00184
 35 Cu   -0.00398   -0.00052    0.00698
 36 Cu    0.00380    0.00146   -0.00195
 37 Cu    0.00617    0.00379    0.01236
 38 Cu   -0.00427    0.00898    0.03954
 39 Cu   -0.00337    0.00596    0.05162
 40 Cu   -0.01187   -0.00314   -0.11016
 41 Cu    0.00981   -0.00834   -0.08426
 42 Cu    0.00998    0.00550   -0.06536
 43 Cu   -0.00157   -0.00164   -0.00480
 44 Cu   -0.00008    0.00137   -0.00199
 45 Cu    0.00238    0.00036   -0.00669
 46 Cu    0.00029    0.00004   -0.00894
 47 Cu    0.00134   -0.00078   -0.00051
 48 H    -0.01082   -0.00400    0.00503
 49 H    -0.01308    0.00632   -0.00462
 50 H    -0.08320    0.02053    0.02496
 51 H    -0.04679   -0.02336    0.02033
 52 H     0.03817   -0.03459   -0.23919
 53 H    -0.02220   -0.05309   -0.00304
 54 H    -0.00929   -0.00355   -0.04697
 55 H    -0.01774   -0.05368   -0.00560
 56 H     0.01689    0.02255    0.01475
 57 H     0.02851   -0.03813    0.00515
 58 H     0.05458    0.03235    0.24126
 59 H     0.10863    0.00989   -0.05872
 60 H    -0.04537    0.02254    0.01841
 61 H     0.03861    0.03812   -0.20565
 62 H    -0.00128   -0.00861    0.02161
 63 H    -0.03346   -0.01185    0.07740
 64 H     0.17015    0.28549    0.18116
 65 H     0.12050   -0.23831    0.17471
 66 O     0.25893   -0.01956    0.00883
 67 O     0.07426    0.08366    0.31854
 68 O    -0.02088    0.03386   -0.09313
 69 O     0.04435    0.03363    0.01468
 70 O    -0.02202   -0.04918   -0.25132
 71 O     0.07240   -0.05015    0.27948
 72 O     0.02726    0.03466    0.05029
 73 O    -0.29385   -0.03282    0.14555
 74 Cu   -0.00086    0.00027    0.04006
 75 Cu   -0.00579   -0.00303    0.04648
 76 Cu   -0.00063   -0.00351    0.03919
 77 Cu    0.00096   -0.00636    0.02325
 78 Cu   -0.04639   -0.00699   -0.08142
 79 Cu   -0.01181    0.03292    0.03223
 80 Cu    0.00395   -0.02731   -0.07403
 81 Cu   -0.01266   -0.00034   -0.08275
 82 Cu    0.00151   -0.00388    0.00041
 83 Cu    0.00692   -0.00201   -0.00518
 84 Cu   -0.00562    0.00175   -0.00007
 85 Cu   -0.00513    0.00166    0.00118
 86 Cu   -0.00035   -0.00140   -0.00606
 87 Cu   -0.00130    0.00058   -0.00687
 88 Cu   -0.00446    0.00536    0.02089
 89 Cu   -0.00251    0.00276    0.01266
 90 Cu   -0.00085    0.00426    0.04803
 91 Cu    0.01081   -0.00033    0.03735
 92 Cu    0.00501    0.00547    0.03680
 93 Cu   -0.00688   -0.00085    0.03552
 94 Cu   -0.01412   -0.04472   -0.04750
 95 Cu   -0.00212    0.02143   -0.09861
 96 Cu   -0.02139    0.00481   -0.08924
 97 Cu    0.00143   -0.00042   -0.00528
 98 Cu   -0.00111    0.00235   -0.00297
 99 Cu    0.00136   -0.00216   -0.00596
100 Cu   -0.00000   -0.00175   -0.00384
101 Cu    0.00196    0.00200   -0.00210
102 Cu    0.00197    0.00079   -0.00328
103 Cu    0.00007    0.00141   -0.00635
104 Cu   -0.00115    0.00126    0.04166
105 Cu    0.00009    0.00003    0.05064
106 Cu    0.00814    0.01448   -0.09118
107 Cu   -0.00305   -0.00473   -0.04629
108 Cu   -0.00117    0.00000   -0.00163
109 Cu   -0.00090   -0.00154   -0.00263
110 Cu    0.00774    0.00532   -0.01283
111 Cu   -0.00193   -0.00218   -0.00189
112 Cu   -0.00416    0.00726    0.03933
113 Cu   -0.00251    0.00503    0.05036
114 Cu   -0.01250   -0.03748   -0.07159
115 Cu    0.00838   -0.00921   -0.08883
116 Cu   -0.00627   -0.00055   -0.02448
117 Cu   -0.00272    0.00602   -0.00695
118 Cu   -0.00191   -0.00078    0.00194
119 Cu   -0.00132    0.00262   -0.00476
120 Cu   -0.00151   -0.00401    0.00910
121 Cu   -0.00134   -0.00177    0.00590
122 H    -0.07955    0.11400   -0.03108
123 H    -0.00439    0.00387   -0.00110
124 H    -0.05854   -0.01022    0.00670
125 H    -0.36779    0.00984    0.01295
126 H    -0.03354    0.01891    0.13474
127 H     0.17798    0.34114   -0.02681
128 H    -0.11678   -0.15445   -0.07313
129 H     0.02332   -0.08378    0.06040
130 H    -0.16852    0.22477    0.06470
131 H    -0.01216   -0.01040   -0.04422
132 H     0.04201   -0.05463   -0.01835
133 H     0.07894   -0.01271    0.02718
134 H     0.00400   -0.00019    0.17310
135 H    -0.00670   -0.02932    0.00608
136 H     0.04211    0.01046    0.17204
137 H    -0.09392   -0.11106   -0.05503
138 H     0.00316   -0.05653    0.02739
139 O     0.03712    0.01521   -0.03036
140 O     0.55494   -0.02909   -0.14017
141 O    -0.04327    0.09633   -0.16138
142 O     0.02517    0.32554    0.04959
143 O    -0.04070    0.02776    0.04670
144 O    -0.02705   -0.01941   -0.18117
145 O    -0.06687   -0.51638   -0.04234
146 O    -0.05788    0.18132    0.06116

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.136595    1.484899   14.201913    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440015    3.692146   14.165674    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740087    1.484327   14.192207    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010993    3.697620   14.165335    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276011    4.441493   16.308328    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990405    2.206827   16.315233    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.690799    4.444774   16.233572    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427974    2.205090   16.266899    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726027    5.931886   14.180079    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013414    8.152534   14.175254    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288751    5.906321   14.191488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579369    8.151532   14.161811    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572935    6.657929   16.236278    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284264    8.861905   16.261102    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.995564    6.658447   16.277572    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303219    1.477962   14.190800    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593735    3.701708   14.222602    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161152    4.447178   16.226866    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584605    2.199492   16.390336    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157046    5.928866   14.168669    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438244    8.149673   14.164932    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712512    8.885767   16.238699    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428338    6.670424   16.275599    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142131    8.880328   16.241965    ( 0.0000,  0.0000,  0.0000)
  48 H      0.438305    1.716985   19.836297    ( 0.0000,  0.0000,  0.0000)
  49 H      6.244627    2.975340   17.211569    ( 0.0000,  0.0000,  0.0000)
  50 H      6.688441    2.447246   20.004872    ( 0.0000,  0.0000,  0.0000)
  51 H      3.003726    4.556574   19.682412    ( 0.0000,  0.0000,  0.0000)
  52 H      4.159705    4.545410   18.580751    ( 0.0000,  0.0000,  0.0000)
  53 H      0.720956    3.805076   19.694038    ( 0.0000,  0.0000,  0.0000)
  54 H      1.348191    4.720339   18.551037    ( 0.0000,  0.0000,  0.0000)
  55 H      4.767922    1.534573   20.291599    ( 0.0000,  0.0000,  0.0000)
  56 H      4.729885    3.134620   20.314603    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372206    5.995714   19.684437    ( 0.0000,  0.0000,  0.0000)
  58 H      7.385132    6.961184   18.596516    ( 0.0000,  0.0000,  0.0000)
  59 H      6.555500    6.908512   20.052354    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030684    9.050375   19.643151    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208472    9.019719   18.567087    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792804    8.259699   19.722792    ( 0.0000,  0.0000,  0.0000)
  63 H      1.261279    9.224748   18.588631    ( 0.0000,  0.0000,  0.0000)
  64 H      4.803038    6.012541   20.262665    ( 0.0000,  0.0000,  0.0000)
  65 H      4.770026    7.541194   20.268647    ( 0.0000,  0.0000,  0.0000)
  66 O      7.641526    2.517154   19.579952    ( 0.0000,  0.0000,  0.0000)
  67 O      4.011450    4.582972   19.567432    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330350    0.202616   19.572041    ( 0.0000,  0.0000,  0.0000)
  69 O      5.213783    2.340966   20.682338    ( 0.0000,  0.0000,  0.0000)
  70 O      7.534440    6.942862   19.573290    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037999    9.006711   19.548973    ( 0.0000,  0.0000,  0.0000)
  72 O      1.307739    4.678007   19.550649    ( 0.0000,  0.0000,  0.0000)
  73 O      5.252994    6.783720   20.706972    ( 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     8.845471    1.488088   14.200688    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.139045    3.700499   14.200587    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450626    1.487143   14.189636    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721032    3.695483   14.163439    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.999580    4.440481   16.314064    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.708254    2.203416   16.315658    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.424225    4.447764   16.230643    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146703    2.200654   16.267086    ( 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    11.445007    5.933127   14.174594    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727401    8.152716   14.175738    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005021    5.905429   14.196288    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289197    8.153276   14.167054    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290014    6.654515   16.247165    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003551    8.857725   16.272413    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.723503    6.660385   16.281874    ( 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    14.012120    1.469213   14.190025    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290274    3.693436   14.178889    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.886662    4.453686   16.356385    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291289    2.204119   16.365186    ( 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     8.870538    5.910235   14.203320    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151548    8.150241   14.160072    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438721    8.887640   16.240862    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156652    6.679000   16.263109    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858336    8.881990   16.231528    ( 0.0000,  0.0000,  0.0000)
 122 H      8.128354    1.704629   19.864752    ( 0.0000,  0.0000,  0.0000)
 123 H     13.961901    2.966073   17.213752    ( 0.0000,  0.0000,  0.0000)
 124 H     14.436869    2.487739   20.019500    ( 0.0000,  0.0000,  0.0000)
 125 H     10.586676    4.702426   19.625834    ( 0.0000,  0.0000,  0.0000)
 126 H     11.882495    4.612636   18.637012    ( 0.0000,  0.0000,  0.0000)
 127 H      8.591518    3.883298   19.635789    ( 0.0000,  0.0000,  0.0000)
 128 H     12.447686    1.548071   20.284305    ( 0.0000,  0.0000,  0.0000)
 129 H     12.375815    3.135919   20.316892    ( 0.0000,  0.0000,  0.0000)
 130 H      8.649005    5.497046   19.716584    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068415    6.906091   18.584254    ( 0.0000,  0.0000,  0.0000)
 132 H     13.782954    6.761741   20.167557    ( 0.0000,  0.0000,  0.0000)
 133 H     10.724809    8.922471   19.646637    ( 0.0000,  0.0000,  0.0000)
 134 H     11.938050    8.962612   18.606755    ( 0.0000,  0.0000,  0.0000)
 135 H      8.531199    8.277962   19.723237    ( 0.0000,  0.0000,  0.0000)
 136 H      9.029725    9.297185   18.613213    ( 0.0000,  0.0000,  0.0000)
 137 H     12.302822    5.881204   20.098482    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346756    7.618566   20.119674    ( 0.0000,  0.0000,  0.0000)
 139 O     15.373612    2.560689   19.605694    ( 0.0000,  0.0000,  0.0000)
 140 O     11.664503    4.703975   19.586712    ( 0.0000,  0.0000,  0.0000)
 141 O      9.141482    0.198213   19.574915    ( 0.0000,  0.0000,  0.0000)
 142 O     12.911537    2.370033   20.641060    ( 0.0000,  0.0000,  0.0000)
 143 O     15.222560    6.855688   19.573659    ( 0.0000,  0.0000,  0.0000)
 144 O     11.764266    8.927189   19.583197    ( 0.0000,  0.0000,  0.0000)
 145 O      9.224896    4.669595   19.543268    ( 0.0000,  0.0000,  0.0000)
 146 O     12.801427    6.747780   20.491397    ( 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  14:00:42  -2.27   +inf  -537.658762    4             
iter:   2  14:01:39  -3.04  -2.42  -537.335128    3             
iter:   3  14:02:36  -3.82  -2.55  -537.106104    3             
iter:   4  14:03:34  -3.95  -2.79  -537.048758    3             
iter:   5  14:04:31  -4.04  -2.97  -537.022040    3             
iter:   6  14:05:28  -4.28  -3.06  -537.012249    3             
iter:   7  14:06:25  -4.95  -3.20  -537.009112    3             
iter:   8  14:07:22  -4.44  -3.32  -537.006711    3             
iter:   9  14:08:19  -5.22  -3.52  -537.003219    3             
iter:  10  14:09:16  -5.65  -3.76  -537.002981    2             
iter:  11  14:10:13  -5.53  -3.74  -537.003529    2             
iter:  12  14:11:10  -5.88  -3.88  -537.002794    2             
iter:  13  14:12:07  -6.61  -4.07  -537.002622    2             
iter:  14  14:13:04  -6.15  -4.16  -537.002507    2             
iter:  15  14:14:01  -7.09  -4.36  -537.002515    2             
iter:  16  14:14:58  -7.70  -4.48  -537.002492    2             

Converged after 16 iterations.

Dipole moment: (79.553296, -32.774267, -0.751049) |e|*Ang

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

Kinetic:       -1207.316412
Potential:     +904.761706
External:        +0.000000
XC:            -255.876575
Entropy (-ST):   -1.054389
Local:          +21.955984
--------------------------
Free energy:   -537.529686
Extrapolated:  -537.002492

Fermi level: -2.64251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.78102    0.39991
  0   592     -2.69517    0.31435
  0   593     -2.65008    0.25945
  0   594     -2.59813    0.19542

  1   591     -2.77413    0.39428
  1   592     -2.71984    0.34212
  1   593     -2.70081    0.32088
  1   594     -2.64527    0.25345


No gap

Forces in eV/Ang:
  0 Cu   -0.00092    0.00117    0.03361
  1 Cu   -0.00448    0.00037    0.04508
  2 Cu    0.00107   -0.00815    0.03773
  3 Cu    0.00785   -0.00131    0.02291
  4 Cu   -0.01707   -0.02424   -0.14511
  5 Cu   -0.01076    0.03171    0.01863
  6 Cu    0.04844   -0.00106   -0.01576
  7 Cu   -0.00550    0.00678   -0.08837
  8 Cu    0.00287   -0.00402    0.01076
  9 Cu    0.00817    0.00049    0.02756
 10 Cu    0.00576   -0.00165    0.01963
 11 Cu   -0.00501    0.00792    0.02749
 12 Cu   -0.00462    0.01275    0.01384
 13 Cu    0.00496    0.00466    0.00441
 14 Cu    0.01544    0.00147   -0.00879
 15 Cu    0.00787    0.00106   -0.00221
 16 Cu    0.00016    0.00447    0.04650
 17 Cu    0.00826   -0.00159    0.03496
 18 Cu    0.00814    0.00094    0.03269
 19 Cu   -0.00493   -0.00427    0.03007
 20 Cu   -0.01792   -0.04568   -0.07517
 21 Cu   -0.00679    0.02112   -0.12859
 22 Cu    0.00424   -0.01514   -0.02393
 23 Cu    0.00328   -0.00357    0.02245
 24 Cu   -0.00008    0.01158    0.01865
 25 Cu    0.01504    0.00707    0.04372
 26 Cu    0.00250    0.00342    0.03995
 27 Cu   -0.00985    0.00674   -0.00550
 28 Cu    0.01181   -0.01339    0.00605
 29 Cu    0.01257    0.00146   -0.02824
 30 Cu    0.00578    0.00322    0.04256
 31 Cu    0.00327   -0.00352    0.04943
 32 Cu    0.00623    0.01868   -0.10688
 33 Cu   -0.00805   -0.02520   -0.11372
 34 Cu    0.00029   -0.01760    0.00853
 35 Cu   -0.01688   -0.00977   -0.04451
 36 Cu    0.00782   -0.00151   -0.00537
 37 Cu   -0.02065    0.02013   -0.00258
 38 Cu   -0.00427    0.00831    0.03725
 39 Cu   -0.00445    0.00604    0.04798
 40 Cu   -0.01328   -0.00446   -0.13368
 41 Cu    0.00760   -0.00750   -0.11007
 42 Cu    0.00759    0.00506   -0.09224
 43 Cu   -0.00565   -0.00237    0.01819
 44 Cu    0.00353    0.00188    0.02661
 45 Cu    0.00920    0.00056   -0.00348
 46 Cu    0.00634    0.00289   -0.01181
 47 Cu    0.00494   -0.00167   -0.00204
 48 H    -0.04855    0.02216    0.02256
 49 H    -0.00287   -0.00804   -0.00144
 50 H     0.52672    0.02165   -0.08325
 51 H     0.03407    0.07675   -0.06807
 52 H    -0.07405   -0.00711    0.19688
 53 H     0.08177   -0.09828   -0.00599
 54 H     0.03101   -0.02090    0.05457
 55 H    -0.08111    0.11354   -0.02812
 56 H    -0.09545   -0.06726   -0.04045
 57 H     0.01976    0.00593   -0.03172
 58 H    -0.22638   -0.03131   -0.14870
 59 H     0.50483   -0.15504   -0.24231
 60 H     0.02686   -0.11764   -0.06700
 61 H    -0.07268    0.02644    0.08028
 62 H     0.08980    0.04676    0.02371
 63 H    -0.02513    0.02980   -0.27486
 64 H    -0.10136   -0.57858    0.08432
 65 H    -0.14746    0.48652    0.18309
 66 O    -0.47994    0.42098   -0.04530
 67 O     0.21517    0.09108    0.01390
 68 O    -0.10064    0.01391    0.26641
 69 O     0.18085   -0.01497   -0.05056
 70 O     0.07123    0.11841    0.55425
 71 O     0.22130   -0.02402    0.14010
 72 O    -0.13643    0.13063   -0.04057
 73 O     0.13817    0.22406   -0.34668
 74 Cu   -0.00073    0.00111    0.03863
 75 Cu   -0.00536   -0.00252    0.04507
 76 Cu   -0.00119   -0.00337    0.03808
 77 Cu    0.00070   -0.00529    0.02336
 78 Cu   -0.05999   -0.00006   -0.08836
 79 Cu   -0.01440    0.03651    0.01572
 80 Cu    0.00508   -0.02967   -0.08858
 81 Cu   -0.01134    0.00330   -0.09522
 82 Cu    0.01442   -0.01245    0.02488
 83 Cu    0.03372   -0.00821   -0.02290
 84 Cu   -0.00825   -0.01191    0.02387
 85 Cu   -0.00622    0.00925    0.03462
 86 Cu   -0.00948    0.00102   -0.00487
 87 Cu   -0.00784    0.00843   -0.00790
 88 Cu    0.00508    0.00514   -0.00293
 89 Cu    0.00052   -0.00249    0.00627
 90 Cu    0.00036    0.00432    0.04577
 91 Cu    0.01178   -0.00041    0.03512
 92 Cu    0.00458    0.00524    0.03640
 93 Cu   -0.00532   -0.00145    0.03336
 94 Cu   -0.01431   -0.04711   -0.06667
 95 Cu    0.00248    0.01872   -0.12837
 96 Cu   -0.02153    0.00108   -0.10711
 97 Cu   -0.01195   -0.00883    0.04780
 98 Cu   -0.00661    0.00635    0.01122
 99 Cu    0.00495    0.00432    0.01105
100 Cu    0.00035   -0.00259    0.01670
101 Cu    0.00655    0.00095    0.00235
102 Cu    0.00319   -0.00398    0.00072
103 Cu   -0.00985   -0.00143   -0.01279
104 Cu    0.00065    0.00151    0.04022
105 Cu    0.00135   -0.00006    0.04907
106 Cu    0.00776    0.01650   -0.10674
107 Cu   -0.00880    0.00756   -0.02688
108 Cu   -0.01109    0.00160    0.00152
109 Cu   -0.00275    0.00066    0.00961
110 Cu   -0.01541   -0.00721   -0.11591
111 Cu    0.00183    0.00344   -0.01247
112 Cu   -0.00462    0.00703    0.04006
113 Cu   -0.00307    0.00368    0.04935
114 Cu   -0.01145   -0.05494   -0.08113
115 Cu    0.01044   -0.00529   -0.11618
116 Cu   -0.01638   -0.00767   -0.02138
117 Cu    0.00011    0.03526   -0.03422
118 Cu    0.00405    0.00025    0.03375
119 Cu   -0.01676   -0.00225   -0.00996
120 Cu    0.00041    0.01154    0.00918
121 Cu   -0.00641   -0.01166    0.01017
122 H     0.07697   -0.15152    0.12654
123 H    -0.00072    0.00293   -0.00579
124 H     0.03353   -0.02078    0.02138
125 H     0.02299   -0.08002   -0.01623
126 H     0.14732   -0.02267   -0.64061
127 H    -0.11580   -0.52987    0.08635
128 H     0.16143    0.38988    0.14994
129 H    -0.21826    0.29738   -0.11537
130 H     0.32322   -0.41839   -0.18894
131 H     0.01330   -0.05092   -0.00792
132 H     0.14816   -0.06289   -0.03831
133 H     0.15709    0.07584    0.00095
134 H     0.06787    0.02285   -0.26141
135 H     0.08998    0.14657   -0.15859
136 H    -0.09240    0.03561   -0.39018
137 H    -0.14792   -0.25243   -0.16216
138 H    -0.00702    0.00747    0.00658
139 O    -0.09755   -0.01602   -0.04527
140 O     0.30154    0.00660    0.73476
141 O    -0.03406   -0.29280    0.53242
142 O    -0.02233   -0.63865   -0.06003
143 O    -0.02884    0.00659    0.04765
144 O    -0.17287   -0.04286    0.27081
145 O    -0.81916    1.07200    0.16657
146 O    -0.03370    0.25467    0.18352

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137242    1.484638   14.204005    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440971    3.692476   14.170253    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740323    1.483877   14.196538    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009584    3.697525   14.169391    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.275829    4.440231   16.310754    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991650    2.206013   16.319075    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.692654    4.444889   16.237735    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428852    2.205134   16.269068    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727425    5.931846   14.184360    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013243    8.152317   14.180079    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290069    5.906819   14.198104    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579032    8.153663   14.167628    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573672    6.658823   16.238063    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285961    8.860937   16.267824    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998287    6.658216   16.283792    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301066    1.474065   14.191216    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590400    3.700182   14.210580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161450    4.447264   16.228830    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581118    2.200310   16.379473    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157252    5.929449   14.172103    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439101    8.149454   14.168790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713975    8.885505   16.242633    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430060    6.670712   16.278799    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142734    8.880250   16.244405    ( 0.0000,  0.0000,  0.0000)
  48 H      0.438958    1.716891   19.837317    ( 0.0000,  0.0000,  0.0000)
  49 H      6.250152    2.970198   17.212846    ( 0.0000,  0.0000,  0.0000)
  50 H      6.708597    2.449811   20.024697    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002851    4.585544   19.671830    ( 0.0000,  0.0000,  0.0000)
  52 H      4.159295    4.568831   18.585319    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736709    3.802869   19.695282    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355522    4.719749   18.551067    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757145    1.542435   20.281582    ( 0.0000,  0.0000,  0.0000)
  56 H      4.712838    3.125064   20.302681    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371929    5.999983   19.681856    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355190    6.939631   18.614241    ( 0.0000,  0.0000,  0.0000)
  59 H      6.573440    6.891814   20.051858    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030825    9.012488   19.635689    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206586    8.994381   18.570909    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804541    8.262664   19.719330    ( 0.0000,  0.0000,  0.0000)
  63 H      1.280471    9.228288   18.582615    ( 0.0000,  0.0000,  0.0000)
  64 H      4.763313    5.982885   20.217053    ( 0.0000,  0.0000,  0.0000)
  65 H      4.738612    7.574464   20.219823    ( 0.0000,  0.0000,  0.0000)
  66 O      7.631414    2.516869   19.570694    ( 0.0000,  0.0000,  0.0000)
  67 O      4.009825    4.569039   19.565052    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336589    0.207288   19.573628    ( 0.0000,  0.0000,  0.0000)
  69 O      5.210301    2.341676   20.672325    ( 0.0000,  0.0000,  0.0000)
  70 O      7.546970    6.957222   19.590991    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038821    9.011140   19.548277    ( 0.0000,  0.0000,  0.0000)
  72 O      1.301945    4.688287   19.548861    ( 0.0000,  0.0000,  0.0000)
  73 O      5.234450    6.785736   20.609180    ( 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     8.846923    1.486918   14.203681    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.142567    3.698760   14.195548    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451543    1.484731   14.193629    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722018    3.696071   14.167864    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997045    4.441286   16.318106    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706345    2.203413   16.319911    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422195    4.446504   16.231403    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146338    2.200026   16.266871    ( 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    11.443156    5.932650   14.181787    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726732    8.152414   14.179231    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005012    5.906957   14.199832    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289326    8.153675   14.170763    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289869    6.654487   16.250859    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002103    8.857015   16.276086    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720576    6.659617   16.286562    ( 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    14.011160    1.469202   14.191434    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290343    3.694530   14.180869    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881728    4.451080   16.332279    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291170    2.204728   16.362652    ( 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     8.870526    5.915478   14.198210    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152242    8.150574   14.165269    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435832    8.886523   16.245987    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154297    6.679125   16.268143    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857908    8.881610   16.236062    ( 0.0000,  0.0000,  0.0000)
 122 H      8.132777    1.706274   19.860174    ( 0.0000,  0.0000,  0.0000)
 123 H     13.964210    2.964417   17.213754    ( 0.0000,  0.0000,  0.0000)
 124 H     14.444290    2.483580   20.030947    ( 0.0000,  0.0000,  0.0000)
 125 H     10.615772    4.691682   19.633470    ( 0.0000,  0.0000,  0.0000)
 126 H     11.879281    4.609378   18.623144    ( 0.0000,  0.0000,  0.0000)
 127 H      8.561241    3.851576   19.650378    ( 0.0000,  0.0000,  0.0000)
 128 H     12.452679    1.547596   20.280584    ( 0.0000,  0.0000,  0.0000)
 129 H     12.386177    3.132014   20.305247    ( 0.0000,  0.0000,  0.0000)
 130 H      8.593994    5.485581   19.696489    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072284    6.907222   18.583817    ( 0.0000,  0.0000,  0.0000)
 132 H     13.797963    6.771814   20.163950    ( 0.0000,  0.0000,  0.0000)
 133 H     10.723360    8.931849   19.645192    ( 0.0000,  0.0000,  0.0000)
 134 H     11.933158    8.959675   18.596662    ( 0.0000,  0.0000,  0.0000)
 135 H      8.528068    8.271248   19.716256    ( 0.0000,  0.0000,  0.0000)
 136 H      9.019650    9.272629   18.599683    ( 0.0000,  0.0000,  0.0000)
 137 H     12.320117    5.892558   20.102035    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349054    7.629592   20.113469    ( 0.0000,  0.0000,  0.0000)
 139 O     15.373544    2.558847   19.604865    ( 0.0000,  0.0000,  0.0000)
 140 O     11.673151    4.681614   19.591745    ( 0.0000,  0.0000,  0.0000)
 141 O      9.138445    0.189172   19.574093    ( 0.0000,  0.0000,  0.0000)
 142 O     12.915612    2.354708   20.638506    ( 0.0000,  0.0000,  0.0000)
 143 O     15.225605    6.862025   19.573252    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761879    8.922619   19.581846    ( 0.0000,  0.0000,  0.0000)
 145 O      9.173431    4.677108   19.556247    ( 0.0000,  0.0000,  0.0000)
 146 O     12.812199    6.758198   20.489897    ( 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  14:16:34  -2.55   +inf  -537.782649    4             
iter:   2  14:17:31  -3.02  -2.43  -537.483832    4             
iter:   3  14:18:28  -3.82  -2.55  -537.184314    3             
iter:   4  14:19:25  -4.27  -2.92  -537.149154    3             
iter:   5  14:20:22  -4.26  -3.12  -537.132613    3             
iter:   6  14:21:19  -4.40  -3.17  -537.127670    2             
iter:   7  14:22:16  -5.10  -3.26  -537.123429    3             
iter:   8  14:23:14  -4.70  -3.43  -537.121663    2             
iter:   9  14:24:11  -5.36  -3.71  -537.122450    3             
iter:  10  14:25:08  -5.50  -3.61  -537.120000    2             
iter:  11  14:26:05  -5.83  -3.91  -537.119932    2             
iter:  12  14:27:02  -6.15  -4.04  -537.119629    2             
iter:  13  14:27:59  -6.20  -4.08  -537.119627    2             
iter:  14  14:28:56  -6.43  -4.27  -537.119690    3             
iter:  15  14:29:53  -7.00  -4.50  -537.119607    2             
iter:  16  14:30:50  -6.76  -4.52  -537.119650    2             
iter:  17  14:31:47  -7.53  -4.75  -537.119653    2             

Converged after 17 iterations.

Dipole moment: (79.655673, -32.002789, -0.779287) |e|*Ang

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

Kinetic:       -1208.948843
Potential:     +906.103533
External:        +0.000000
XC:            -255.666379
Entropy (-ST):   -1.054460
Local:          +21.919266
--------------------------
Free energy:   -537.646883
Extrapolated:  -537.119653

Fermi level: -2.65412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79232    0.39966
  0   592     -2.70657    0.31410
  0   593     -2.66173    0.25951
  0   594     -2.60928    0.19486

  1   591     -2.78680    0.39516
  1   592     -2.73113    0.34177
  1   593     -2.71307    0.32162
  1   594     -2.65695    0.25353


No gap

Forces in eV/Ang:
  0 Cu    0.00007    0.00054    0.03724
  1 Cu   -0.00444   -0.00028    0.04737
  2 Cu    0.00071   -0.00817    0.04089
  3 Cu    0.00789   -0.00108    0.02614
  4 Cu   -0.01825   -0.02429   -0.12653
  5 Cu   -0.00774    0.02978    0.03391
  6 Cu    0.03339   -0.00664   -0.01894
  7 Cu   -0.01088    0.00126   -0.07737
  8 Cu    0.00264   -0.00211    0.00243
  9 Cu    0.00379    0.00013    0.00525
 10 Cu    0.00116   -0.00115    0.00061
 11 Cu   -0.00061    0.00498    0.00702
 12 Cu    0.00323    0.00929    0.01120
 13 Cu    0.00070    0.00310   -0.00099
 14 Cu    0.00439    0.00023   -0.00819
 15 Cu    0.00126   -0.00060   -0.00266
 16 Cu   -0.00029    0.00545    0.04758
 17 Cu    0.00887    0.00039    0.03589
 18 Cu    0.00827    0.00172    0.03669
 19 Cu   -0.00453   -0.00382    0.03345
 20 Cu   -0.01798   -0.04425   -0.05131
 21 Cu   -0.00469    0.02334   -0.10496
 22 Cu   -0.00421   -0.00462   -0.03221
 23 Cu   -0.00035   -0.00178    0.00171
 24 Cu    0.00008    0.00552   -0.00122
 25 Cu    0.00504    0.00381    0.00965
 26 Cu   -0.00012   -0.00392    0.01143
 27 Cu   -0.00064   -0.00068    0.00710
 28 Cu    0.00617   -0.00511   -0.00206
 29 Cu    0.00269    0.00002   -0.02034
 30 Cu    0.00669    0.00246    0.04559
 31 Cu    0.00418   -0.00531    0.04887
 32 Cu    0.00681    0.01493   -0.09656
 33 Cu   -0.00499   -0.02267   -0.09795
 34 Cu    0.00208   -0.00311    0.00361
 35 Cu   -0.00823   -0.00246   -0.00665
 36 Cu    0.00301   -0.00125   -0.00164
 37 Cu   -0.00053    0.00897    0.00633
 38 Cu   -0.00455    0.00862    0.04023
 39 Cu   -0.00354    0.00567    0.05242
 40 Cu   -0.01196   -0.00409   -0.11552
 41 Cu    0.00959   -0.00832   -0.08967
 42 Cu    0.00992    0.00578   -0.07148
 43 Cu   -0.00146   -0.00166    0.00302
 44 Cu    0.00141    0.00149    0.00685
 45 Cu    0.00042    0.00099   -0.00448
 46 Cu   -0.00061    0.00179   -0.00434
 47 Cu    0.00156    0.00023   -0.00096
 48 H    -0.02213    0.00391    0.01053
 49 H    -0.00947    0.00273   -0.00264
 50 H     0.09284    0.02063   -0.00952
 51 H    -0.03592    0.01049   -0.00729
 52 H     0.00446   -0.02618   -0.11990
 53 H     0.00845   -0.06870   -0.00357
 54 H     0.00286   -0.00814   -0.01921
 55 H    -0.03716   -0.00421   -0.01315
 56 H    -0.01821   -0.00345   -0.00336
 57 H     0.02668   -0.02480   -0.00591
 58 H    -0.04445    0.00202    0.11651
 59 H     0.21259   -0.04250   -0.11265
 60 H    -0.03689   -0.02482   -0.00731
 61 H     0.00518    0.03178   -0.12713
 62 H     0.02766    0.00761    0.02193
 63 H    -0.02683   -0.00046   -0.02404
 64 H     0.07699    0.02635    0.14527
 65 H     0.03398   -0.02087    0.16642
 66 O     0.02593    0.10606   -0.00009
 67 O     0.12576    0.08874    0.23577
 68 O    -0.04242    0.02399    0.01438
 69 O     0.09164    0.02166   -0.00735
 70 O     0.00924    0.01569    0.00556
 71 O     0.13034   -0.04484    0.24420
 72 O    -0.01608    0.07146    0.02509
 73 O    -0.15652    0.04838   -0.00713
 74 Cu   -0.00105    0.00011    0.04012
 75 Cu   -0.00605   -0.00282    0.04633
 76 Cu   -0.00007   -0.00389    0.03860
 77 Cu    0.00175   -0.00678    0.02252
 78 Cu   -0.04901   -0.00572   -0.08526
 79 Cu   -0.01156    0.03272    0.02533
 80 Cu    0.00438   -0.02795   -0.07913
 81 Cu   -0.01219   -0.00007   -0.08780
 82 Cu    0.00417   -0.00495    0.00859
 83 Cu    0.01375   -0.00255   -0.00590
 84 Cu   -0.00634   -0.00108    0.00678
 85 Cu   -0.00538    0.00475    0.01363
 86 Cu   -0.00415    0.00057   -0.00511
 87 Cu   -0.00512    0.00471   -0.00260
 88 Cu   -0.00001    0.00388    0.01029
 89 Cu    0.00063    0.00254    0.01225
 90 Cu   -0.00143    0.00445    0.04821
 91 Cu    0.01010   -0.00066    0.03810
 92 Cu    0.00575    0.00563    0.03616
 93 Cu   -0.00696   -0.00106    0.03543
 94 Cu   -0.01436   -0.04521   -0.05361
 95 Cu    0.00012    0.02111   -0.10875
 96 Cu   -0.02153    0.00397   -0.09437
 97 Cu   -0.00269   -0.00420    0.01346
 98 Cu   -0.00141    0.00284    0.00012
 99 Cu    0.00365   -0.00044    0.00077
100 Cu    0.00193   -0.00223    0.00351
101 Cu    0.00222    0.00120    0.00110
102 Cu    0.00329   -0.00068    0.00094
103 Cu   -0.00273   -0.00138   -0.00805
104 Cu   -0.00170    0.00119    0.04232
105 Cu   -0.00018    0.00023    0.05118
106 Cu    0.00736    0.01475   -0.09543
107 Cu   -0.00481   -0.00154   -0.04105
108 Cu   -0.00221    0.00047   -0.00085
109 Cu    0.00029   -0.00063    0.00268
110 Cu    0.00263   -0.00004   -0.04237
111 Cu    0.00145   -0.00033   -0.00401
112 Cu   -0.00340    0.00751    0.03892
113 Cu   -0.00184    0.00553    0.05001
114 Cu   -0.01230   -0.04194   -0.07535
115 Cu    0.00946   -0.00731   -0.09854
116 Cu   -0.00866   -0.00152   -0.02467
117 Cu   -0.00232    0.01307   -0.01298
118 Cu   -0.00065   -0.00163    0.01072
119 Cu   -0.00640    0.00098   -0.00129
120 Cu    0.00190    0.00083    0.00685
121 Cu    0.00024   -0.00326    0.00617
122 H    -0.03392    0.03943    0.01516
123 H    -0.00350    0.00342   -0.00226
124 H    -0.03109   -0.01432    0.01292
125 H    -0.24716   -0.01245    0.00287
126 H     0.01211    0.01112   -0.08715
127 H     0.10132    0.08996    0.00959
128 H    -0.03159    0.00781   -0.00550
129 H    -0.04201    0.02348    0.00815
130 H    -0.02720    0.03297   -0.00425
131 H    -0.00311   -0.02201   -0.03394
132 H     0.07518   -0.05594   -0.02380
133 H     0.09978    0.01464    0.02062
134 H     0.02140    0.00654    0.04959
135 H     0.02065    0.02001   -0.04140
136 H     0.00165    0.01104    0.01180
137 H    -0.10739   -0.14827   -0.08316
138 H    -0.00005   -0.03607    0.02106
139 O    -0.00149    0.00718   -0.03583
140 O     0.48157   -0.03104    0.10704
141 O    -0.04430   -0.01165    0.04444
142 O     0.00210    0.03417    0.01484
143 O    -0.02946    0.02131    0.04620
144 O    -0.06529   -0.02318   -0.05366
145 O    -0.26625   -0.05196    0.01851
146 O    -0.04501    0.20989    0.09597

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|    H  HO       H H    H OH        H |  
 |   H|O     OH    H    H O      HO   H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137331    1.484514   14.203492    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441012    3.692383   14.169143    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740293    1.483884   14.195032    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010096    3.698024   14.168729    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276431    4.441631   16.311540    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991184    2.206575   16.317659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.692410    4.444904   16.236058    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428624    2.205049   16.268182    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726898    5.931716   14.182972    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013332    8.152867   14.178181    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290153    5.907040   14.196468    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579129    8.152404   14.166556    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573571    6.658205   16.239070    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285933    8.860664   16.265733    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.997614    6.658273   16.280533    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301967    1.475167   14.191492    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590543    3.700459   14.213789    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161675    4.447135   16.228238    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582426    2.201028   16.383324    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157089    5.929102   14.171200    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438974    8.149684   14.168114    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713495    8.885709   16.241469    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429368    6.670760   16.277632    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142751    8.880322   16.243753    ( 0.0000,  0.0000,  0.0000)
  48 H      0.437146    1.717640   19.837428    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247356    2.972202   17.212132    ( 0.0000,  0.0000,  0.0000)
  50 H      6.713328    2.452845   20.014584    ( 0.0000,  0.0000,  0.0000)
  51 H      2.998170    4.577509   19.677095    ( 0.0000,  0.0000,  0.0000)
  52 H      4.159504    4.558526   18.585403    ( 0.0000,  0.0000,  0.0000)
  53 H      0.733259    3.798991   19.694550    ( 0.0000,  0.0000,  0.0000)
  54 H      1.353098    4.719627   18.551576    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758994    1.539423   20.284885    ( 0.0000,  0.0000,  0.0000)
  56 H      4.717570    3.129700   20.306680    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373977    5.997346   19.682644    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361178    6.947017   18.616119    ( 0.0000,  0.0000,  0.0000)
  59 H      6.584898    6.893761   20.045124    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025948    9.022181   19.639847    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207451    9.005929   18.568721    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803290    8.262316   19.722409    ( 0.0000,  0.0000,  0.0000)
  63 H      1.271325    9.227293   18.580798    ( 0.0000,  0.0000,  0.0000)
  64 H      4.774327    5.992225   20.238998    ( 0.0000,  0.0000,  0.0000)
  65 H      4.743667    7.564008   20.244654    ( 0.0000,  0.0000,  0.0000)
  66 O      7.632844    2.528769   19.578149    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024964    4.584032   19.572928    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331924    0.207692   19.575621    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218202    2.341289   20.673281    ( 0.0000,  0.0000,  0.0000)
  70 O      7.549173    6.949235   19.584071    ( 0.0000,  0.0000,  0.0000)
  71 O      4.053206    9.003254   19.558814    ( 0.0000,  0.0000,  0.0000)
  72 O      1.302612    4.688607   19.548919    ( 0.0000,  0.0000,  0.0000)
  73 O      5.237470    6.789358   20.647780    ( 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     8.846828    1.486840   14.203256    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.142846    3.699052   14.196242    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450599    1.485554   14.192786    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721071    3.696376   14.167683    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997503    4.441127   16.316299    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706510    2.203906   16.318376    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422531    4.447351   16.232625    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146460    2.200735   16.268483    ( 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    11.443542    5.932426   14.180422    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726827    8.152735   14.178025    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005338    5.906363   14.198703    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289491    8.153321   14.169800    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290153    6.654591   16.249994    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002897    8.857163   16.275072    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721302    6.659700   16.284304    ( 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    14.011310    1.469227   14.190828    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290377    3.694126   14.180465    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883687    4.451975   16.334194    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291422    2.204504   16.363016    ( 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     8.870258    5.915129   14.198225    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151875    8.150185   14.164450    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.436204    8.886959   16.244339    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155120    6.678811   16.267299    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858111    8.881406   16.235516    ( 0.0000,  0.0000,  0.0000)
 122 H      8.130886    1.706856   19.862956    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963094    2.965281   17.213549    ( 0.0000,  0.0000,  0.0000)
 124 H     14.440081    2.484689   20.027282    ( 0.0000,  0.0000,  0.0000)
 125 H     10.596539    4.691926   19.632942    ( 0.0000,  0.0000,  0.0000)
 126 H     11.884029    4.611418   18.616876    ( 0.0000,  0.0000,  0.0000)
 127 H      8.572776    3.865599   19.648220    ( 0.0000,  0.0000,  0.0000)
 128 H     12.452687    1.555823   20.284543    ( 0.0000,  0.0000,  0.0000)
 129 H     12.376257    3.140348   20.307606    ( 0.0000,  0.0000,  0.0000)
 130 H      8.610530    5.481593   19.702127    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070655    6.905276   18.582773    ( 0.0000,  0.0000,  0.0000)
 132 H     13.797553    6.764151   20.163512    ( 0.0000,  0.0000,  0.0000)
 133 H     10.731550    8.929866   19.647520    ( 0.0000,  0.0000,  0.0000)
 134 H     11.937666    8.961462   18.599721    ( 0.0000,  0.0000,  0.0000)
 135 H      8.531413    8.275393   19.715674    ( 0.0000,  0.0000,  0.0000)
 136 H      9.023255    9.282804   18.601033    ( 0.0000,  0.0000,  0.0000)
 137 H     12.306338    5.878094   20.094095    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348571    7.623343   20.116961    ( 0.0000,  0.0000,  0.0000)
 139 O     15.372092    2.559485   19.603538    ( 0.0000,  0.0000,  0.0000)
 140 O     11.699524    4.688151   19.601270    ( 0.0000,  0.0000,  0.0000)
 141 O      9.133683    0.192122   19.582131    ( 0.0000,  0.0000,  0.0000)
 142 O     12.912356    2.348933   20.639854    ( 0.0000,  0.0000,  0.0000)
 143 O     15.222433    6.860386   19.574945    ( 0.0000,  0.0000,  0.0000)
 144 O     11.758704    8.923068   19.582148    ( 0.0000,  0.0000,  0.0000)
 145 O      9.167587    4.689684   19.552903    ( 0.0000,  0.0000,  0.0000)
 146 O     12.805429    6.768604   20.497695    ( 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  14:33:23  -2.92   +inf  -537.458449    4             
iter:   2  14:34:20  -3.33  -2.57  -537.324143    3             
iter:   3  14:35:17  -4.04  -2.69  -537.163124    3             
iter:   4  14:36:14  -3.85  -3.00  -537.109972    4             
iter:   5  14:37:11  -4.28  -3.15  -537.095375    3             
iter:   6  14:38:08  -4.96  -3.27  -537.090735    2             
iter:   7  14:39:05  -4.79  -3.39  -537.086348    2             
iter:   8  14:40:02  -5.49  -3.60  -537.085471    3             
iter:   9  14:40:59  -5.84  -3.78  -537.085247    2             
iter:  10  14:41:57  -5.47  -3.71  -537.085029    3             
iter:  11  14:42:54  -6.80  -3.98  -537.084804    2             
iter:  12  14:43:51  -6.38  -4.11  -537.084744    2             
iter:  13  14:44:48  -6.65  -4.20  -537.084676    2             
iter:  14  14:45:45  -6.68  -4.34  -537.084666    2             
iter:  15  14:46:42  -6.87  -4.44  -537.084691    2             
iter:  16  14:47:39  -7.35  -4.48  -537.084634    2             
iter:  17  14:48:36  -7.43  -4.82  -537.084614    2             

Converged after 17 iterations.

Dipole moment: (79.785583, -31.945088, -0.821732) |e|*Ang

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

Kinetic:       -1210.826974
Potential:     +907.370944
External:        +0.000000
XC:            -255.031131
Entropy (-ST):   -1.054398
Local:          +21.929746
--------------------------
Free energy:   -537.611813
Extrapolated:  -537.084614

Fermi level: -2.67006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.80837    0.39975
  0   592     -2.72281    0.31445
  0   593     -2.67741    0.25919
  0   594     -2.62507    0.19469

  1   591     -2.80242    0.39489
  1   592     -2.74739    0.34212
  1   593     -2.72904    0.32167
  1   594     -2.67230    0.25280


No gap

Forces in eV/Ang:
  0 Cu   -0.00098    0.00055    0.03682
  1 Cu   -0.00502   -0.00030    0.04799
  2 Cu    0.00052   -0.00844    0.04142
  3 Cu    0.00733   -0.00136    0.02645
  4 Cu   -0.01763   -0.02400   -0.13215
  5 Cu   -0.00966    0.02981    0.02830
  6 Cu    0.03799   -0.00494   -0.01718
  7 Cu   -0.00881    0.00408   -0.08219
  8 Cu   -0.00006   -0.00149    0.00097
  9 Cu    0.00250   -0.00091    0.00836
 10 Cu    0.00386    0.00066    0.00695
 11 Cu   -0.00015    0.00325    0.01001
 12 Cu   -0.00084    0.00493    0.00381
 13 Cu    0.00254    0.00098   -0.00143
 14 Cu    0.00515    0.00039   -0.00777
 15 Cu    0.00423    0.00044   -0.00325
 16 Cu   -0.00027    0.00513    0.04894
 17 Cu    0.00879   -0.00036    0.03717
 18 Cu    0.00742    0.00176    0.03649
 19 Cu   -0.00544   -0.00378    0.03289
 20 Cu   -0.01691   -0.04504   -0.05857
 21 Cu   -0.00416    0.02235   -0.11166
 22 Cu   -0.00192   -0.00904   -0.03045
 23 Cu    0.00087    0.00001    0.00738
 24 Cu    0.00000    0.00596    0.00763
 25 Cu    0.00700    0.00241    0.01761
 26 Cu    0.00221    0.00345    0.01700
 27 Cu    0.00035    0.00363   -0.00523
 28 Cu    0.00615   -0.00205   -0.00160
 29 Cu    0.00276    0.00368   -0.02569
 30 Cu    0.00572    0.00260    0.04597
 31 Cu    0.00367   -0.00441    0.05099
 32 Cu    0.00717    0.01648   -0.09625
 33 Cu   -0.00662   -0.02340   -0.10231
 34 Cu    0.00231   -0.00716    0.00366
 35 Cu   -0.00378   -0.00490   -0.02267
 36 Cu    0.00283   -0.00087   -0.00352
 37 Cu   -0.00830    0.00839    0.00053
 38 Cu   -0.00450    0.00886    0.04042
 39 Cu   -0.00438    0.00597    0.05201
 40 Cu   -0.01256   -0.00400   -0.12103
 41 Cu    0.00761   -0.00795   -0.09730
 42 Cu    0.00797    0.00538   -0.07882
 43 Cu   -0.00235   -0.00142    0.00491
 44 Cu    0.00123   -0.00007    0.00842
 45 Cu    0.00533    0.00143   -0.00359
 46 Cu    0.00252    0.00127   -0.01099
 47 Cu    0.00280   -0.00000    0.00148
 48 H    -0.02708    0.00156    0.01614
 49 H    -0.00412   -0.00272   -0.00021
 50 H    -0.19001    0.02929    0.15035
 51 H     0.57783    0.05694   -0.02601
 52 H     0.02485   -0.00755    0.11615
 53 H     0.05343    0.00361   -0.00895
 54 H     0.01461    0.00029   -0.04673
 55 H     0.02669    0.10799    0.03707
 56 H     0.06475   -0.13258    0.05323
 57 H    -0.03131    0.05716   -0.01242
 58 H    -0.12793   -0.01450   -0.26868
 59 H     0.14071   -0.05001   -0.02213
 60 H     0.57543   -0.06578   -0.00287
 61 H    -0.00273    0.02020    0.27069
 62 H     0.00470   -0.03457    0.03810
 63 H    -0.01229   -0.01607    0.11874
 64 H     0.06698   -0.05552    0.16884
 65 H    -0.04597    0.20561    0.11766
 66 O     0.49997   -0.12158   -0.12849
 67 O    -0.56888    0.03865   -0.01063
 68 O     0.02576    0.08890   -0.16254
 69 O    -0.07222    0.04446   -0.12227
 70 O     0.14183    0.07792    0.34991
 71 O    -0.57453    0.02596   -0.20024
 72 O    -0.04286   -0.05074    0.05550
 73 O    -0.01692   -0.11091   -0.16961
 74 Cu   -0.00011    0.00020    0.04086
 75 Cu   -0.00506   -0.00274    0.04769
 76 Cu   -0.00023   -0.00391    0.03992
 77 Cu    0.00182   -0.00598    0.02494
 78 Cu   -0.05052   -0.00439   -0.08522
 79 Cu   -0.01209    0.03365    0.02492
 80 Cu    0.00401   -0.02783   -0.08005
 81 Cu   -0.01189    0.00142   -0.08954
 82 Cu    0.00572   -0.00356    0.01349
 83 Cu    0.01094   -0.00384   -0.01045
 84 Cu   -0.00382   -0.00531    0.01067
 85 Cu   -0.00125    0.00292    0.01166
 86 Cu   -0.00607    0.00079   -0.00102
 87 Cu   -0.00518    0.00453   -0.00180
 88 Cu    0.00485    0.00288    0.00841
 89 Cu    0.00093   -0.00035    0.00435
 90 Cu   -0.00045    0.00445    0.04903
 91 Cu    0.01089   -0.00021    0.03852
 92 Cu    0.00580    0.00551    0.03804
 93 Cu   -0.00584   -0.00111    0.03569
 94 Cu   -0.01377   -0.04541   -0.05752
 95 Cu    0.00066    0.01986   -0.11242
 96 Cu   -0.02140    0.00280   -0.09892
 97 Cu   -0.00533   -0.00255    0.01838
 98 Cu   -0.00347    0.00283    0.00543
 99 Cu    0.00147    0.00231    0.00264
100 Cu   -0.00056   -0.00086    0.00448
101 Cu    0.00204   -0.00073    0.00116
102 Cu   -0.00091   -0.00077   -0.00107
103 Cu   -0.00520   -0.00086   -0.00769
104 Cu   -0.00021    0.00101    0.04286
105 Cu    0.00045   -0.00011    0.05206
106 Cu    0.00727    0.01513   -0.09838
107 Cu   -0.00658    0.00127   -0.03451
108 Cu   -0.00587    0.00175   -0.00020
109 Cu   -0.00206   -0.00119    0.00174
110 Cu   -0.00287   -0.00239   -0.06163
111 Cu   -0.00229    0.00282   -0.00402
112 Cu   -0.00367    0.00757    0.04171
113 Cu   -0.00190    0.00483    0.05133
114 Cu   -0.01162   -0.04439   -0.07732
115 Cu    0.00947   -0.00719   -0.10151
116 Cu   -0.01046   -0.00355   -0.02341
117 Cu    0.00141    0.01334   -0.01555
118 Cu    0.00250    0.00024    0.01443
119 Cu   -0.00650    0.00014   -0.00083
120 Cu    0.00263    0.00484    0.00447
121 Cu   -0.00123   -0.00137    0.01236
122 H    -0.13952    0.23672   -0.05786
123 H    -0.00018    0.00133   -0.00621
124 H     0.00136   -0.01813    0.00877
125 H     0.46444    0.04003    0.05999
126 H     0.02813    0.06618    0.32109
127 H    -0.14802   -0.20053    0.06112
128 H    -0.29642   -0.46394   -0.20527
129 H     0.26648   -0.38217    0.17380
130 H    -0.61273    0.85418    0.14449
131 H     0.00538   -0.02502    0.06353
132 H    -0.18235    0.05184    0.07810
133 H    -0.12691    0.03245    0.01031
134 H    -0.01164    0.01303    0.02705
135 H    -0.07949   -0.08471   -0.01975
136 H     0.01688   -0.05719    0.27552
137 H     0.04315    0.13465    0.05808
138 H    -0.05326    0.18178   -0.05234
139 O    -0.03899    0.02753   -0.02507
140 O    -0.52067   -0.07201   -0.34951
141 O     0.00121    0.17724   -0.27398
142 O    -0.00537    0.94204    0.03396
143 O     0.02979   -0.07344   -0.05532
144 O     0.18328    0.03098   -0.07946
145 O     0.82997   -0.68295   -0.15875
146 O     0.15020   -0.55091   -0.07304

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137269    1.484599   14.203847    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440984    3.692447   14.169910    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740314    1.483879   14.196073    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009742    3.697679   14.169187    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276015    4.440663   16.310997    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991506    2.206187   16.318638    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.692578    4.444893   16.237217    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428782    2.205108   16.268794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727262    5.931806   14.183931    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013270    8.152487   14.179493    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290095    5.906887   14.197599    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579062    8.153274   14.167297    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573641    6.658632   16.238374    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285953    8.860852   16.267178    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998079    6.658234   16.282786    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301344    1.474405   14.191301    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590444    3.700268   14.211571    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161519    4.447224   16.228648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581522    2.200531   16.380662    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157202    5.929342   14.171824    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439062    8.149525   14.168581    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713827    8.885568   16.242274    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429846    6.670727   16.278439    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142739    8.880272   16.244203    ( 0.0000,  0.0000,  0.0000)
  48 H      0.438398    1.717122   19.837351    ( 0.0000,  0.0000,  0.0000)
  49 H      6.249289    2.970817   17.212626    ( 0.0000,  0.0000,  0.0000)
  50 H      6.710058    2.450748   20.021574    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001405    4.583063   19.673456    ( 0.0000,  0.0000,  0.0000)
  52 H      4.159359    4.565649   18.585345    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735643    3.801671   19.695056    ( 0.0000,  0.0000,  0.0000)
  54 H      1.354773    4.719712   18.551224    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757716    1.541505   20.282602    ( 0.0000,  0.0000,  0.0000)
  56 H      4.714299    3.126495   20.303916    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372561    5.999169   19.682099    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357039    6.941912   18.614821    ( 0.0000,  0.0000,  0.0000)
  59 H      6.576978    6.892415   20.049779    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029319    9.015481   19.636973    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206853    8.997947   18.570234    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804155    8.262557   19.720280    ( 0.0000,  0.0000,  0.0000)
  63 H      1.277647    9.227981   18.582053    ( 0.0000,  0.0000,  0.0000)
  64 H      4.766714    5.985769   20.223830    ( 0.0000,  0.0000,  0.0000)
  65 H      4.740173    7.571235   20.227490    ( 0.0000,  0.0000,  0.0000)
  66 O      7.631856    2.520544   19.572996    ( 0.0000,  0.0000,  0.0000)
  67 O      4.014500    4.573669   19.567484    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335149    0.207413   19.574243    ( 0.0000,  0.0000,  0.0000)
  69 O      5.212741    2.341556   20.672620    ( 0.0000,  0.0000,  0.0000)
  70 O      7.547650    6.954756   19.588854    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043263    9.008705   19.551530    ( 0.0000,  0.0000,  0.0000)
  72 O      1.302151    4.688386   19.548879    ( 0.0000,  0.0000,  0.0000)
  73 O      5.235382    6.786854   20.621099    ( 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     8.846894    1.486894   14.203550    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.142653    3.698850   14.195762    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451251    1.484985   14.193369    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721726    3.696165   14.167808    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997186    4.441237   16.317548    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706396    2.203565   16.319437    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422299    4.446766   16.231780    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146375    2.200245   16.267369    ( 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    11.443275    5.932581   14.181365    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726761    8.152513   14.178858    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005112    5.906774   14.199484    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289377    8.153565   14.170466    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289957    6.654519   16.250592    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002348    8.857061   16.275773    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720800    6.659643   16.285865    ( 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    14.011206    1.469210   14.191247    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290354    3.694406   14.180744    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882333    4.451356   16.332870    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291248    2.204659   16.362764    ( 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     8.870443    5.915370   14.198215    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152129    8.150454   14.165016    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435947    8.886658   16.245478    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154551    6.679028   16.267882    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857971    8.881547   16.235893    ( 0.0000,  0.0000,  0.0000)
 122 H      8.132193    1.706454   19.861033    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963866    2.964684   17.213691    ( 0.0000,  0.0000,  0.0000)
 124 H     14.442990    2.483922   20.029815    ( 0.0000,  0.0000,  0.0000)
 125 H     10.609833    4.691757   19.633307    ( 0.0000,  0.0000,  0.0000)
 126 H     11.880747    4.610008   18.621209    ( 0.0000,  0.0000,  0.0000)
 127 H      8.564803    3.855906   19.649712    ( 0.0000,  0.0000,  0.0000)
 128 H     12.452681    1.550137   20.281807    ( 0.0000,  0.0000,  0.0000)
 129 H     12.383114    3.134588   20.305975    ( 0.0000,  0.0000,  0.0000)
 130 H      8.599100    5.484349   19.698230    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071781    6.906621   18.583495    ( 0.0000,  0.0000,  0.0000)
 132 H     13.797837    6.769448   20.163815    ( 0.0000,  0.0000,  0.0000)
 133 H     10.725889    8.931237   19.645911    ( 0.0000,  0.0000,  0.0000)
 134 H     11.934550    8.960226   18.597606    ( 0.0000,  0.0000,  0.0000)
 135 H      8.529101    8.272528   19.716077    ( 0.0000,  0.0000,  0.0000)
 136 H      9.020763    9.275771   18.600100    ( 0.0000,  0.0000,  0.0000)
 137 H     12.315862    5.888092   20.099583    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348905    7.627662   20.114547    ( 0.0000,  0.0000,  0.0000)
 139 O     15.373095    2.559044   19.604455    ( 0.0000,  0.0000,  0.0000)
 140 O     11.681294    4.683633   19.594686    ( 0.0000,  0.0000,  0.0000)
 141 O      9.136974    0.190083   19.576575    ( 0.0000,  0.0000,  0.0000)
 142 O     12.914607    2.352925   20.638922    ( 0.0000,  0.0000,  0.0000)
 143 O     15.224626    6.861519   19.573775    ( 0.0000,  0.0000,  0.0000)
 144 O     11.760898    8.922758   19.581939    ( 0.0000,  0.0000,  0.0000)
 145 O      9.171626    4.680991   19.555214    ( 0.0000,  0.0000,  0.0000)
 146 O     12.810109    6.761411   20.492305    ( 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  14:50:12  -3.26   +inf  -537.307779    4             
iter:   2  14:51:09  -3.66  -2.74  -537.237938    3             
iter:   3  14:52:06  -4.38  -2.85  -537.166810    3             
iter:   4  14:53:03  -4.22  -3.17  -537.141214    3             
iter:   5  14:54:00  -4.63  -3.33  -537.133207    2             
iter:   6  14:54:57  -5.29  -3.43  -537.131275    3             
iter:   7  14:55:54  -5.40  -3.53  -537.129708    2             
iter:   8  14:56:51  -5.49  -3.80  -537.129589    3             
iter:   9  14:57:49  -6.06  -3.94  -537.129638    2             
iter:  10  14:58:46  -6.05  -3.84  -537.128804    3             
iter:  11  14:59:43  -6.52  -4.17  -537.128669    2             
iter:  12  15:00:40  -6.55  -4.26  -537.128608    2             
iter:  13  15:01:37  -6.56  -4.24  -537.128701    2             
iter:  14  15:02:34  -6.95  -4.51  -537.128723    2             
iter:  15  15:03:32  -7.21  -4.66  -537.128676    2             
iter:  16  15:04:29  -7.60  -4.75  -537.128694    2             

Converged after 16 iterations.

Dipole moment: (79.696777, -31.993077, -0.792360) |e|*Ang

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

Kinetic:       -1209.649997
Potential:     +906.578910
External:        +0.000000
XC:            -255.458795
Entropy (-ST):   -1.054425
Local:          +21.928401
--------------------------
Free energy:   -537.655906
Extrapolated:  -537.128694

Fermi level: -2.65885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79711    0.39970
  0   592     -2.71139    0.31421
  0   593     -2.66637    0.25940
  0   594     -2.61398    0.19483

  1   591     -2.79145    0.39508
  1   592     -2.73596    0.34187
  1   593     -2.71781    0.32164
  1   594     -2.66147    0.25327


No gap

Forces in eV/Ang:
  0 Cu   -0.00021    0.00047    0.03730
  1 Cu   -0.00430   -0.00042    0.04771
  2 Cu    0.00047   -0.00829    0.04162
  3 Cu    0.00761   -0.00135    0.02668
  4 Cu   -0.01851   -0.02458   -0.12771
  5 Cu   -0.00893    0.02985    0.03315
  6 Cu    0.03542   -0.00586   -0.01836
  7 Cu   -0.01072    0.00247   -0.07890
  8 Cu    0.00069   -0.00175    0.00171
  9 Cu    0.00188   -0.00034    0.00587
 10 Cu    0.00104   -0.00045    0.00105
 11 Cu   -0.00035    0.00449    0.00820
 12 Cu    0.00183    0.00990    0.00623
 13 Cu    0.00225    0.00370    0.00081
 14 Cu    0.00610    0.00151   -0.00551
 15 Cu    0.00175    0.00024   -0.00070
 16 Cu    0.00036    0.00535    0.04817
 17 Cu    0.00922   -0.00007    0.03594
 18 Cu    0.00807    0.00181    0.03668
 19 Cu   -0.00452   -0.00367    0.03293
 20 Cu   -0.01748   -0.04465   -0.05403
 21 Cu   -0.00437    0.02274   -0.10712
 22 Cu   -0.00257   -0.00670   -0.03175
 23 Cu   -0.00079   -0.00134    0.00375
 24 Cu   -0.00006    0.00538    0.00204
 25 Cu    0.00648    0.00317    0.01471
 26 Cu    0.00128   -0.00237    0.01548
 27 Cu   -0.00096    0.00080   -0.00045
 28 Cu    0.00738   -0.00637   -0.00123
 29 Cu    0.00470   -0.00021   -0.02197
 30 Cu    0.00652    0.00248    0.04532
 31 Cu    0.00424   -0.00475    0.04960
 32 Cu    0.00723    0.01600   -0.09677
 33 Cu   -0.00582   -0.02316   -0.09791
 34 Cu    0.00227   -0.00395    0.00400
 35 Cu   -0.00661   -0.00243   -0.01019
 36 Cu    0.00254   -0.00069   -0.00374
 37 Cu   -0.00291    0.00873    0.00530
 38 Cu   -0.00477    0.00882    0.04082
 39 Cu   -0.00393    0.00597    0.05255
 40 Cu   -0.01242   -0.00380   -0.11607
 41 Cu    0.00818   -0.00789   -0.09180
 42 Cu    0.00857    0.00566   -0.07294
 43 Cu   -0.00278   -0.00175    0.00421
 44 Cu   -0.00005    0.00097    0.00649
 45 Cu    0.00283    0.00019   -0.00085
 46 Cu    0.00045    0.00083   -0.00552
 47 Cu    0.00014   -0.00033    0.00107
 48 H    -0.02304    0.00326    0.01245
 49 H    -0.00805    0.00090   -0.00248
 50 H     0.00714    0.02299    0.04015
 51 H     0.16015    0.02121   -0.01432
 52 H     0.00953   -0.02163   -0.05069
 53 H     0.02244   -0.04588   -0.00491
 54 H     0.00670   -0.00572   -0.02784
 55 H    -0.01807    0.03161    0.00257
 56 H     0.00653   -0.04476    0.01434
 57 H     0.00847    0.00053   -0.00771
 58 H    -0.06948   -0.00383   -0.00123
 59 H     0.19018   -0.04397   -0.08493
 60 H     0.15863   -0.03471   -0.00747
 61 H     0.00114    0.02965   -0.00515
 62 H     0.02066   -0.00554    0.02698
 63 H    -0.02165   -0.00513    0.02008
 64 H     0.07229    0.00142    0.15201
 65 H     0.00926    0.04799    0.15177
 66 O     0.17695    0.02735   -0.04159
 67 O    -0.10036    0.07786    0.16675
 68 O    -0.01518    0.04438   -0.03988
 69 O     0.02910    0.02688   -0.04284
 70 O     0.04390    0.04456    0.10906
 71 O    -0.09910   -0.02563    0.10943
 72 O    -0.02136    0.03095    0.03873
 73 O    -0.11704    0.00017   -0.05222
 74 Cu   -0.00073    0.00018    0.03999
 75 Cu   -0.00588   -0.00299    0.04687
 76 Cu    0.00004   -0.00398    0.03860
 77 Cu    0.00178   -0.00636    0.02325
 78 Cu   -0.04967   -0.00482   -0.08423
 79 Cu   -0.01149    0.03363    0.02551
 80 Cu    0.00425   -0.02798   -0.07793
 81 Cu   -0.01175    0.00081   -0.08744
 82 Cu    0.00518   -0.00465    0.01017
 83 Cu    0.01311   -0.00273   -0.00890
 84 Cu   -0.00449   -0.00277    0.00852
 85 Cu   -0.00305    0.00370    0.01184
 86 Cu   -0.00381    0.00058   -0.00256
 87 Cu   -0.00380    0.00307   -0.00302
 88 Cu    0.00093    0.00493    0.01718
 89 Cu    0.00020    0.00049    0.01233
 90 Cu   -0.00121    0.00437    0.04869
 91 Cu    0.01022   -0.00034    0.03850
 92 Cu    0.00534    0.00552    0.03697
 93 Cu   -0.00680   -0.00092    0.03534
 94 Cu   -0.01389   -0.04531   -0.05386
 95 Cu    0.00011    0.02036   -0.10874
 96 Cu   -0.02153    0.00350   -0.09433
 97 Cu   -0.00317   -0.00326    0.01378
 98 Cu   -0.00140    0.00321    0.00358
 99 Cu    0.00375    0.00055    0.00136
100 Cu    0.00091   -0.00162    0.00481
101 Cu    0.00179    0.00158    0.00096
102 Cu    0.00164   -0.00071    0.00006
103 Cu   -0.00328    0.00051   -0.00382
104 Cu   -0.00139    0.00121    0.04255
105 Cu   -0.00028   -0.00000    0.05197
106 Cu    0.00753    0.01494   -0.09508
107 Cu   -0.00500    0.00004   -0.03882
108 Cu   -0.00301    0.00089    0.00095
109 Cu   -0.00061   -0.00099    0.00320
110 Cu    0.00018    0.00114   -0.04852
111 Cu   -0.00098   -0.00012   -0.00580
112 Cu   -0.00344    0.00763    0.04015
113 Cu   -0.00210    0.00513    0.05021
114 Cu   -0.01160   -0.04343   -0.07595
115 Cu    0.00958   -0.00772   -0.09886
116 Cu   -0.00931   -0.00273   -0.02379
117 Cu   -0.00123    0.01316   -0.01172
118 Cu    0.00076   -0.00133    0.01369
119 Cu   -0.00613   -0.00027   -0.00141
120 Cu    0.00064    0.00271    0.00796
121 Cu   -0.00040   -0.00462    0.01034
122 H    -0.06631    0.09999   -0.00865
123 H    -0.00258    0.00292   -0.00315
124 H    -0.02097   -0.01493    0.01181
125 H     0.00782    0.00168    0.01878
126 H     0.01591    0.02729    0.03842
127 H     0.02586    0.00149    0.02483
128 H    -0.11038   -0.13301   -0.06518
129 H     0.05613   -0.10488    0.06134
130 H    -0.19875    0.27195    0.03576
131 H    -0.00079   -0.02309   -0.00383
132 H    -0.00530   -0.02285    0.00744
133 H     0.03390    0.02026    0.01643
134 H     0.01066    0.00820    0.04225
135 H    -0.01028   -0.01134   -0.03526
136 H     0.00645   -0.00979    0.09315
137 H    -0.05381   -0.04749   -0.03384
138 H    -0.01339    0.02556    0.00036
139 O    -0.01179    0.01564   -0.03014
140 O     0.13684   -0.04127   -0.03104
141 O    -0.03220    0.04984   -0.06084
142 O    -0.00519    0.32273    0.01610
143 O    -0.01573   -0.00962    0.01845
144 O     0.00795   -0.00938   -0.06307
145 O     0.07897   -0.23986   -0.03442
146 O     0.00800   -0.04117    0.03496

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137552    1.484293   14.203972    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441352    3.692405   14.170412    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740384    1.483741   14.195757    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009911    3.698448   14.170223    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276786    4.442462   16.312992    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991534    2.206810   16.318308    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.693272    4.445093   16.236575    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428883    2.205067   16.268503    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727025    5.931593   14.183949    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013317    8.153332   14.179034    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291054    5.907450   14.198718    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579194    8.152374   14.168854    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573767    6.658233   16.240138    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286917    8.859790   16.266985    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998501    6.658198   16.280018    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301825    1.474216   14.192014    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589201    3.699977   14.210674    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161997    4.447088   16.228354    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581718    2.202146   16.381758    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156881    5.929024   14.172140    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439127    8.149761   14.169359    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713971    8.885704   16.242475    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429643    6.670876   16.277862    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142916    8.880300   16.244440    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435349    1.718376   19.838346    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247425    2.971474   17.212067    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719944    2.457263   20.019446    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011941    4.585032   19.676049    ( 0.0000,  0.0000,  0.0000)
  52 H      4.159948    4.560333   18.592643    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739150    3.796085   19.694283    ( 0.0000,  0.0000,  0.0000)
  54 H      1.354785    4.719360   18.551401    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756949    1.543903   20.284577    ( 0.0000,  0.0000,  0.0000)
  56 H      4.716068    3.125211   20.306467    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374331    5.999049   19.681908    ( 0.0000,  0.0000,  0.0000)
  58 H      7.349716    6.942949   18.619740    ( 0.0000,  0.0000,  0.0000)
  59 H      6.598664    6.886975   20.043002    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039848    9.011892   19.639931    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206906    9.004649   18.578672    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807191    8.261971   19.724463    ( 0.0000,  0.0000,  0.0000)
  63 H      1.272213    9.227490   18.581033    ( 0.0000,  0.0000,  0.0000)
  64 H      4.766965    5.985198   20.240970    ( 0.0000,  0.0000,  0.0000)
  65 H      4.732177    7.575960   20.245962    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644947    2.531858   19.576618    ( 0.0000,  0.0000,  0.0000)
  67 O      4.017747    4.590313   19.575382    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332581    0.212962   19.572319    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218946    2.342163   20.665831    ( 0.0000,  0.0000,  0.0000)
  70 O      7.566715    6.952161   19.589060    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046323    9.000401   19.558057    ( 0.0000,  0.0000,  0.0000)
  72 O      1.299218    4.690368   19.549429    ( 0.0000,  0.0000,  0.0000)
  73 O      5.232184    6.789584   20.631706    ( 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     8.847569    1.486201   14.204567    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.144828    3.698471   14.194210    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450273    1.484990   14.194167    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720844    3.696881   14.169593    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996703    4.441352   16.316729    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705832    2.204252   16.318885    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422045    4.447674   16.234842    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146380    2.200875   16.269953    ( 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    11.442933    5.932029   14.182792    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726590    8.152960   14.178915    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005695    5.906630   14.199408    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289627    8.153219   14.170836    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290319    6.654728   16.250894    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002811    8.856960   16.275772    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720501    6.659589   16.284745    ( 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    14.010896    1.469298   14.191112    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290357    3.694224   14.181111    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882942    4.451683   16.323844    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291359    2.204607   16.361937    ( 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     8.870093    5.917405   14.195858    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152000    8.150001   14.166578    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435143    8.886730   16.245200    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154691    6.678830   16.269053    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858043    8.880871   16.237589    ( 0.0000,  0.0000,  0.0000)
 122 H      8.126941    1.715728   19.861001    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963205    2.965287   17.213242    ( 0.0000,  0.0000,  0.0000)
 124 H     14.440297    2.483471   20.029424    ( 0.0000,  0.0000,  0.0000)
 125 H     10.612675    4.688626   19.637606    ( 0.0000,  0.0000,  0.0000)
 126 H     11.886954    4.613553   18.617703    ( 0.0000,  0.0000,  0.0000)
 127 H      8.564801    3.857608   19.654255    ( 0.0000,  0.0000,  0.0000)
 128 H     12.446567    1.548879   20.280308    ( 0.0000,  0.0000,  0.0000)
 129 H     12.381316    3.133538   20.309796    ( 0.0000,  0.0000,  0.0000)
 130 H      8.584335    5.495617   19.701565    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071236    6.903595   18.584465    ( 0.0000,  0.0000,  0.0000)
 132 H     13.797287    6.764329   20.164246    ( 0.0000,  0.0000,  0.0000)
 133 H     10.732847    8.933173   19.648925    ( 0.0000,  0.0000,  0.0000)
 134 H     11.938489    8.961920   18.598808    ( 0.0000,  0.0000,  0.0000)
 135 H      8.529293    8.272031   19.712316    ( 0.0000,  0.0000,  0.0000)
 136 H      9.022310    9.278473   18.605313    ( 0.0000,  0.0000,  0.0000)
 137 H     12.305512    5.877849   20.092237    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347961    7.628057   20.115699    ( 0.0000,  0.0000,  0.0000)
 139 O     15.369800    2.560045   19.601968    ( 0.0000,  0.0000,  0.0000)
 140 O     11.702192    4.682001   19.598191    ( 0.0000,  0.0000,  0.0000)
 141 O      9.129484    0.197788   19.577700    ( 0.0000,  0.0000,  0.0000)
 142 O     12.910830    2.366188   20.640212    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221844    6.859153   19.573874    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761531    8.922359   19.578933    ( 0.0000,  0.0000,  0.0000)
 145 O      9.165702    4.684573   19.551598    ( 0.0000,  0.0000,  0.0000)
 146 O     12.808996    6.761864   20.499280    ( 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  15:06:04  -3.41   +inf  -537.168165    3             
iter:   2  15:07:01  -4.54  -3.13  -537.160578    3             
iter:   3  15:07:58  -5.02  -3.21  -537.154544    3             
iter:   4  15:08:55  -4.24  -3.26  -537.141983    3             
iter:   5  15:09:53  -5.58  -3.45  -537.139495    3             
iter:   6  15:10:50  -5.43  -3.60  -537.138672    3             
iter:   7  15:11:47  -5.63  -3.75  -537.137983    2             
iter:   8  15:12:44  -5.80  -3.86  -537.137543    3             
iter:   9  15:13:41  -6.13  -4.12  -537.137476    3             
iter:  10  15:14:38  -6.58  -4.08  -537.137473    3             
iter:  11  15:15:35  -6.88  -4.34  -537.137451    2             
iter:  12  15:16:32  -6.66  -4.42  -537.137621    2             
iter:  13  15:17:29  -7.12  -4.35  -537.137505    2             
iter:  14  15:18:27  -7.13  -4.65  -537.137429    2             
iter:  15  15:19:24  -7.64  -4.87  -537.137408    2             

Converged after 15 iterations.

Dipole moment: (80.097565, -31.660200, -0.798714) |e|*Ang

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

Kinetic:       -1209.291190
Potential:     +906.200107
External:        +0.000000
XC:            -255.453168
Entropy (-ST):   -1.054663
Local:          +21.934175
--------------------------
Free energy:   -537.664739
Extrapolated:  -537.137408

Fermi level: -2.66146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79977    0.39974
  0   592     -2.71371    0.31386
  0   593     -2.66906    0.25950
  0   594     -2.61660    0.19485

  1   591     -2.79387    0.39493
  1   592     -2.73876    0.34208
  1   593     -2.72076    0.32203
  1   594     -2.66371    0.25281


No gap

Forces in eV/Ang:
  0 Cu   -0.00005    0.00080    0.03569
  1 Cu   -0.00444   -0.00072    0.04674
  2 Cu    0.00075   -0.00813    0.04045
  3 Cu    0.00786   -0.00149    0.02570
  4 Cu   -0.01709   -0.02406   -0.12768
  5 Cu   -0.00871    0.02947    0.03130
  6 Cu    0.03393   -0.00705   -0.01908
  7 Cu   -0.00945    0.00419   -0.08135
  8 Cu   -0.00066   -0.00026   -0.00099
  9 Cu    0.00085   -0.00201    0.00081
 10 Cu    0.00414    0.00248    0.00310
 11 Cu    0.00129   -0.00037    0.00184
 12 Cu   -0.00227    0.00219   -0.00158
 13 Cu   -0.00006   -0.00164   -0.00193
 14 Cu    0.00333    0.00029   -0.00252
 15 Cu    0.00534    0.00049   -0.00109
 16 Cu   -0.00023    0.00469    0.04731
 17 Cu    0.00877   -0.00006    0.03510
 18 Cu    0.00800    0.00150    0.03535
 19 Cu   -0.00502   -0.00352    0.03137
 20 Cu   -0.01603   -0.04415   -0.05272
 21 Cu   -0.00267    0.02221   -0.10611
 22 Cu   -0.00471   -0.00762   -0.03506
 23 Cu    0.00109    0.00216    0.00069
 24 Cu   -0.00049    0.00304    0.00240
 25 Cu    0.00154   -0.00059    0.00459
 26 Cu    0.00150    0.00670    0.00433
 27 Cu    0.00168    0.00360   -0.00379
 28 Cu    0.00176    0.00232   -0.00084
 29 Cu    0.00176    0.00397   -0.01487
 30 Cu    0.00572    0.00312    0.04450
 31 Cu    0.00326   -0.00478    0.04901
 32 Cu    0.00737    0.01601   -0.09259
 33 Cu   -0.00548   -0.02321   -0.09824
 34 Cu    0.00098   -0.00310    0.00050
 35 Cu    0.00123   -0.00343   -0.01379
 36 Cu    0.00149   -0.00064   -0.00154
 37 Cu   -0.00546    0.00214   -0.00365
 38 Cu   -0.00432    0.00869    0.03936
 39 Cu   -0.00379    0.00607    0.05089
 40 Cu   -0.01192   -0.00363   -0.11644
 41 Cu    0.00741   -0.00723   -0.09348
 42 Cu    0.00815    0.00509   -0.07437
 43 Cu    0.00016   -0.00084    0.00057
 44 Cu    0.00134   -0.00064    0.00150
 45 Cu    0.00563    0.00227   -0.00538
 46 Cu    0.00344    0.00036   -0.00749
 47 Cu    0.00219    0.00009   -0.00276
 48 H    -0.02646    0.01478   -0.00821
 49 H    -0.00385    0.00023    0.00298
 50 H     0.02141    0.07483   -0.00115
 51 H    -0.09802    0.04868    0.04881
 52 H     0.04004   -0.00414   -0.02389
 53 H     0.00971    0.03674   -0.00801
 54 H     0.00705    0.00037   -0.00168
 55 H    -0.02666   -0.02979   -0.01599
 56 H    -0.02714    0.04878   -0.01202
 57 H    -0.01054   -0.01130   -0.00303
 58 H     0.02803   -0.00158   -0.04043
 59 H     0.16080   -0.00262    0.06233
 60 H    -0.10358   -0.02341    0.03603
 61 H     0.04809    0.01462   -0.10134
 62 H     0.05990    0.10212   -0.00438
 63 H    -0.02455    0.00064   -0.02585
 64 H     0.02887    0.02998    0.11395
 65 H     0.04956   -0.03976    0.13094
 66 O    -0.10249    0.20177   -0.09058
 67 O     0.10746    0.00339    0.04702
 68 O    -0.05011   -0.11086    0.04679
 69 O     0.09458    0.00348    0.01510
 70 O    -0.08763    0.00642    0.04383
 71 O     0.07984    0.04573    0.14059
 72 O     0.00080   -0.06388    0.01248
 73 O    -0.00156    0.04521   -0.07130
 74 Cu   -0.00030    0.00060    0.03930
 75 Cu   -0.00554   -0.00333    0.04643
 76 Cu   -0.00064   -0.00359    0.03811
 77 Cu    0.00159   -0.00641    0.02309
 78 Cu   -0.04707   -0.00647   -0.08502
 79 Cu   -0.01191    0.03300    0.02838
 80 Cu    0.00311   -0.02702   -0.07619
 81 Cu   -0.01268    0.00145   -0.08757
 82 Cu    0.00128    0.00053    0.00917
 83 Cu    0.00111   -0.00207   -0.00221
 84 Cu   -0.00012   -0.00293    0.00362
 85 Cu    0.00209   -0.00056    0.00184
 86 Cu   -0.00170    0.00077   -0.00032
 87 Cu   -0.00102    0.00075   -0.00071
 88 Cu    0.00331    0.00043    0.00019
 89 Cu    0.00037   -0.00069   -0.00182
 90 Cu   -0.00045    0.00440    0.04774
 91 Cu    0.01061   -0.00019    0.03743
 92 Cu    0.00541    0.00510    0.03627
 93 Cu   -0.00593   -0.00061    0.03414
 94 Cu   -0.01329   -0.04438   -0.05448
 95 Cu   -0.00059    0.01971   -0.10621
 96 Cu   -0.02092    0.00299   -0.09638
 97 Cu   -0.00227   -0.00001    0.00778
 98 Cu   -0.00150    0.00077    0.00152
 99 Cu   -0.00081    0.00241    0.00080
100 Cu   -0.00090    0.00113    0.00102
101 Cu    0.00004   -0.00151   -0.00363
102 Cu   -0.00309    0.00081   -0.00423
103 Cu   -0.00075    0.00188   -0.00598
104 Cu   -0.00074    0.00117    0.04149
105 Cu    0.00048   -0.00029    0.05081
106 Cu    0.00743    0.01471   -0.09577
107 Cu   -0.00612   -0.00194   -0.03824
108 Cu   -0.00385    0.00157   -0.00077
109 Cu   -0.00132   -0.00189   -0.00090
110 Cu   -0.00217    0.00026   -0.02613
111 Cu   -0.00452    0.00298   -0.00204
112 Cu   -0.00412    0.00732    0.03979
113 Cu   -0.00254    0.00517    0.04931
114 Cu   -0.01186   -0.03929   -0.07750
115 Cu    0.00839   -0.00786   -0.09534
116 Cu   -0.00818   -0.00250   -0.02637
117 Cu    0.00251    0.00298   -0.00559
118 Cu    0.00146    0.00151    0.00332
119 Cu   -0.00067    0.00090   -0.00017
120 Cu   -0.00001    0.00394   -0.00092
121 Cu   -0.00220    0.00083    0.00522
122 H     0.16790   -0.17797    0.06998
123 H    -0.00041    0.00108   -0.00600
124 H    -0.02078    0.02932    0.00579
125 H     0.29273    0.02869    0.02498
126 H     0.03385    0.04102    0.15971
127 H     0.00626   -0.03729    0.02382
128 H     0.14701    0.31033    0.13732
129 H    -0.19649    0.30879   -0.11601
130 H     0.08062   -0.07190   -0.03986
131 H    -0.01126   -0.01444   -0.03704
132 H    -0.10397    0.00396    0.04947
133 H    -0.10548    0.03186   -0.00933
134 H     0.00742    0.01419   -0.09121
135 H     0.03589    0.07029   -0.02813
136 H    -0.01897    0.04515   -0.12899
137 H     0.08467    0.10245    0.06687
138 H     0.07316   -0.07186    0.05991
139 O    -0.00576   -0.03196   -0.00250
140 O    -0.36472    0.01910   -0.18324
141 O    -0.01109   -0.09229    0.16260
142 O     0.01850   -0.64817   -0.00752
143 O     0.04356    0.00239    0.04068
144 O     0.12078    0.03832    0.09777
145 O     0.04438    0.13785    0.04622
146 O    -0.11256   -0.18150   -0.16739

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137448    1.484406   14.203926    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441217    3.692421   14.170228    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740359    1.483792   14.195873    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009849    3.698165   14.169842    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276503    4.441801   16.312259    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991524    2.206581   16.318429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.693017    4.445020   16.236811    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428846    2.205082   16.268610    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727112    5.931671   14.183943    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013300    8.153022   14.179203    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290702    5.907243   14.198307    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579145    8.152705   14.168282    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573720    6.658380   16.239490    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286562    8.860180   16.267056    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998346    6.658211   16.281035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301649    1.474285   14.191752    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589658    3.700084   14.211004    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161821    4.447138   16.228462    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581646    2.201553   16.381355    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156998    5.929141   14.172024    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439103    8.149674   14.169073    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713918    8.885654   16.242401    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429718    6.670821   16.278074    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142851    8.880290   16.244353    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436469    1.717916   19.837981    ( 0.0000,  0.0000,  0.0000)
  49 H      6.248110    2.971233   17.212272    ( 0.0000,  0.0000,  0.0000)
  50 H      6.716312    2.454869   20.020228    ( 0.0000,  0.0000,  0.0000)
  51 H      3.008070    4.584309   19.675097    ( 0.0000,  0.0000,  0.0000)
  52 H      4.159732    4.562286   18.589961    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737862    3.798138   19.694567    ( 0.0000,  0.0000,  0.0000)
  54 H      1.354780    4.719489   18.551336    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757231    1.543022   20.283851    ( 0.0000,  0.0000,  0.0000)
  56 H      4.715418    3.125683   20.305530    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373681    5.999093   19.681978    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352406    6.942568   18.617933    ( 0.0000,  0.0000,  0.0000)
  59 H      6.590697    6.888973   20.045491    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035980    9.013211   19.638844    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206886    9.002186   18.575572    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806076    8.262186   19.722926    ( 0.0000,  0.0000,  0.0000)
  63 H      1.274209    9.227670   18.581408    ( 0.0000,  0.0000,  0.0000)
  64 H      4.766873    5.985408   20.234673    ( 0.0000,  0.0000,  0.0000)
  65 H      4.735115    7.574224   20.239176    ( 0.0000,  0.0000,  0.0000)
  66 O      7.640138    2.527701   19.575287    ( 0.0000,  0.0000,  0.0000)
  67 O      4.016554    4.584198   19.572481    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333524    0.210923   19.573026    ( 0.0000,  0.0000,  0.0000)
  69 O      5.216666    2.341940   20.668325    ( 0.0000,  0.0000,  0.0000)
  70 O      7.559711    6.953114   19.588984    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045199    9.003452   19.555659    ( 0.0000,  0.0000,  0.0000)
  72 O      1.300296    4.689640   19.549227    ( 0.0000,  0.0000,  0.0000)
  73 O      5.233359    6.788581   20.627809    ( 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     8.847321    1.486456   14.204193    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.144029    3.698610   14.194780    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450632    1.484988   14.193874    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721168    3.696618   14.168937    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996881    4.441310   16.317030    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706039    2.204000   16.319088    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422138    4.447340   16.233717    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146378    2.200643   16.269004    ( 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    11.443059    5.932232   14.182268    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726653    8.152796   14.178894    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005481    5.906683   14.199436    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289535    8.153346   14.170700    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290186    6.654651   16.250783    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002641    8.856997   16.275772    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720611    6.659609   16.285156    ( 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    14.011010    1.469266   14.191162    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290356    3.694291   14.180976    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882718    4.451563   16.327160    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291318    2.204626   16.362241    ( 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     8.870222    5.916658   14.196724    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152048    8.150167   14.166004    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435439    8.886703   16.245302    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154640    6.678903   16.268623    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858017    8.881119   16.236966    ( 0.0000,  0.0000,  0.0000)
 122 H      8.128871    1.712321   19.861012    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963448    2.965066   17.213407    ( 0.0000,  0.0000,  0.0000)
 124 H     14.441287    2.483637   20.029568    ( 0.0000,  0.0000,  0.0000)
 125 H     10.611631    4.689776   19.636027    ( 0.0000,  0.0000,  0.0000)
 126 H     11.884674    4.612251   18.618991    ( 0.0000,  0.0000,  0.0000)
 127 H      8.564802    3.856983   19.652586    ( 0.0000,  0.0000,  0.0000)
 128 H     12.448813    1.549341   20.280859    ( 0.0000,  0.0000,  0.0000)
 129 H     12.381976    3.133924   20.308392    ( 0.0000,  0.0000,  0.0000)
 130 H      8.589760    5.491477   19.700340    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071437    6.904707   18.584108    ( 0.0000,  0.0000,  0.0000)
 132 H     13.797489    6.766209   20.164088    ( 0.0000,  0.0000,  0.0000)
 133 H     10.730291    8.932462   19.647818    ( 0.0000,  0.0000,  0.0000)
 134 H     11.937042    8.961298   18.598367    ( 0.0000,  0.0000,  0.0000)
 135 H      8.529223    8.272213   19.713697    ( 0.0000,  0.0000,  0.0000)
 136 H      9.021742    9.277481   18.603398    ( 0.0000,  0.0000,  0.0000)
 137 H     12.309314    5.881612   20.094936    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348308    7.627912   20.115276    ( 0.0000,  0.0000,  0.0000)
 139 O     15.371010    2.559677   19.602881    ( 0.0000,  0.0000,  0.0000)
 140 O     11.694515    4.682601   19.596903    ( 0.0000,  0.0000,  0.0000)
 141 O      9.132236    0.194957   19.577287    ( 0.0000,  0.0000,  0.0000)
 142 O     12.912217    2.361315   20.639738    ( 0.0000,  0.0000,  0.0000)
 143 O     15.222866    6.860022   19.573837    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761298    8.922505   19.580038    ( 0.0000,  0.0000,  0.0000)
 145 O      9.167879    4.683257   19.552927    ( 0.0000,  0.0000,  0.0000)
 146 O     12.809405    6.761697   20.496718    ( 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  15:20:59  -4.28   +inf  -537.148791    3             
iter:   2  15:21:56  -5.16  -3.44  -537.146295    3             
iter:   3  15:22:53  -5.79  -3.54  -537.144613    2             
iter:   4  15:23:50  -4.95  -3.71  -537.142704    3             
iter:   5  15:24:47  -6.43  -3.85  -537.142243    2             
iter:   6  15:25:45  -5.50  -3.96  -537.142448    3             
iter:   7  15:26:42  -6.35  -4.13  -537.142389    2             
iter:   8  15:27:39  -5.85  -4.17  -537.141992    3             
iter:   9  15:28:36  -6.57  -4.27  -537.142097    2             
iter:  10  15:29:33  -6.58  -4.34  -537.141986    2             
iter:  11  15:30:30  -7.45  -4.74  -537.141966    2             

Converged after 11 iterations.

Dipole moment: (79.952214, -31.791592, -0.797788) |e|*Ang

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

Kinetic:       -1209.563197
Potential:     +906.472371
External:        +0.000000
XC:            -255.441617
Entropy (-ST):   -1.054526
Local:          +21.917741
--------------------------
Free energy:   -537.669229
Extrapolated:  -537.141966

Fermi level: -2.66056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79890    0.39977
  0   592     -2.71288    0.31395
  0   593     -2.66811    0.25943
  0   594     -2.61569    0.19484

  1   591     -2.79308    0.39502
  1   592     -2.73777    0.34199
  1   593     -2.71978    0.32193
  1   594     -2.66292    0.25295


No gap

Forces in eV/Ang:
  0 Cu   -0.00053    0.00054    0.03733
  1 Cu   -0.00468   -0.00046    0.04823
  2 Cu    0.00061   -0.00832    0.04189
  3 Cu    0.00750   -0.00136    0.02698
  4 Cu   -0.01778   -0.02405   -0.12710
  5 Cu   -0.00905    0.02951    0.03244
  6 Cu    0.03479   -0.00640   -0.01769
  7 Cu   -0.00990    0.00339   -0.07949
  8 Cu   -0.00018   -0.00094    0.00038
  9 Cu    0.00127   -0.00119    0.00365
 10 Cu    0.00295    0.00112    0.00347
 11 Cu    0.00064    0.00163    0.00498
 12 Cu   -0.00106    0.00591    0.00358
 13 Cu    0.00003    0.00030   -0.00044
 14 Cu    0.00384    0.00126   -0.00323
 15 Cu    0.00358    0.00065   -0.00008
 16 Cu   -0.00009    0.00513    0.04897
 17 Cu    0.00893   -0.00026    0.03691
 18 Cu    0.00772    0.00177    0.03695
 19 Cu   -0.00516   -0.00368    0.03320
 20 Cu   -0.01637   -0.04454   -0.05226
 21 Cu   -0.00329    0.02248   -0.10578
 22 Cu   -0.00367   -0.00712   -0.03275
 23 Cu    0.00025    0.00081    0.00273
 24 Cu   -0.00027    0.00401    0.00334
 25 Cu    0.00361    0.00117    0.00847
 26 Cu    0.00165    0.00330    0.00875
 27 Cu    0.00092    0.00216    0.00103
 28 Cu    0.00321   -0.00145    0.00031
 29 Cu    0.00218    0.00255   -0.01712
 30 Cu    0.00583    0.00272    0.04615
 31 Cu    0.00369   -0.00456    0.05071
 32 Cu    0.00760    0.01601   -0.09288
 33 Cu   -0.00590   -0.02307   -0.09759
 34 Cu    0.00175   -0.00364    0.00241
 35 Cu   -0.00140   -0.00320   -0.01281
 36 Cu    0.00164   -0.00034   -0.00031
 37 Cu   -0.00407    0.00488    0.00117
 38 Cu   -0.00456    0.00883    0.04096
 39 Cu   -0.00410    0.00602    0.05253
 40 Cu   -0.01231   -0.00387   -0.11571
 41 Cu    0.00755   -0.00765   -0.09223
 42 Cu    0.00813    0.00539   -0.07339
 43 Cu   -0.00111   -0.00127    0.00236
 44 Cu    0.00090   -0.00004    0.00442
 45 Cu    0.00432    0.00094   -0.00283
 46 Cu    0.00233    0.00042   -0.00529
 47 Cu    0.00106   -0.00027    0.00133
 48 H    -0.02377    0.01007   -0.00169
 49 H    -0.00519    0.00055    0.00144
 50 H     0.01337    0.05343    0.01449
 51 H    -0.00430    0.03772    0.02478
 52 H     0.02863   -0.00927   -0.03757
 53 H     0.01337    0.00790   -0.00705
 54 H     0.00727   -0.00154   -0.01185
 55 H    -0.02337   -0.00832   -0.01019
 56 H    -0.01523    0.01498   -0.00329
 57 H    -0.00345   -0.00656   -0.00572
 58 H    -0.00453   -0.00297   -0.03011
 59 H     0.17020   -0.01548    0.01000
 60 H    -0.00770   -0.02529    0.01886
 61 H     0.03032    0.01774   -0.06821
 62 H     0.04452    0.06249    0.00564
 63 H    -0.02133   -0.00142   -0.00870
 64 H     0.04330    0.02031    0.12404
 65 H     0.03592   -0.00985    0.13336
 66 O     0.00554    0.13727   -0.06290
 67 O     0.02519    0.03385    0.09352
 68 O    -0.04437   -0.05330    0.01618
 69 O     0.06753    0.01409   -0.00561
 70 O    -0.05457    0.01276    0.07727
 71 O     0.00717    0.01909    0.12842
 72 O    -0.01013   -0.02596    0.02094
 73 O    -0.05896    0.02246   -0.04029
 74 Cu   -0.00022    0.00028    0.04111
 75 Cu   -0.00541   -0.00298    0.04803
 76 Cu   -0.00027   -0.00386    0.03994
 77 Cu    0.00179   -0.00616    0.02473
 78 Cu   -0.04811   -0.00564   -0.08331
 79 Cu   -0.01164    0.03322    0.02869
 80 Cu    0.00355   -0.02728   -0.07610
 81 Cu   -0.01226    0.00107   -0.08641
 82 Cu    0.00308   -0.00160    0.00976
 83 Cu    0.00592   -0.00242   -0.00462
 84 Cu   -0.00205   -0.00312    0.00562
 85 Cu    0.00000    0.00120    0.00603
 86 Cu   -0.00355    0.00237    0.00167
 87 Cu   -0.00293    0.00253   -0.00010
 88 Cu    0.00308    0.00336    0.00593
 89 Cu    0.00106    0.00128    0.00474
 90 Cu   -0.00060    0.00447    0.04936
 91 Cu    0.01062   -0.00032    0.03900
 92 Cu    0.00556    0.00542    0.03805
 93 Cu   -0.00607   -0.00091    0.03603
 94 Cu   -0.01356   -0.04488   -0.05348
 95 Cu   -0.00033    0.01995   -0.10622
 96 Cu   -0.02130    0.00325   -0.09493
 97 Cu   -0.00257   -0.00120    0.01038
 98 Cu   -0.00176    0.00168    0.00244
 99 Cu    0.00070    0.00174    0.00097
100 Cu   -0.00052   -0.00014    0.00269
101 Cu    0.00031   -0.00074    0.00134
102 Cu   -0.00118   -0.00047    0.00117
103 Cu   -0.00234    0.00013   -0.00197
104 Cu   -0.00072    0.00109    0.04316
105 Cu    0.00030   -0.00010    0.05239
106 Cu    0.00728    0.01474   -0.09482
107 Cu   -0.00548   -0.00112   -0.03733
108 Cu   -0.00384    0.00132   -0.00004
109 Cu   -0.00143   -0.00142    0.00084
110 Cu    0.00015    0.00141   -0.03347
111 Cu   -0.00213    0.00147   -0.00126
112 Cu   -0.00372    0.00760    0.04143
113 Cu   -0.00215    0.00494    0.05121
114 Cu   -0.01156   -0.04114   -0.07542
115 Cu    0.00885   -0.00794   -0.09551
116 Cu   -0.00847   -0.00252   -0.02431
117 Cu    0.00138    0.00700   -0.00865
118 Cu    0.00144    0.00058    0.00736
119 Cu   -0.00172   -0.00067    0.00264
120 Cu    0.00149    0.00211    0.00557
121 Cu   -0.00136   -0.00210    0.00918
122 H     0.08328   -0.07653    0.04068
123 H    -0.00110    0.00187   -0.00512
124 H    -0.02007    0.01428    0.00772
125 H     0.19126    0.01825    0.02299
126 H     0.02741    0.03390    0.11398
127 H     0.01368   -0.02328    0.02263
128 H     0.05567    0.15082    0.06472
129 H    -0.09879    0.15348   -0.05011
130 H    -0.01724    0.04768   -0.01220
131 H    -0.00624   -0.01666   -0.02582
132 H    -0.06881   -0.00301    0.03413
133 H    -0.05451    0.02816   -0.00300
134 H     0.00511    0.01206   -0.04243
135 H     0.01808    0.04101   -0.02999
136 H    -0.01067    0.02409   -0.04697
137 H     0.03810    0.05247    0.03249
138 H     0.04395   -0.03775    0.03869
139 O    -0.00833   -0.01591   -0.01411
140 O    -0.17001    0.00246   -0.11574
141 O    -0.01862   -0.03799    0.07421
142 O     0.00081   -0.27793    0.00058
143 O     0.01895   -0.00523    0.03104
144 O     0.07558    0.02013    0.03787
145 O     0.05339   -0.00712    0.01711
146 O    -0.06815   -0.12732   -0.08283

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|    H  HO       H H    H OHO       H |  
 |   H|O      H    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137700    1.483986   14.203992    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441698    3.692229   14.170918    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740730    1.483784   14.195639    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010172    3.699207   14.171286    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277259    4.444470   16.314656    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991535    2.207373   16.317782    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694091    4.445362   16.235442    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429272    2.205099   16.268100    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726793    5.931508   14.184025    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013333    8.154407   14.178787    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292087    5.907959   14.200111    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579483    8.151923   14.170634    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573885    6.658152   16.241456    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287910    8.858905   16.266428    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998893    6.658446   16.275728    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302497    1.473905   14.192774    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588342    3.699527   14.209396    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162494    4.446938   16.227930    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581613    2.203817   16.383377    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156496    5.928613   14.172427    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439210    8.149950   14.170185    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714432    8.885913   16.242023    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429639    6.671025   16.276644    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143106    8.880294   16.244558    ( 0.0000,  0.0000,  0.0000)
  48 H      0.430444    1.720489   19.838925    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245176    2.972314   17.211716    ( 0.0000,  0.0000,  0.0000)
  50 H      6.727346    2.467379   20.018536    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019179    4.588846   19.680934    ( 0.0000,  0.0000,  0.0000)
  52 H      4.163163    4.554154   18.593625    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742479    3.792995   19.692903    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355185    4.718930   18.550796    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754470    1.544622   20.285612    ( 0.0000,  0.0000,  0.0000)
  56 H      4.716810    3.125984   20.308811    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375464    5.997923   19.681324    ( 0.0000,  0.0000,  0.0000)
  58 H      7.345922    6.944438   18.625440    ( 0.0000,  0.0000,  0.0000)
  59 H      6.625154    6.882105   20.042268    ( 0.0000,  0.0000,  0.0000)
  60 H      3.046567    9.008587   19.644337    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209932    9.012832   18.577690    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813105    8.267227   19.728600    ( 0.0000,  0.0000,  0.0000)
  63 H      1.264925    9.226613   18.580948    ( 0.0000,  0.0000,  0.0000)
  64 H      4.774774    5.988993   20.270340    ( 0.0000,  0.0000,  0.0000)
  65 H      4.732141    7.576385   20.277380    ( 0.0000,  0.0000,  0.0000)
  66 O      7.657640    2.552334   19.573414    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023363    4.606125   19.591572    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325651    0.212344   19.571050    ( 0.0000,  0.0000,  0.0000)
  69 O      5.230824    2.344190   20.660558    ( 0.0000,  0.0000,  0.0000)
  70 O      7.581594    6.951424   19.585846    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050006    8.996921   19.576330    ( 0.0000,  0.0000,  0.0000)
  72 O      1.295592    4.688464   19.551723    ( 0.0000,  0.0000,  0.0000)
  73 O      5.223358    6.793606   20.640301    ( 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     8.848313    1.485584   14.206219    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146854    3.698054   14.192916    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449272    1.484801   14.195162    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720138    3.697510   14.171324    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996101    4.441609   16.316048    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705213    2.205026   16.318198    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422359    4.448769   16.237706    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146520    2.201457   16.272352    ( 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    11.442496    5.931506   14.184588    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726325    8.153494   14.179035    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006224    5.906615   14.199256    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289755    8.152920   14.171192    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290623    6.654821   16.250994    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003109    8.856883   16.275652    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720191    6.659618   16.283422    ( 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    14.010326    1.469508   14.190945    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290209    3.693875   14.181366    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883681    4.452220   16.315340    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291204    2.204687   16.361317    ( 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     8.869975    5.919337   14.193544    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152016    8.149703   14.168259    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434522    8.886788   16.244953    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155106    6.678957   16.270205    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857994    8.880168   16.239526    ( 0.0000,  0.0000,  0.0000)
 122 H      8.129834    1.716960   19.864922    ( 0.0000,  0.0000,  0.0000)
 123 H     13.962462    2.966033   17.212373    ( 0.0000,  0.0000,  0.0000)
 124 H     14.435693    2.484695   20.029399    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629909    4.689123   19.642767    ( 0.0000,  0.0000,  0.0000)
 126 H     11.893925    4.620029   18.630486    ( 0.0000,  0.0000,  0.0000)
 127 H      8.570156    3.860411   19.658661    ( 0.0000,  0.0000,  0.0000)
 128 H     12.446385    1.561848   20.285376    ( 0.0000,  0.0000,  0.0000)
 129 H     12.369884    3.147595   20.308755    ( 0.0000,  0.0000,  0.0000)
 130 H      8.575417    5.510190   19.704065    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070065    6.899441   18.583042    ( 0.0000,  0.0000,  0.0000)
 132 H     13.789139    6.759417   20.168298    ( 0.0000,  0.0000,  0.0000)
 133 H     10.732374    8.936958   19.651182    ( 0.0000,  0.0000,  0.0000)
 134 H     11.941950    8.964532   18.597899    ( 0.0000,  0.0000,  0.0000)
 135 H      8.530184    8.274572   19.707271    ( 0.0000,  0.0000,  0.0000)
 136 H      9.023060    9.283966   18.607695    ( 0.0000,  0.0000,  0.0000)
 137 H     12.300091    5.874177   20.089626    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351578    7.623574   20.121098    ( 0.0000,  0.0000,  0.0000)
 139 O     15.366642    2.559230   19.598514    ( 0.0000,  0.0000,  0.0000)
 140 O     11.703911    4.681789   19.585537    ( 0.0000,  0.0000,  0.0000)
 141 O      9.123206    0.202295   19.583194    ( 0.0000,  0.0000,  0.0000)
 142 O     12.908166    2.351675   20.641508    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221251    6.856585   19.576757    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770466    8.924267   19.578399    ( 0.0000,  0.0000,  0.0000)
 145 O      9.166964    4.683129   19.550313    ( 0.0000,  0.0000,  0.0000)
 146 O     12.800732    6.749743   20.496305    ( 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  15:32:05  -3.06   +inf  -537.184655    3             
iter:   2  15:33:03  -4.26  -2.94  -537.152622    3             
iter:   3  15:34:00  -4.47  -3.03  -537.143553    3             
iter:   4  15:34:57  -4.07  -3.03  -537.115821    3             
iter:   5  15:35:54  -4.70  -3.18  -537.104014    3             
iter:   6  15:36:51  -5.04  -3.39  -537.101400    3             
iter:   7  15:37:48  -5.25  -3.53  -537.100075    3             
iter:   8  15:38:45  -5.27  -3.69  -537.098826    2             
iter:   9  15:39:43  -5.79  -3.81  -537.098498    2             
iter:  10  15:40:40  -6.46  -3.98  -537.098310    2             
iter:  11  15:41:37  -6.32  -4.02  -537.098332    2             
iter:  12  15:42:34  -6.04  -4.17  -537.098523    2             
iter:  13  15:43:31  -7.38  -4.21  -537.098435    2             
iter:  14  15:44:28  -6.75  -4.27  -537.098285    2             
iter:  15  15:45:25  -6.88  -4.46  -537.098239    2             
iter:  16  15:46:22  -7.53  -4.68  -537.098220    2             

Converged after 16 iterations.

Dipole moment: (80.511406, -31.735731, -0.789737) |e|*Ang

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

Kinetic:       -1208.976738
Potential:     +906.006346
External:        +0.000000
XC:            -255.525733
Entropy (-ST):   -1.054847
Local:          +21.925328
--------------------------
Free energy:   -537.625644
Extrapolated:  -537.098220

Fermi level: -2.65776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79643    0.40004
  0   592     -2.70942    0.31318
  0   593     -2.66552    0.25970
  0   594     -2.61302    0.19500

  1   591     -2.79014    0.39491
  1   592     -2.73520    0.34224
  1   593     -2.71746    0.32248
  1   594     -2.65967    0.25239


No gap

Forces in eV/Ang:
  0 Cu    0.00001   -0.00003    0.03691
  1 Cu   -0.00468   -0.00032    0.04806
  2 Cu    0.00170   -0.00866    0.04197
  3 Cu    0.00823   -0.00106    0.02696
  4 Cu   -0.01632   -0.02204   -0.12668
  5 Cu   -0.00877    0.02830    0.03158
  6 Cu    0.03216   -0.00726   -0.01922
  7 Cu   -0.00823    0.00448   -0.08268
  8 Cu   -0.00328    0.00119   -0.00198
  9 Cu   -0.00180   -0.00172   -0.00420
 10 Cu    0.00395    0.00497    0.00273
 11 Cu    0.00264   -0.00381   -0.00524
 12 Cu   -0.00353   -0.00711   -0.00428
 13 Cu   -0.00024   -0.00539    0.00034
 14 Cu    0.00063   -0.00085    0.01546
 15 Cu    0.00511    0.00097    0.00251
 16 Cu   -0.00098    0.00554    0.04855
 17 Cu    0.00816   -0.00017    0.03683
 18 Cu    0.00822    0.00220    0.03661
 19 Cu   -0.00519   -0.00390    0.03292
 20 Cu   -0.01467   -0.04467   -0.05035
 21 Cu   -0.00133    0.02335   -0.10385
 22 Cu   -0.00713   -0.00686   -0.03736
 23 Cu    0.00123    0.00430   -0.00716
 24 Cu   -0.00018   -0.00122   -0.00267
 25 Cu   -0.00173   -0.00375   -0.00971
 26 Cu    0.00306    0.01243   -0.00818
 27 Cu    0.00483    0.00586   -0.00484
 28 Cu   -0.00209    0.01101    0.00923
 29 Cu    0.00013    0.00669    0.00802
 30 Cu    0.00527    0.00224    0.04606
 31 Cu    0.00264   -0.00463    0.05051
 32 Cu    0.00866    0.01482   -0.08732
 33 Cu   -0.00550   -0.02232   -0.09682
 34 Cu    0.00108   -0.00029   -0.00102
 35 Cu    0.00812   -0.00301   -0.01038
 36 Cu    0.00160   -0.00089    0.00384
 37 Cu   -0.00538   -0.00371   -0.00371
 38 Cu   -0.00372    0.00906    0.04083
 39 Cu   -0.00306    0.00575    0.05246
 40 Cu   -0.01116   -0.00437   -0.11405
 41 Cu    0.00697   -0.00791   -0.09360
 42 Cu    0.00819    0.00537   -0.07386
 43 Cu    0.00140    0.00024   -0.00318
 44 Cu    0.00022   -0.00291   -0.00559
 45 Cu    0.00868    0.00474    0.01130
 46 Cu    0.00419   -0.00068   -0.00146
 47 Cu    0.00316    0.00171   -0.00046
 48 H     0.00656   -0.06468    0.00887
 49 H     0.00077    0.00017    0.00655
 50 H     0.14844    0.14771   -0.11423
 51 H    -0.17663    0.06202    0.10787
 52 H    -0.00169    0.04729    0.57150
 53 H    -0.04261    0.01505    0.00307
 54 H     0.00102   -0.00467    0.12500
 55 H     0.09460    0.08576    0.06365
 56 H     0.03785    0.03523    0.02700
 57 H    -0.02175   -0.02783    0.01978
 58 H     0.02860   -0.00768   -0.26577
 59 H     0.06473    0.03338    0.15522
 60 H    -0.23847   -0.01156    0.09276
 61 H    -0.02711   -0.01172    0.61360
 62 H    -0.14001   -0.19624    0.02990
 63 H    -0.03373   -0.01040   -0.05388
 64 H    -0.29244   -0.30684   -0.15140
 65 H    -0.25953    0.30086   -0.15012
 66 O    -0.10086   -0.47062    0.20403
 67 O     0.19426   -0.11068   -0.67437
 68 O     0.20131    0.20527    0.04454
 69 O    -0.05846   -0.09228   -0.08125
 70 O    -0.05522   -0.02681    0.20917
 71 O     0.24088    0.13616   -0.70552
 72 O     0.09770   -0.01485   -0.14071
 73 O     0.72313    0.02533    0.41467
 74 Cu   -0.00064    0.00003    0.04215
 75 Cu   -0.00544   -0.00281    0.04861
 76 Cu   -0.00129   -0.00438    0.04068
 77 Cu    0.00120   -0.00625    0.02519
 78 Cu   -0.04397   -0.00685   -0.08289
 79 Cu   -0.01229    0.03137    0.03391
 80 Cu    0.00155   -0.02491   -0.07166
 81 Cu   -0.01390    0.00145   -0.08458
 82 Cu   -0.00187    0.00490    0.00785
 83 Cu   -0.00873   -0.00081    0.00232
 84 Cu    0.00479   -0.00323   -0.00154
 85 Cu    0.00702   -0.00327   -0.01230
 86 Cu    0.00476    0.00207    0.00312
 87 Cu    0.00108   -0.00455    0.00252
 88 Cu   -0.00235   -0.00553   -0.01231
 89 Cu   -0.00346   -0.00318   -0.00981
 90 Cu    0.00009    0.00502    0.05036
 91 Cu    0.01128   -0.00075    0.03938
 92 Cu    0.00532    0.00580    0.03874
 93 Cu   -0.00583   -0.00107    0.03711
 94 Cu   -0.01399   -0.04461   -0.05133
 95 Cu   -0.00218    0.02001   -0.10015
 96 Cu   -0.02105    0.00267   -0.09527
 97 Cu    0.00021    0.00463   -0.00617
 98 Cu   -0.00028   -0.00257   -0.00085
 99 Cu   -0.00455    0.00416   -0.00301
100 Cu   -0.00366    0.00273   -0.00187
101 Cu    0.00025   -0.00244   -0.00156
102 Cu   -0.00518    0.00346   -0.00446
103 Cu    0.00336    0.00484    0.00185
104 Cu   -0.00035    0.00065    0.04367
105 Cu    0.00130    0.00036    0.05259
106 Cu    0.00700    0.01420   -0.09351
107 Cu   -0.00581   -0.00375   -0.03632
108 Cu   -0.00302    0.00014   -0.00121
109 Cu   -0.00163   -0.00074   -0.00409
110 Cu   -0.00585   -0.00230    0.00564
111 Cu   -0.00254    0.00246    0.00133
112 Cu   -0.00463    0.00820    0.04158
113 Cu   -0.00324    0.00488    0.05167
114 Cu   -0.01142   -0.03560   -0.07680
115 Cu    0.00741   -0.01002   -0.08832
116 Cu   -0.00518   -0.00120   -0.02690
117 Cu    0.00585   -0.00579    0.00027
118 Cu    0.00231    0.00303   -0.00712
119 Cu    0.00214    0.00356    0.00106
120 Cu   -0.00465    0.00471   -0.00112
121 Cu   -0.00325    0.00880    0.00672
122 H    -0.01867    0.27512   -0.11632
123 H     0.00010    0.00060   -0.00423
124 H     0.05960    0.00893   -0.03637
125 H     0.00637    0.00596   -0.06422
126 H     0.17423   -0.04525   -0.85166
127 H    -0.10630   -0.15488    0.03788
128 H    -0.30491   -0.51664   -0.23083
129 H     0.38394   -0.53697    0.22642
130 H     0.45663   -0.62807   -0.15357
131 H     0.00978   -0.00718    0.13117
132 H    -0.02066   -0.04752    0.02231
133 H     0.20714    0.02084   -0.03053
134 H     0.01696    0.00795   -0.10553
135 H    -0.00353    0.00525    0.02096
136 H    -0.00392    0.04546   -0.04559
137 H     0.06308    0.03462    0.01082
138 H    -0.00855   -0.04191    0.01499
139 O    -0.13985    0.03045    0.03697
140 O    -0.25182    0.03667    0.94598
141 O     0.08087   -0.00697    0.02100
142 O    -0.09633    1.14359    0.00679
143 O    -0.02222    0.01212   -0.13071
144 O    -0.27567   -0.00764    0.14738
145 O    -0.14203    0.89607    0.14568
146 O    -0.04280    0.00411   -0.04476

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137514    1.484297   14.203943    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441342    3.692371   14.170406    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740455    1.483790   14.195812    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009932    3.698435   14.170216    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276699    4.442492   16.312879    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991527    2.206786   16.318262    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.693295    4.445109   16.236457    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428956    2.205086   16.268478    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727029    5.931629   14.183964    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013308    8.153380   14.179095    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291061    5.907428   14.198774    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579233    8.152503   14.168891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573763    6.658321   16.239999    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286911    8.859850   16.266893    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998488    6.658272   16.279661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301868    1.474187   14.192017    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589317    3.699940   14.210588    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161995    4.447086   16.228324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581637    2.202139   16.381879    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156869    5.929004   14.172129    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439131    8.149745   14.169361    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714051    8.885721   16.242303    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429697    6.670874   16.277704    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142917    8.880291   16.244406    ( 0.0000,  0.0000,  0.0000)
  48 H      0.434910    1.718582   19.838225    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247350    2.971512   17.212128    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719168    2.458107   20.019790    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010946    4.585483   19.676608    ( 0.0000,  0.0000,  0.0000)
  52 H      4.160620    4.560181   18.590910    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739057    3.796806   19.694136    ( 0.0000,  0.0000,  0.0000)
  54 H      1.354885    4.719344   18.551196    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756516    1.543436   20.284307    ( 0.0000,  0.0000,  0.0000)
  56 H      4.715778    3.125761   20.306379    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374143    5.998790   19.681809    ( 0.0000,  0.0000,  0.0000)
  58 H      7.350728    6.943052   18.619876    ( 0.0000,  0.0000,  0.0000)
  59 H      6.599616    6.887196   20.044657    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038720    9.012014   19.640266    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207675    9.004942   18.576120    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807895    8.263491   19.724395    ( 0.0000,  0.0000,  0.0000)
  63 H      1.271806    9.227396   18.581289    ( 0.0000,  0.0000,  0.0000)
  64 H      4.768918    5.986336   20.243905    ( 0.0000,  0.0000,  0.0000)
  65 H      4.734345    7.574784   20.249064    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644668    2.534077   19.574802    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018316    4.589874   19.577422    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331486    0.211291   19.572514    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220331    2.342522   20.666315    ( 0.0000,  0.0000,  0.0000)
  70 O      7.565375    6.952677   19.588172    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046443    9.001761   19.561009    ( 0.0000,  0.0000,  0.0000)
  72 O      1.299078    4.689335   19.549873    ( 0.0000,  0.0000,  0.0000)
  73 O      5.230770    6.789882   20.631042    ( 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     8.847578    1.486230   14.204718    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.144760    3.698466   14.194297    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450280    1.484940   14.194207    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720902    3.696849   14.169555    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996679    4.441387   16.316776    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705825    2.204265   16.318858    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422195    4.447710   16.234750    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146415    2.200854   16.269870    ( 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    11.442913    5.932044   14.182868    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726568    8.152976   14.178931    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005673    5.906665   14.199389    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289592    8.153236   14.170827    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290299    6.654695   16.250838    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002762    8.856968   16.275741    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720502    6.659611   16.284707    ( 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    14.010833    1.469328   14.191106    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290318    3.694183   14.181077    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882967    4.451733   16.324100    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291289    2.204642   16.362002    ( 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     8.870158    5.917351   14.195901    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152039    8.150047   14.166588    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435201    8.886725   16.245212    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154760    6.678917   16.269032    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858011    8.880873   16.237629    ( 0.0000,  0.0000,  0.0000)
 122 H      8.129120    1.713522   19.862024    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963193    2.965316   17.213139    ( 0.0000,  0.0000,  0.0000)
 124 H     14.439839    2.483911   20.029524    ( 0.0000,  0.0000,  0.0000)
 125 H     10.616362    4.689607   19.637771    ( 0.0000,  0.0000,  0.0000)
 126 H     11.887068    4.614264   18.621966    ( 0.0000,  0.0000,  0.0000)
 127 H      8.566188    3.857870   19.654158    ( 0.0000,  0.0000,  0.0000)
 128 H     12.448185    1.552578   20.282028    ( 0.0000,  0.0000,  0.0000)
 129 H     12.378846    3.137462   20.308486    ( 0.0000,  0.0000,  0.0000)
 130 H      8.586047    5.496321   19.701304    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071081    6.903344   18.583832    ( 0.0000,  0.0000,  0.0000)
 132 H     13.795328    6.764451   20.165177    ( 0.0000,  0.0000,  0.0000)
 133 H     10.730830    8.933626   19.648689    ( 0.0000,  0.0000,  0.0000)
 134 H     11.938312    8.962135   18.598246    ( 0.0000,  0.0000,  0.0000)
 135 H      8.529472    8.272824   19.712034    ( 0.0000,  0.0000,  0.0000)
 136 H      9.022083    9.279159   18.604510    ( 0.0000,  0.0000,  0.0000)
 137 H     12.306927    5.879688   20.093561    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349154    7.626789   20.116783    ( 0.0000,  0.0000,  0.0000)
 139 O     15.369880    2.559561   19.601751    ( 0.0000,  0.0000,  0.0000)
 140 O     11.696947    4.682391   19.593961    ( 0.0000,  0.0000,  0.0000)
 141 O      9.129899    0.196857   19.578816    ( 0.0000,  0.0000,  0.0000)
 142 O     12.911169    2.358820   20.640196    ( 0.0000,  0.0000,  0.0000)
 143 O     15.222448    6.859133   19.574593    ( 0.0000,  0.0000,  0.0000)
 144 O     11.763671    8.922961   19.579613    ( 0.0000,  0.0000,  0.0000)
 145 O      9.167642    4.683224   19.552250    ( 0.0000,  0.0000,  0.0000)
 146 O     12.807160    6.758603   20.496611    ( 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  15:47:58  -3.32   +inf  -537.196547    3             
iter:   2  15:48:55  -4.55  -3.08  -537.177240    3             
iter:   3  15:49:52  -4.69  -3.17  -537.173837    3             
iter:   4  15:50:49  -4.37  -3.16  -537.157651    3             
iter:   5  15:51:46  -4.95  -3.30  -537.150927    3             
iter:   6  15:52:44  -5.38  -3.52  -537.149702    3             
iter:   7  15:53:41  -5.55  -3.63  -537.148993    3             
iter:   8  15:54:38  -5.52  -3.81  -537.148746    2             
iter:   9  15:55:35  -6.16  -3.92  -537.148281    2             
iter:  10  15:56:32  -6.71  -4.08  -537.148275    2             
iter:  11  15:57:29  -6.53  -4.11  -537.148071    2             
iter:  12  15:58:27  -6.35  -4.29  -537.148071    2             
iter:  13  15:59:24  -7.61  -4.33  -537.148060    2             

Converged after 13 iterations.

Dipole moment: (80.094088, -31.782812, -0.791138) |e|*Ang

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

Kinetic:       -1208.864812
Potential:     +905.855466
External:        +0.000000
XC:            -255.515235
Entropy (-ST):   -1.054764
Local:          +21.903903
--------------------------
Free energy:   -537.675442
Extrapolated:  -537.148060

Fermi level: -2.65917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79740    0.39968
  0   592     -2.71146    0.31392
  0   593     -2.66678    0.25952
  0   594     -2.61430    0.19484

  1   591     -2.79156    0.39492
  1   592     -2.73644    0.34205
  1   593     -2.71845    0.32201
  1   594     -2.66148    0.25289


No gap

Forces in eV/Ang:
  0 Cu   -0.00013    0.00128    0.03255
  1 Cu   -0.00453   -0.00080    0.04356
  2 Cu    0.00060   -0.00796    0.03816
  3 Cu    0.00798   -0.00145    0.02309
  4 Cu   -0.01734   -0.02427   -0.12860
  5 Cu   -0.00920    0.02995    0.03091
  6 Cu    0.03443   -0.00792   -0.01976
  7 Cu   -0.00900    0.00469   -0.08182
  8 Cu   -0.00201   -0.00052   -0.00187
  9 Cu   -0.00050   -0.00278   -0.00285
 10 Cu    0.00307    0.00273   -0.00154
 11 Cu    0.00211   -0.00138   -0.00231
 12 Cu   -0.00103   -0.00336   -0.00468
 13 Cu    0.00217   -0.00149   -0.00326
 14 Cu    0.00120   -0.00138   -0.00824
 15 Cu    0.00344    0.00032   -0.00538
 16 Cu   -0.00044    0.00432    0.04420
 17 Cu    0.00859    0.00035    0.03281
 18 Cu    0.00788    0.00110    0.03213
 19 Cu   -0.00514   -0.00339    0.02838
 20 Cu   -0.01572   -0.04328   -0.05327
 21 Cu   -0.00297    0.02196   -0.10685
 22 Cu   -0.00470   -0.00782   -0.03571
 23 Cu    0.00012    0.00224   -0.00463
 24 Cu    0.00043    0.00373   -0.00307
 25 Cu    0.00256   -0.00039    0.00038
 26 Cu    0.00249    0.00779    0.00107
 27 Cu    0.00627    0.00335   -0.00910
 28 Cu    0.00207    0.00635   -0.00561
 29 Cu   -0.00011    0.00456   -0.02120
 30 Cu    0.00582    0.00355    0.04194
 31 Cu    0.00342   -0.00519    0.04684
 32 Cu    0.00843    0.01668   -0.09263
 33 Cu   -0.00597   -0.02366   -0.09914
 34 Cu    0.00283   -0.00234   -0.00212
 35 Cu    0.00148   -0.00522   -0.01395
 36 Cu   -0.00133   -0.00059   -0.00418
 37 Cu   -0.00290    0.00210   -0.00760
 38 Cu   -0.00435    0.00841    0.03712
 39 Cu   -0.00400    0.00609    0.04804
 40 Cu   -0.01252   -0.00312   -0.11748
 41 Cu    0.00733   -0.00687   -0.09444
 42 Cu    0.00804    0.00470   -0.07512
 43 Cu   -0.00107   -0.00047   -0.00101
 44 Cu   -0.00051    0.00031   -0.00130
 45 Cu    0.00527    0.00449   -0.01038
 46 Cu   -0.00011    0.00013   -0.01206
 47 Cu   -0.00124    0.00034   -0.00669
 48 H    -0.01670   -0.00976    0.00060
 49 H    -0.00387    0.00015   -0.00062
 50 H     0.04598    0.07863   -0.01924
 51 H    -0.04947    0.04454    0.04772
 52 H     0.02057    0.00355    0.12010
 53 H    -0.00247    0.01092   -0.00478
 54 H     0.00353   -0.00273    0.02280
 55 H     0.00734    0.01455    0.01026
 56 H    -0.00116    0.02111    0.00538
 57 H    -0.01019   -0.01178    0.00178
 58 H     0.00323   -0.00484   -0.09314
 59 H     0.14584   -0.00138    0.04302
 60 H    -0.06639   -0.02258    0.04044
 61 H     0.01505    0.01044    0.11201
 62 H    -0.00492   -0.00246    0.01007
 63 H    -0.02572   -0.00443   -0.02081
 64 H    -0.04633   -0.05953    0.04857
 65 H    -0.04002    0.06517    0.05556
 66 O    -0.02419    0.00318    0.00592
 67 O     0.06986   -0.00079   -0.09148
 68 O     0.00862    0.00041    0.02717
 69 O     0.04136   -0.01065   -0.02556
 70 O    -0.06838   -0.00575    0.12698
 71 O     0.06774    0.05519   -0.07207
 72 O     0.01686   -0.02789   -0.01845
 73 O     0.10294    0.02024    0.08832
 74 Cu   -0.00027    0.00088    0.03918
 75 Cu   -0.00555   -0.00368    0.04629
 76 Cu   -0.00056   -0.00297    0.03733
 77 Cu    0.00138   -0.00696    0.02263
 78 Cu   -0.04711   -0.00750   -0.08505
 79 Cu   -0.01188    0.03315    0.02820
 80 Cu    0.00289   -0.02777   -0.07695
 81 Cu   -0.01294    0.00139   -0.08805
 82 Cu    0.00178    0.00025    0.00731
 83 Cu    0.00294   -0.00345   -0.00166
 84 Cu   -0.00011   -0.00257    0.00397
 85 Cu    0.00136   -0.00091    0.00341
 86 Cu    0.00022    0.00004   -0.00205
 87 Cu   -0.00088   -0.00198   -0.00286
 88 Cu    0.00187   -0.00116   -0.00288
 89 Cu    0.00119   -0.00322   -0.00434
 90 Cu   -0.00025    0.00411    0.04711
 91 Cu    0.01073   -0.00013    0.03569
 92 Cu    0.00561    0.00476    0.03576
 93 Cu   -0.00579   -0.00036    0.03397
 94 Cu   -0.01408   -0.04380   -0.05498
 95 Cu   -0.00067    0.01970   -0.10696
 96 Cu   -0.02142    0.00264   -0.09727
 97 Cu   -0.00090   -0.00038    0.00767
 98 Cu   -0.00104    0.00162    0.00216
 99 Cu   -0.00145    0.00218    0.00192
100 Cu   -0.00172    0.00213    0.00141
101 Cu   -0.00326   -0.00107   -0.00430
102 Cu   -0.00499    0.00049   -0.00450
103 Cu    0.00114    0.00536   -0.00423
104 Cu   -0.00076    0.00133    0.04110
105 Cu    0.00046   -0.00038    0.04958
106 Cu    0.00672    0.01509   -0.09619
107 Cu   -0.00558   -0.00369   -0.03841
108 Cu   -0.00378    0.00095    0.00044
109 Cu   -0.00217   -0.00253   -0.00058
110 Cu    0.00027   -0.00197   -0.03240
111 Cu   -0.00720    0.00295   -0.00559
112 Cu   -0.00414    0.00673    0.03783
113 Cu   -0.00228    0.00565    0.04834
114 Cu   -0.01114   -0.03779   -0.07770
115 Cu    0.00885   -0.00699   -0.09607
116 Cu   -0.00719   -0.00273   -0.02697
117 Cu    0.00307    0.00347   -0.00698
118 Cu    0.00180    0.00304    0.00225
119 Cu    0.00035    0.00257    0.00081
120 Cu    0.00186    0.00574   -0.00076
121 Cu    0.00225    0.00405    0.00199
122 H     0.05772    0.01352   -0.00096
123 H    -0.00085    0.00119   -0.00474
124 H     0.00209    0.01049   -0.00415
125 H     0.14085    0.01525   -0.00313
126 H     0.05826    0.01380   -0.12097
127 H    -0.01815   -0.05975    0.02538
128 H    -0.02972   -0.01716   -0.00734
129 H     0.03133   -0.03448    0.02459
130 H     0.11242   -0.13642   -0.04913
131 H    -0.00342   -0.01339    0.01548
132 H    -0.05287   -0.01565    0.02883
133 H     0.01532    0.02473   -0.00869
134 H     0.00997    0.01019   -0.05789
135 H     0.01346    0.03043   -0.01561
136 H    -0.00839    0.02677   -0.04830
137 H     0.04495    0.04866    0.02487
138 H     0.02692   -0.03577    0.02956
139 O    -0.03763   -0.00273   -0.00170
140 O    -0.20329    0.01859    0.12252
141 O     0.00413   -0.02912    0.06450
142 O    -0.03531    0.04309   -0.00265
143 O     0.00971   -0.00383   -0.00799
144 O    -0.01065    0.01701    0.06847
145 O    -0.00094    0.21766    0.05453
146 O    -0.05902   -0.08972   -0.08104

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|    H  HO       H H    H OHO       H |  
 |   H|O      H    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137349    1.484038   14.203538    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441449    3.691934   14.169959    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740976    1.484130   14.194994    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010471    3.698931   14.170296    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276974    4.443809   16.313245    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991685    2.207215   16.317098    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.693844    4.445134   16.234037    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429471    2.205119   16.267299    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726695    5.931747   14.183059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013395    8.154622   14.178008    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291959    5.907741   14.199202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579726    8.152626   14.169756    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574310    6.658550   16.239691    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287745    8.859919   16.264918    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998467    6.658907   16.273218    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302942    1.474171   14.192318    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589193    3.699284   14.209858    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162195    4.446891   16.227207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581685    2.203519   16.383851    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156409    5.928567   14.171834    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439016    8.149965   14.169403    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714715    8.886354   16.240243    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429449    6.670987   16.275055    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142824    8.880327   16.243392    ( 0.0000,  0.0000,  0.0000)
  48 H      0.429353    1.718962   19.839024    ( 0.0000,  0.0000,  0.0000)
  49 H      6.244554    2.972797   17.211571    ( 0.0000,  0.0000,  0.0000)
  50 H      6.726124    2.472161   20.015794    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012895    4.588751   19.685083    ( 0.0000,  0.0000,  0.0000)
  52 H      4.164762    4.552930   18.599047    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739154    3.794248   19.692544    ( 0.0000,  0.0000,  0.0000)
  54 H      1.354661    4.718582   18.552658    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756198    1.544896   20.287174    ( 0.0000,  0.0000,  0.0000)
  56 H      4.718366    3.128341   20.310303    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374678    5.995630   19.681794    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351899    6.946234   18.621149    ( 0.0000,  0.0000,  0.0000)
  59 H      6.628096    6.884962   20.048591    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038362    9.011922   19.647478    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211126    9.015272   18.583815    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809649    8.265129   19.729473    ( 0.0000,  0.0000,  0.0000)
  63 H      1.261502    9.225618   18.581692    ( 0.0000,  0.0000,  0.0000)
  64 H      4.778865    5.988796   20.279404    ( 0.0000,  0.0000,  0.0000)
  65 H      4.736787    7.576233   20.287136    ( 0.0000,  0.0000,  0.0000)
  66 O      7.657875    2.545756   19.573937    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029005    4.603052   19.586328    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326500    0.212811   19.571798    ( 0.0000,  0.0000,  0.0000)
  69 O      5.234030    2.343719   20.661036    ( 0.0000,  0.0000,  0.0000)
  70 O      7.572978    6.951420   19.586371    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055793    9.004395   19.571084    ( 0.0000,  0.0000,  0.0000)
  72 O      1.298400    4.685959   19.550475    ( 0.0000,  0.0000,  0.0000)
  73 O      5.230444    6.794458   20.656447    ( 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     8.848160    1.485879   14.206392    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146212    3.698034   14.193872    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449361    1.484823   14.194954    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720352    3.697186   14.170754    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996551    4.441409   16.315455    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705485    2.204634   16.317433    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422929    4.448560   16.236560    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146678    2.200934   16.271257    ( 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    11.442708    5.931629   14.184218    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726355    8.153616   14.178828    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005985    5.906666   14.199034    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289521    8.153154   14.170815    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290225    6.654715   16.249909    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002704    8.857057   16.274672    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720729    6.660291   16.282634    ( 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    14.010160    1.469579   14.190881    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289990    3.693535   14.180996    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.884156    4.452233   16.318006    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290445    2.204889   16.361227    ( 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     8.870336    5.918552   14.194182    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152138    8.150092   14.167556    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435048    8.887209   16.244354    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155573    6.679688   16.269197    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858274    8.880790   16.238602    ( 0.0000,  0.0000,  0.0000)
 122 H      8.132123    1.721007   19.864164    ( 0.0000,  0.0000,  0.0000)
 123 H     13.962238    2.966223   17.212057    ( 0.0000,  0.0000,  0.0000)
 124 H     14.435116    2.485469   20.028151    ( 0.0000,  0.0000,  0.0000)
 125 H     10.627593    4.693184   19.639756    ( 0.0000,  0.0000,  0.0000)
 126 H     11.896970    4.620732   18.621816    ( 0.0000,  0.0000,  0.0000)
 127 H      8.576536    3.862285   19.657296    ( 0.0000,  0.0000,  0.0000)
 128 H     12.439827    1.552917   20.282065    ( 0.0000,  0.0000,  0.0000)
 129 H     12.375637    3.138745   20.314406    ( 0.0000,  0.0000,  0.0000)
 130 H      8.595901    5.499825   19.701501    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069552    6.898483   18.584485    ( 0.0000,  0.0000,  0.0000)
 132 H     13.784763    6.756893   20.170614    ( 0.0000,  0.0000,  0.0000)
 133 H     10.734832    8.937558   19.650285    ( 0.0000,  0.0000,  0.0000)
 134 H     11.942195    8.965249   18.597822    ( 0.0000,  0.0000,  0.0000)
 135 H      8.530578    8.276588   19.707677    ( 0.0000,  0.0000,  0.0000)
 136 H      9.023516    9.287926   18.608549    ( 0.0000,  0.0000,  0.0000)
 137 H     12.302188    5.876398   20.091622    ( 0.0000,  0.0000,  0.0000)
 138 H     12.353217    7.618610   20.124326    ( 0.0000,  0.0000,  0.0000)
 139 O     15.364357    2.559643   19.598154    ( 0.0000,  0.0000,  0.0000)
 140 O     11.693529    4.685224   19.595821    ( 0.0000,  0.0000,  0.0000)
 141 O      9.126736    0.201012   19.583938    ( 0.0000,  0.0000,  0.0000)
 142 O     12.905867    2.369761   20.641914    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221341    6.856889   19.576231    ( 0.0000,  0.0000,  0.0000)
 144 O     11.767449    8.925609   19.581073    ( 0.0000,  0.0000,  0.0000)
 145 O      9.169734    4.693175   19.555098    ( 0.0000,  0.0000,  0.0000)
 146 O     12.794506    6.745708   20.489659    ( 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  16:00:59  -3.31   +inf  -537.208832    2             
iter:   2  16:01:56  -4.42  -2.99  -537.179301    3             
iter:   3  16:02:54  -4.79  -3.16  -537.171271    3             
iter:   4  16:03:51  -4.52  -3.18  -537.156881    2             
iter:   5  16:04:48  -4.81  -3.37  -537.150447    3             
iter:   6  16:05:45  -5.23  -3.52  -537.148872    3             
iter:   7  16:06:42  -5.55  -3.64  -537.148373    2             
iter:   8  16:07:39  -5.58  -3.77  -537.148047    2             
iter:   9  16:08:36  -5.95  -3.89  -537.147485    2             
iter:  10  16:09:33  -6.30  -3.98  -537.147509    2             
iter:  11  16:10:30  -6.62  -4.07  -537.147370    2             
iter:  12  16:11:27  -6.56  -4.26  -537.147346    2             
iter:  13  16:12:24  -7.03  -4.38  -537.147323    2             
iter:  14  16:13:21  -7.43  -4.45  -537.147309    2             

Converged after 14 iterations.

Dipole moment: (80.837940, -32.481650, -0.785844) |e|*Ang

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

Kinetic:       -1207.950695
Potential:     +905.187411
External:        +0.000000
XC:            -255.817425
Entropy (-ST):   -1.054699
Local:          +21.960749
--------------------------
Free energy:   -537.674659
Extrapolated:  -537.147309

Fermi level: -2.65633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79519    0.40018
  0   592     -2.70799    0.31317
  0   593     -2.66416    0.25978
  0   594     -2.61165    0.19506

  1   591     -2.78865    0.39486
  1   592     -2.73402    0.34250
  1   593     -2.71589    0.32233
  1   594     -2.65819    0.25232


No gap

Forces in eV/Ang:
  0 Cu   -0.00048    0.00054    0.03791
  1 Cu   -0.00476   -0.00053    0.04873
  2 Cu    0.00083   -0.00825    0.04241
  3 Cu    0.00750   -0.00144    0.02774
  4 Cu   -0.01647   -0.02262   -0.12944
  5 Cu   -0.00877    0.02898    0.02974
  6 Cu    0.03330   -0.00688   -0.01996
  7 Cu   -0.00812    0.00503   -0.08434
  8 Cu   -0.00023    0.00096    0.00115
  9 Cu   -0.00012    0.00044    0.00109
 10 Cu    0.00208    0.00294    0.00554
 11 Cu    0.00085   -0.00090   -0.00152
 12 Cu   -0.00360   -0.00174   -0.00145
 13 Cu   -0.00459   -0.00421    0.00508
 14 Cu   -0.00132    0.00103    0.02053
 15 Cu    0.00127    0.00014    0.00937
 16 Cu   -0.00024    0.00520    0.04940
 17 Cu    0.00903   -0.00015    0.03705
 18 Cu    0.00782    0.00161    0.03775
 19 Cu   -0.00497   -0.00377    0.03403
 20 Cu   -0.01458   -0.04482   -0.05177
 21 Cu   -0.00137    0.02336   -0.10640
 22 Cu   -0.00602   -0.00728   -0.03633
 23 Cu    0.00134    0.00143   -0.00324
 24 Cu   -0.00007   -0.00150   -0.00068
 25 Cu   -0.00024   -0.00277   -0.00783
 26 Cu    0.00151    0.00678   -0.00675
 27 Cu    0.00009    0.00263   -0.00603
 28 Cu   -0.00411    0.00585    0.01180
 29 Cu   -0.00078    0.00500    0.01585
 30 Cu    0.00589    0.00266    0.04666
 31 Cu    0.00358   -0.00460    0.05046
 32 Cu    0.00905    0.01554   -0.08980
 33 Cu   -0.00596   -0.02287   -0.09977
 34 Cu   -0.00166    0.00010   -0.00167
 35 Cu    0.00386   -0.00005   -0.01311
 36 Cu    0.00408   -0.00082    0.01015
 37 Cu   -0.00748    0.00007   -0.00226
 38 Cu   -0.00455    0.00852    0.04107
 39 Cu   -0.00391    0.00601    0.05313
 40 Cu   -0.01125   -0.00384   -0.11643
 41 Cu    0.00710   -0.00738   -0.09585
 42 Cu    0.00795    0.00508   -0.07651
 43 Cu    0.00195   -0.00001   -0.00130
 44 Cu    0.00176   -0.00125   -0.00091
 45 Cu    0.00232    0.00146    0.01913
 46 Cu    0.00405    0.00093    0.00662
 47 Cu    0.00544    0.00236    0.00823
 48 H    -0.03076    0.01702   -0.01333
 49 H     0.00053   -0.00026    0.00750
 50 H     0.14376    0.07998   -0.07656
 51 H     0.26047    0.06118    0.02878
 52 H     0.04233    0.02232    0.15873
 53 H    -0.02429   -0.00954    0.00232
 54 H     0.01564   -0.00470   -0.00597
 55 H     0.09191    0.07553    0.04429
 56 H     0.08823   -0.05008    0.05593
 57 H    -0.03892    0.02864    0.01113
 58 H    -0.03159   -0.01148   -0.15517
 59 H    -0.07883    0.01683    0.13254
 60 H     0.26682   -0.01437    0.02277
 61 H     0.03169    0.00234    0.18123
 62 H    -0.05372   -0.07915    0.01725
 63 H    -0.02300    0.00012   -0.06407
 64 H    -0.18098   -0.16512   -0.06698
 65 H    -0.18432    0.22869   -0.09047
 66 O    -0.15043   -0.06905    0.04987
 67 O    -0.30537   -0.05165   -0.15140
 68 O     0.12069    0.06962    0.06357
 69 O    -0.08343    0.02795   -0.10402
 70 O     0.18394    0.04103    0.08201
 71 O    -0.36106    0.10306   -0.17554
 72 O     0.06401    0.00813   -0.00166
 73 O     0.47947   -0.04099    0.20801
 74 Cu   -0.00038    0.00049    0.04002
 75 Cu   -0.00551   -0.00291    0.04697
 76 Cu   -0.00038   -0.00400    0.03961
 77 Cu    0.00196   -0.00614    0.02349
 78 Cu   -0.04534   -0.00622   -0.08427
 79 Cu   -0.01286    0.03235    0.03154
 80 Cu    0.00190   -0.02568   -0.07576
 81 Cu   -0.01370    0.00199   -0.08767
 82 Cu   -0.00121    0.00393    0.00215
 83 Cu   -0.00415    0.00003   -0.00409
 84 Cu    0.00399   -0.00149   -0.00445
 85 Cu    0.00457   -0.00165   -0.01059
 86 Cu    0.00457    0.00465    0.00754
 87 Cu    0.00175   -0.00184    0.00426
 88 Cu   -0.00011   -0.00392   -0.00563
 89 Cu   -0.00248    0.00123   -0.00739
 90 Cu   -0.00051    0.00437    0.04902
 91 Cu    0.01060   -0.00040    0.03895
 92 Cu    0.00546    0.00531    0.03706
 93 Cu   -0.00602   -0.00086    0.03550
 94 Cu   -0.01389   -0.04460   -0.05455
 95 Cu   -0.00224    0.01964   -0.10313
 96 Cu   -0.02122    0.00200   -0.09771
 97 Cu   -0.00115    0.00315   -0.00759
 98 Cu   -0.00112   -0.00329   -0.00438
 99 Cu   -0.00339    0.00233   -0.00499
100 Cu   -0.00165    0.00144   -0.00203
101 Cu    0.00523   -0.00093    0.01004
102 Cu    0.00201    0.00329    0.00429
103 Cu    0.00378    0.00103    0.00640
104 Cu   -0.00076    0.00112    0.04211
105 Cu    0.00045    0.00006    0.05223
106 Cu    0.00699    0.01479   -0.09631
107 Cu   -0.00527   -0.00318   -0.03661
108 Cu   -0.00157    0.00016   -0.00260
109 Cu   -0.00028    0.00101   -0.00328
110 Cu   -0.00871   -0.00092   -0.00931
111 Cu    0.00608   -0.00071    0.00324
112 Cu   -0.00367    0.00779    0.04083
113 Cu   -0.00260    0.00492    0.05058
114 Cu   -0.01169   -0.03740   -0.07749
115 Cu    0.00740   -0.01005   -0.09168
116 Cu   -0.00586   -0.00213   -0.02648
117 Cu    0.00432   -0.00234   -0.00583
118 Cu    0.00125    0.00070   -0.00735
119 Cu    0.00290    0.00188    0.00522
120 Cu   -0.00506    0.00080    0.00029
121 Cu   -0.00494    0.00570    0.00836
122 H     0.07588    0.00370    0.00462
123 H     0.00044    0.00043   -0.00391
124 H    -0.00147    0.02880   -0.00801
125 H    -0.11050    0.02680   -0.03026
126 H    -0.01882    0.01062    0.04818
127 H    -0.06659   -0.02004    0.02611
128 H     0.15496    0.31287    0.13209
129 H    -0.17859    0.26987   -0.10521
130 H    -0.10402    0.09379    0.00576
131 H    -0.00171   -0.00528    0.05259
132 H     0.00216   -0.05007    0.00723
133 H     0.03006    0.02326   -0.00686
134 H    -0.00206    0.00921    0.01301
135 H    -0.02487   -0.02394    0.02384
136 H    -0.00148    0.03072    0.00689
137 H    -0.12236   -0.16973   -0.09180
138 H    -0.11437    0.07556   -0.05777
139 O    -0.03839   -0.04408    0.03524
140 O     0.16120   -0.03422   -0.05880
141 O     0.07706    0.01744   -0.03369
142 O    -0.00902   -0.61838   -0.02006
143 O     0.00397   -0.04937   -0.02953
144 O    -0.02584    0.03330    0.01607
145 O     0.25036   -0.06730   -0.00646
146 O     0.22957    0.11148    0.17733

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|    H  HO       H H    H OHO       H |  
 |   H|O     OH    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137434    1.484172   14.203747    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441394    3.692159   14.170190    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740707    1.483955   14.195416    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010193    3.698675   14.170255    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276832    4.443130   16.313057    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991604    2.206994   16.317698    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.693561    4.445121   16.235284    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429205    2.205102   16.267907    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726868    5.931686   14.183525    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013350    8.153982   14.178568    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291496    5.907580   14.198982    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579472    8.152562   14.169310    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574028    6.658432   16.239850    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287315    8.859884   16.265936    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998478    6.658580   16.276540    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302389    1.474179   14.192163    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589257    3.699622   14.210234    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162092    4.446992   16.227783    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581660    2.202808   16.382834    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156646    5.928792   14.171986    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439075    8.149852   14.169381    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714373    8.886028   16.241305    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429577    6.670929   16.276421    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142872    8.880308   16.243915    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432218    1.718766   19.838612    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245996    2.972135   17.211858    ( 0.0000,  0.0000,  0.0000)
  50 H      6.722538    2.464917   20.017854    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011890    4.587066   19.680714    ( 0.0000,  0.0000,  0.0000)
  52 H      4.162627    4.556668   18.594852    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739104    3.795567   19.693365    ( 0.0000,  0.0000,  0.0000)
  54 H      1.354777    4.718975   18.551904    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756362    1.544144   20.285696    ( 0.0000,  0.0000,  0.0000)
  56 H      4.717032    3.127011   20.308280    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374402    5.997259   19.681802    ( 0.0000,  0.0000,  0.0000)
  58 H      7.351295    6.944594   18.620493    ( 0.0000,  0.0000,  0.0000)
  59 H      6.613415    6.886113   20.046563    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038547    9.011969   19.643760    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209347    9.009947   18.579848    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808745    8.264285   19.726855    ( 0.0000,  0.0000,  0.0000)
  63 H      1.266814    9.226535   18.581484    ( 0.0000,  0.0000,  0.0000)
  64 H      4.773737    5.987528   20.261104    ( 0.0000,  0.0000,  0.0000)
  65 H      4.735528    7.575486   20.267510    ( 0.0000,  0.0000,  0.0000)
  66 O      7.651067    2.539735   19.574383    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023495    4.596258   19.581737    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329070    0.212028   19.572167    ( 0.0000,  0.0000,  0.0000)
  69 O      5.226968    2.343102   20.663757    ( 0.0000,  0.0000,  0.0000)
  70 O      7.569059    6.952068   19.587300    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050973    9.003038   19.565891    ( 0.0000,  0.0000,  0.0000)
  72 O      1.298750    4.687700   19.550165    ( 0.0000,  0.0000,  0.0000)
  73 O      5.230612    6.792099   20.643351    ( 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     8.847860    1.486060   14.205529    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145464    3.698257   14.194091    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449835    1.484883   14.194569    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720635    3.697012   14.170136    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996617    4.441398   16.316136    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705660    2.204444   16.318167    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422551    4.448122   16.235627    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146543    2.200893   16.270542    ( 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    11.442814    5.931843   14.183522    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726465    8.153286   14.178881    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005824    5.906666   14.199217    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289557    8.153196   14.170822    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290263    6.654705   16.250388    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002734    8.857011   16.275223    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720612    6.659941   16.283703    ( 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    14.010507    1.469450   14.190997    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290159    3.693869   14.181038    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883543    4.451975   16.321148    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290880    2.204762   16.361627    ( 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     8.870244    5.917933   14.195068    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152087    8.150069   14.167057    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435127    8.886959   16.244796    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155154    6.679290   16.269112    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858138    8.880833   16.238100    ( 0.0000,  0.0000,  0.0000)
 122 H      8.130575    1.717148   19.863061    ( 0.0000,  0.0000,  0.0000)
 123 H     13.962730    2.965755   17.212615    ( 0.0000,  0.0000,  0.0000)
 124 H     14.437551    2.484666   20.028859    ( 0.0000,  0.0000,  0.0000)
 125 H     10.621804    4.691340   19.638733    ( 0.0000,  0.0000,  0.0000)
 126 H     11.891866    4.617398   18.621893    ( 0.0000,  0.0000,  0.0000)
 127 H      8.571201    3.860009   19.655678    ( 0.0000,  0.0000,  0.0000)
 128 H     12.444135    1.552742   20.282046    ( 0.0000,  0.0000,  0.0000)
 129 H     12.377291    3.138084   20.311354    ( 0.0000,  0.0000,  0.0000)
 130 H      8.590821    5.498019   19.701400    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070340    6.900989   18.584148    ( 0.0000,  0.0000,  0.0000)
 132 H     13.790209    6.760789   20.167812    ( 0.0000,  0.0000,  0.0000)
 133 H     10.732769    8.935531   19.649462    ( 0.0000,  0.0000,  0.0000)
 134 H     11.940193    8.963644   18.598041    ( 0.0000,  0.0000,  0.0000)
 135 H      8.530007    8.274648   19.709923    ( 0.0000,  0.0000,  0.0000)
 136 H      9.022777    9.283407   18.606467    ( 0.0000,  0.0000,  0.0000)
 137 H     12.304631    5.878094   20.092622    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351123    7.622826   20.120438    ( 0.0000,  0.0000,  0.0000)
 139 O     15.367204    2.559601   19.600008    ( 0.0000,  0.0000,  0.0000)
 140 O     11.695291    4.683764   19.594862    ( 0.0000,  0.0000,  0.0000)
 141 O      9.128366    0.198870   19.581298    ( 0.0000,  0.0000,  0.0000)
 142 O     12.908600    2.364121   20.641029    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221912    6.858046   19.575386    ( 0.0000,  0.0000,  0.0000)
 144 O     11.765502    8.924244   19.580321    ( 0.0000,  0.0000,  0.0000)
 145 O      9.168656    4.688045   19.553630    ( 0.0000,  0.0000,  0.0000)
 146 O     12.801029    6.752355   20.493243    ( 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  16:14:57  -3.91   +inf  -537.168010    3             
iter:   2  16:15:54  -5.16  -3.40  -537.162039    3             
iter:   3  16:16:51  -5.33  -3.47  -537.160878    3             
iter:   4  16:17:48  -5.06  -3.49  -537.157321    3             
iter:   5  16:18:45  -5.40  -3.63  -537.155333    3             
iter:   6  16:19:42  -5.81  -3.83  -537.154940    3             
iter:   7  16:20:39  -6.05  -3.94  -537.154905    2             
iter:   8  16:21:36  -6.24  -4.09  -537.154912    2             
iter:   9  16:22:34  -6.33  -4.17  -537.154675    2             
iter:  10  16:23:31  -7.09  -4.32  -537.154715    2             
iter:  11  16:24:28  -7.19  -4.38  -537.154644    2             
iter:  12  16:25:25  -6.99  -4.56  -537.154602    2             
iter:  13  16:26:22  -7.68  -4.60  -537.154606    2             

Converged after 13 iterations.

Dipole moment: (80.455608, -32.126383, -0.788396) |e|*Ang

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

Kinetic:       -1208.537040
Potential:     +905.653390
External:        +0.000000
XC:            -255.646231
Entropy (-ST):   -1.054718
Local:          +21.902634
--------------------------
Free energy:   -537.681965
Extrapolated:  -537.154606

Fermi level: -2.65767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79622    0.39994
  0   592     -2.70965    0.31355
  0   593     -2.66538    0.25963
  0   594     -2.61289    0.19494

  1   591     -2.79004    0.39490
  1   592     -2.73511    0.34224
  1   593     -2.71712    0.32220
  1   594     -2.65974    0.25258


No gap

Forces in eV/Ang:
  0 Cu   -0.00053    0.00070    0.03392
  1 Cu   -0.00503   -0.00042    0.04514
  2 Cu    0.00132   -0.00842    0.03920
  3 Cu    0.00799   -0.00123    0.02391
  4 Cu   -0.01694   -0.02314   -0.12874
  5 Cu   -0.00890    0.02923    0.03087
  6 Cu    0.03387   -0.00710   -0.01940
  7 Cu   -0.00877    0.00467   -0.08263
  8 Cu   -0.00145    0.00035   -0.00155
  9 Cu   -0.00060   -0.00093   -0.00226
 10 Cu    0.00276    0.00329    0.00011
 11 Cu    0.00185   -0.00083   -0.00262
 12 Cu    0.00022   -0.00150   -0.00439
 13 Cu    0.00142   -0.00168   -0.00159
 14 Cu    0.00095    0.00066    0.00221
 15 Cu    0.00202    0.00066   -0.00213
 16 Cu   -0.00087    0.00495    0.04621
 17 Cu    0.00823   -0.00024    0.03496
 18 Cu    0.00773    0.00163    0.03353
 19 Cu   -0.00546   -0.00383    0.03013
 20 Cu   -0.01535   -0.04432   -0.05212
 21 Cu   -0.00232    0.02283   -0.10625
 22 Cu   -0.00535   -0.00754   -0.03566
 23 Cu    0.00071    0.00171   -0.00570
 24 Cu    0.00065    0.00092   -0.00317
 25 Cu    0.00197   -0.00169   -0.00255
 26 Cu    0.00233    0.00657   -0.00109
 27 Cu    0.00477    0.00319   -0.00598
 28 Cu    0.00242    0.00443    0.00240
 29 Cu    0.00195    0.00432   -0.00518
 30 Cu    0.00523    0.00291    0.04382
 31 Cu    0.00285   -0.00463    0.04876
 32 Cu    0.00883    0.01602   -0.09068
 33 Cu   -0.00576   -0.02296   -0.09891
 34 Cu    0.00097   -0.00098   -0.00183
 35 Cu    0.00278   -0.00202   -0.01204
 36 Cu    0.00078   -0.00056   -0.00199
 37 Cu   -0.00337    0.00149   -0.00473
 38 Cu   -0.00379    0.00886    0.03797
 39 Cu   -0.00386    0.00587    0.04930
 40 Cu   -0.01174   -0.00375   -0.11655
 41 Cu    0.00708   -0.00740   -0.09474
 42 Cu    0.00807    0.00521   -0.07538
 43 Cu    0.00004   -0.00044   -0.00209
 44 Cu    0.00015   -0.00088   -0.00334
 45 Cu    0.00435    0.00198    0.00064
 46 Cu    0.00245    0.00022   -0.00522
 47 Cu    0.00134    0.00098   -0.00348
 48 H    -0.02250    0.00311   -0.00628
 49 H    -0.00119   -0.00010    0.00344
 50 H     0.09177    0.07634   -0.04580
 51 H     0.10210    0.05072    0.03588
 52 H     0.03050    0.01397    0.13535
 53 H    -0.01293    0.00148   -0.00121
 54 H     0.00918   -0.00341    0.00898
 55 H     0.04845    0.04343    0.02587
 56 H     0.04154   -0.01374    0.02890
 57 H    -0.02410    0.00756    0.00647
 58 H    -0.01425   -0.00949   -0.12213
 59 H     0.04005    0.00850    0.08137
 60 H     0.09771   -0.01855    0.02979
 61 H     0.02296    0.00442    0.14374
 62 H    -0.02881   -0.03922    0.01284
 63 H    -0.02201   -0.00166   -0.04170
 64 H    -0.11278   -0.10913   -0.01427
 65 H    -0.10773    0.14112   -0.02263
 66 O    -0.08674   -0.03875    0.02687
 67 O    -0.10861   -0.02440   -0.12221
 68 O     0.06859    0.03665    0.04769
 69 O    -0.02486    0.00660   -0.06316
 70 O     0.04750    0.02174    0.10554
 71 O    -0.13702    0.08289   -0.12588
 72 O     0.04483   -0.00913   -0.01053
 73 O     0.28215   -0.00691    0.14964
 74 Cu   -0.00036    0.00038    0.04088
 75 Cu   -0.00513   -0.00309    0.04749
 76 Cu   -0.00104   -0.00375    0.03925
 77 Cu    0.00123   -0.00631    0.02436
 78 Cu   -0.04636   -0.00667   -0.08375
 79 Cu   -0.01231    0.03273    0.03068
 80 Cu    0.00223   -0.02654   -0.07547
 81 Cu   -0.01351    0.00156   -0.08686
 82 Cu    0.00015    0.00205    0.00561
 83 Cu   -0.00099   -0.00104   -0.00202
 84 Cu    0.00166   -0.00208   -0.00052
 85 Cu    0.00307   -0.00064   -0.00339
 86 Cu   -0.00081    0.00215   -0.00012
 87 Cu   -0.00106   -0.00068    0.00180
 88 Cu   -0.00008   -0.00150   -0.00205
 89 Cu   -0.00085    0.00012   -0.00279
 90 Cu    0.00035    0.00459    0.04815
 91 Cu    0.01146   -0.00037    0.03670
 92 Cu    0.00541    0.00533    0.03762
 93 Cu   -0.00546   -0.00081    0.03549
 94 Cu   -0.01395   -0.04444   -0.05397
 95 Cu   -0.00159    0.01977   -0.10424
 96 Cu   -0.02117    0.00261   -0.09680
 97 Cu   -0.00130    0.00149    0.00171
 98 Cu   -0.00101   -0.00133   -0.00079
 99 Cu   -0.00221    0.00227   -0.00096
100 Cu   -0.00165    0.00133   -0.00082
101 Cu   -0.00050   -0.00139   -0.00255
102 Cu   -0.00359    0.00185   -0.00314
103 Cu    0.00015    0.00162   -0.00106
104 Cu    0.00008    0.00089    0.04172
105 Cu    0.00132   -0.00001    0.05028
106 Cu    0.00698    0.01463   -0.09553
107 Cu   -0.00527   -0.00322   -0.03701
108 Cu   -0.00244    0.00059   -0.00157
109 Cu   -0.00106   -0.00037   -0.00188
110 Cu   -0.00276   -0.00027   -0.01878
111 Cu   -0.00277    0.00182   -0.00440
112 Cu   -0.00452    0.00747    0.04004
113 Cu   -0.00279    0.00501    0.05046
114 Cu   -0.01128   -0.03786   -0.07694
115 Cu    0.00813   -0.00869   -0.09303
116 Cu   -0.00650   -0.00241   -0.02613
117 Cu    0.00348    0.00071   -0.00397
118 Cu    0.00116    0.00103   -0.00093
119 Cu    0.00019    0.00161    0.00402
120 Cu   -0.00226    0.00228    0.00016
121 Cu   -0.00110    0.00351    0.00609
122 H     0.06601    0.00694    0.00087
123 H    -0.00064    0.00075   -0.00451
124 H     0.00129    0.02026   -0.00559
125 H     0.02331    0.02167   -0.01552
126 H     0.01926    0.01125   -0.03988
127 H    -0.04621   -0.04173    0.02543
128 H     0.06173    0.14549    0.06107
129 H    -0.06698    0.10986   -0.03782
130 H     0.00591   -0.02969   -0.02324
131 H    -0.00303   -0.00841    0.03303
132 H    -0.02136   -0.03050    0.01620
133 H     0.02138    0.02321   -0.00795
134 H     0.00319    0.00890   -0.02389
135 H    -0.00503    0.00361    0.00394
136 H    -0.00519    0.02699   -0.02284
137 H    -0.03683   -0.05614   -0.03094
138 H    -0.04362    0.01990   -0.01521
139 O    -0.03696   -0.02391    0.01609
140 O    -0.03195   -0.00647    0.03776
141 O     0.03868   -0.00236    0.01151
142 O    -0.02565   -0.26150   -0.01582
143 O     0.01106   -0.02495   -0.02062
144 O    -0.02056    0.03077    0.03865
145 O     0.11387    0.09366    0.02225
146 O     0.08166    0.00885    0.03717

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|    H  HO       H H    H OHO       H |  
 |   H|O      H    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.136984    1.483903   14.202851    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441376    3.691469   14.168906    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741662    1.484775   14.193937    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011181    3.699256   14.169643    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277124    4.444775   16.312569    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991879    2.207466   16.315670    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694192    4.445189   16.231633    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430028    2.205203   16.265917    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726380    5.931998   14.181398    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013546    8.155721   14.176423    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292679    5.907762   14.198735    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580374    8.153218   14.169797    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575022    6.659085   16.238320    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288478    8.860562   16.262701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998364    6.659871   16.266584    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304122    1.474431   14.192295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589813    3.698738   14.209507    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162390    4.446677   16.225829    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581686    2.204568   16.386288    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156013    5.928119   14.171030    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438842    8.150066   14.168703    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715528    8.887056   16.237946    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429356    6.671079   16.271962    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142788    8.880442   16.241863    ( 0.0000,  0.0000,  0.0000)
  48 H      0.422509    1.719329   19.839232    ( 0.0000,  0.0000,  0.0000)
  49 H      6.241683    2.974328   17.211350    ( 0.0000,  0.0000,  0.0000)
  50 H      6.736535    2.489274   20.007586    ( 0.0000,  0.0000,  0.0000)
  51 H      3.025260    4.592735   19.695041    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171518    4.546242   18.609113    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735588    3.791411   19.691072    ( 0.0000,  0.0000,  0.0000)
  54 H      1.354697    4.717463   18.553398    ( 0.0000,  0.0000,  0.0000)
  55 H      4.760686    1.548877   20.292170    ( 0.0000,  0.0000,  0.0000)
  56 H      4.725874    3.129246   20.317267    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373275    5.992546   19.682496    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355601    6.950140   18.614825    ( 0.0000,  0.0000,  0.0000)
  59 H      6.651066    6.885821   20.059609    ( 0.0000,  0.0000,  0.0000)
  60 H      3.048180    9.014463   19.655564    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216727    9.026283   18.595624    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806949    8.262337   19.735157    ( 0.0000,  0.0000,  0.0000)
  63 H      1.249396    9.223519   18.579950    ( 0.0000,  0.0000,  0.0000)
  64 H      4.786138    5.987068   20.315140    ( 0.0000,  0.0000,  0.0000)
  65 H      4.737672    7.583512   20.324707    ( 0.0000,  0.0000,  0.0000)
  66 O      7.663968    2.549794   19.574695    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025173    4.611368   19.591992    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327861    0.217250   19.574529    ( 0.0000,  0.0000,  0.0000)
  69 O      5.243918    2.346783   20.653015    ( 0.0000,  0.0000,  0.0000)
  70 O      7.581693    6.953011   19.586820    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048211    9.015152   19.575598    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303053    4.683161   19.551660    ( 0.0000,  0.0000,  0.0000)
  73 O      5.250023    6.797693   20.697260    ( 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     8.848472    1.485917   14.208047    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146795    3.697797   14.194096    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448716    1.484727   14.195139    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720163    3.697295   14.170869    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996626    4.441511   16.313973    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705305    2.204823   16.315970    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423864    4.449184   16.237493    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146856    2.200942   16.271897    ( 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    11.442613    5.931505   14.184755    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726151    8.154042   14.178317    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006018    5.906743   14.198273    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289273    8.153180   14.170342    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290120    6.654616   16.248402    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002457    8.857401   16.273073    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721225    6.661081   16.280384    ( 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    14.009477    1.469843   14.190430    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289606    3.692868   14.180518    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.885323    4.452877   16.315185    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289475    2.205179   16.360516    ( 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     8.870833    5.918921   14.193218    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152283    8.150260   14.167708    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435251    8.887893   16.243438    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156283    6.680653   16.268776    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858383    8.881123   16.239289    ( 0.0000,  0.0000,  0.0000)
 122 H      8.138641    1.729211   19.866335    ( 0.0000,  0.0000,  0.0000)
 123 H     13.961189    2.967190   17.210773    ( 0.0000,  0.0000,  0.0000)
 124 H     14.429777    2.488465   20.026014    ( 0.0000,  0.0000,  0.0000)
 125 H     10.624527    4.700410   19.638145    ( 0.0000,  0.0000,  0.0000)
 126 H     11.904973    4.627306   18.622471    ( 0.0000,  0.0000,  0.0000)
 127 H      8.588964    3.869883   19.659435    ( 0.0000,  0.0000,  0.0000)
 128 H     12.435841    1.562759   20.286365    ( 0.0000,  0.0000,  0.0000)
 129 H     12.366863    3.148028   20.317958    ( 0.0000,  0.0000,  0.0000)
 130 H      8.610015    5.506182   19.701918    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067651    6.893493   18.587035    ( 0.0000,  0.0000,  0.0000)
 132 H     13.774560    6.746164   20.176351    ( 0.0000,  0.0000,  0.0000)
 133 H     10.741354    8.941898   19.651113    ( 0.0000,  0.0000,  0.0000)
 134 H     11.945444    8.968682   18.600415    ( 0.0000,  0.0000,  0.0000)
 135 H      8.530852    8.280143   19.705188    ( 0.0000,  0.0000,  0.0000)
 136 H      9.025364    9.299420   18.614377    ( 0.0000,  0.0000,  0.0000)
 137 H     12.291459    5.864698   20.085881    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351803    7.612029   20.129895    ( 0.0000,  0.0000,  0.0000)
 139 O     15.357563    2.558015   19.595898    ( 0.0000,  0.0000,  0.0000)
 140 O     11.700577    4.687854   19.597867    ( 0.0000,  0.0000,  0.0000)
 141 O      9.129248    0.205097   19.585756    ( 0.0000,  0.0000,  0.0000)
 142 O     12.900250    2.363221   20.642770    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220635    6.853231   19.577145    ( 0.0000,  0.0000,  0.0000)
 144 O     11.767492    8.930416   19.581880    ( 0.0000,  0.0000,  0.0000)
 145 O      9.184138    4.697132   19.558672    ( 0.0000,  0.0000,  0.0000)
 146 O     12.790671    6.740443   20.489256    ( 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  16:27:57  -2.99   +inf  -537.228413    3             
iter:   2  16:28:55  -4.34  -2.97  -537.198848    3             
iter:   3  16:29:52  -4.45  -3.08  -537.185661    3             
iter:   4  16:30:49  -4.30  -3.15  -537.180311    3             
iter:   5  16:31:46  -4.68  -3.13  -537.162808    3             
iter:   6  16:32:43  -5.17  -3.44  -537.161194    3             
iter:   7  16:33:40  -5.36  -3.55  -537.160016    3             
iter:   8  16:34:37  -5.37  -3.73  -537.159711    2             
iter:   9  16:35:34  -6.20  -3.80  -537.159065    2             
iter:  10  16:36:31  -6.27  -3.94  -537.158837    2             
iter:  11  16:37:28  -5.97  -3.98  -537.158982    3             
iter:  12  16:38:25  -6.78  -4.10  -537.158902    2             
iter:  13  16:39:22  -6.86  -4.28  -537.158852    2             
iter:  14  16:40:20  -7.40  -4.36  -537.158815    2             
iter:  15  16:41:17  -7.01  -4.52  -537.158766    2             
iter:  16  16:42:14  -7.47  -4.62  -537.158779    2             

Converged after 16 iterations.

Dipole moment: (81.682606, -33.866269, -0.781424) |e|*Ang

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

Kinetic:       -1207.005591
Potential:     +904.516268
External:        +0.000000
XC:            -256.079778
Entropy (-ST):   -1.054754
Local:          +21.937698
--------------------------
Free energy:   -537.686156
Extrapolated:  -537.158779

Fermi level: -2.65444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79383    0.40061
  0   592     -2.70549    0.31246
  0   593     -2.66239    0.25992
  0   594     -2.60989    0.19521

  1   591     -2.78657    0.39470
  1   592     -2.73248    0.34288
  1   593     -2.71404    0.32237
  1   594     -2.65615    0.25214


No gap

Forces in eV/Ang:
  0 Cu   -0.00035    0.00072    0.03645
  1 Cu   -0.00509   -0.00059    0.04786
  2 Cu    0.00189   -0.00828    0.04211
  3 Cu    0.00823   -0.00143    0.02666
  4 Cu   -0.01557   -0.02209   -0.13358
  5 Cu   -0.00895    0.02966    0.02744
  6 Cu    0.03472   -0.00765   -0.02168
  7 Cu   -0.00620    0.00740   -0.08852
  8 Cu    0.00012    0.00155    0.00235
  9 Cu   -0.00108    0.00239    0.00114
 10 Cu   -0.00051    0.00228    0.00368
 11 Cu    0.00215   -0.00104   -0.00277
 12 Cu    0.00241   -0.00051   -0.00301
 13 Cu   -0.00192   -0.00296    0.00655
 14 Cu    0.00006    0.00347    0.02064
 15 Cu   -0.00316    0.00051    0.00669
 16 Cu   -0.00145    0.00494    0.04927
 17 Cu    0.00787    0.00003    0.03802
 18 Cu    0.00794    0.00159    0.03611
 19 Cu   -0.00541   -0.00369    0.03315
 20 Cu   -0.01234   -0.04416   -0.05368
 21 Cu   -0.00025    0.02279   -0.11066
 22 Cu   -0.00553   -0.00860   -0.03738
 23 Cu    0.00197   -0.00123   -0.00502
 24 Cu    0.00279   -0.00378   -0.00274
 25 Cu    0.00261   -0.00346   -0.01222
 26 Cu    0.00241    0.00404   -0.00938
 27 Cu    0.00226    0.00079    0.00340
 28 Cu   -0.00097    0.00351    0.01826
 29 Cu    0.00558    0.00327    0.03127
 30 Cu    0.00497    0.00295    0.04664
 31 Cu    0.00220   -0.00486    0.05225
 32 Cu    0.01161    0.01712   -0.08798
 33 Cu   -0.00673   -0.02325   -0.10239
 34 Cu   -0.00273    0.00340   -0.00427
 35 Cu    0.00316    0.00271   -0.01100
 36 Cu    0.00158   -0.00000    0.00767
 37 Cu   -0.00345    0.00102   -0.00810
 38 Cu   -0.00334    0.00872    0.04064
 39 Cu   -0.00336    0.00601    0.05168
 40 Cu   -0.01215   -0.00369   -0.11854
 41 Cu    0.00635   -0.00622   -0.10170
 42 Cu    0.00691    0.00446   -0.08134
 43 Cu    0.00137    0.00047   -0.00163
 44 Cu    0.00102    0.00094   -0.00246
 45 Cu    0.00102   -0.00126    0.01774
 46 Cu    0.00436    0.00142    0.00611
 47 Cu    0.00393    0.00250    0.00705
 48 H    -0.00445   -0.03558   -0.00043
 49 H     0.00571   -0.00041    0.00851
 50 H    -0.04210   -0.01452    0.03887
 51 H    -0.26503    0.04889    0.02194
 52 H     0.00684    0.04059    0.10088
 53 H     0.04022    0.07440   -0.00474
 54 H     0.03311   -0.00260    0.01637
 55 H     0.03937    0.00685   -0.00548
 56 H    -0.03117    0.09348   -0.01125
 57 H    -0.01297    0.01799    0.01342
 58 H     0.00252   -0.01693    0.16172
 59 H    -0.24331    0.01981    0.16044
 60 H    -0.32237    0.00542   -0.00050
 61 H     0.01054   -0.00889    0.00510
 62 H     0.09519    0.17565   -0.01793
 63 H     0.02195    0.00078    0.12050
 64 H     0.04118    0.18675    0.07992
 65 H     0.12993   -0.18011    0.08636
 66 O     0.07075    0.11761   -0.12970
 67 O     0.31371   -0.00740   -0.08492
 68 O    -0.12408   -0.22745   -0.08473
 69 O     0.08901   -0.02221    0.05575
 70 O     0.32651    0.02605   -0.28427
 71 O     0.32455    0.06731    0.03860
 72 O    -0.07794   -0.08431   -0.00622
 73 O    -0.04404    0.02830   -0.27346
 74 Cu   -0.00069    0.00043    0.04414
 75 Cu   -0.00510   -0.00296    0.05055
 76 Cu   -0.00160   -0.00393    0.04264
 77 Cu    0.00107   -0.00633    0.02787
 78 Cu   -0.04563   -0.00709   -0.08178
 79 Cu   -0.01396    0.03288    0.03488
 80 Cu    0.00055   -0.02574   -0.07582
 81 Cu   -0.01536    0.00239   -0.08689
 82 Cu   -0.00173    0.00515   -0.00469
 83 Cu   -0.00372    0.00124   -0.00566
 84 Cu    0.00513    0.00077   -0.00958
 85 Cu    0.00308   -0.00102   -0.01391
 86 Cu    0.00175    0.00811    0.00989
 87 Cu   -0.00069   -0.00036    0.00999
 88 Cu   -0.00526   -0.00320   -0.00174
 89 Cu   -0.00454    0.00597   -0.00225
 90 Cu    0.00067    0.00466    0.05131
 91 Cu    0.01175   -0.00021    0.03989
 92 Cu    0.00529    0.00518    0.04120
 93 Cu   -0.00519   -0.00072    0.03899
 94 Cu   -0.01472   -0.04425   -0.05525
 95 Cu   -0.00345    0.01961   -0.10159
 96 Cu   -0.02202    0.00129   -0.09961
 97 Cu   -0.00112    0.00265   -0.01167
 98 Cu   -0.00125   -0.00528   -0.00627
 99 Cu   -0.00470    0.00153   -0.00536
100 Cu   -0.00188    0.00169   -0.00266
101 Cu    0.00447   -0.00023    0.00787
102 Cu    0.00287    0.00341    0.00558
103 Cu    0.00030   -0.00297    0.01578
104 Cu    0.00055    0.00077    0.04470
105 Cu    0.00195    0.00001    0.05334
106 Cu    0.00597    0.01469   -0.09664
107 Cu   -0.00422   -0.00560   -0.03287
108 Cu    0.00067   -0.00101   -0.00442
109 Cu    0.00038    0.00372   -0.00321
110 Cu   -0.01116    0.00022   -0.00812
111 Cu    0.00812   -0.00201   -0.00049
112 Cu   -0.00481    0.00760    0.04360
113 Cu   -0.00342    0.00518    0.05378
114 Cu   -0.01065   -0.03560   -0.07746
115 Cu    0.00681   -0.01016   -0.08939
116 Cu   -0.00426   -0.00314   -0.02498
117 Cu    0.00407   -0.00351   -0.00273
118 Cu   -0.00046    0.00042   -0.00808
119 Cu    0.00062   -0.00062    0.01293
120 Cu   -0.00905   -0.00400    0.00534
121 Cu   -0.00479    0.00451    0.01445
122 H     0.08698   -0.10500    0.05870
123 H     0.00114   -0.00055   -0.00203
124 H    -0.03225   -0.00101    0.01251
125 H    -0.01044    0.00330   -0.02173
126 H    -0.01871    0.00591    0.08217
127 H    -0.09322   -0.09702    0.02546
128 H    -0.11397   -0.17291   -0.08364
129 H     0.11086   -0.15306    0.05961
130 H    -0.06958    0.06207   -0.00578
131 H    -0.00828    0.00347    0.01112
132 H     0.16370   -0.00527   -0.05240
133 H    -0.12262    0.02325   -0.00941
134 H    -0.00703    0.00971   -0.01825
135 H     0.01254    0.01926    0.02461
136 H    -0.00841    0.03917   -0.08541
137 H    -0.07290   -0.12910   -0.06147
138 H    -0.10887    0.14209   -0.08896
139 O    -0.02447    0.03905    0.00765
140 O     0.01710   -0.01322   -0.10334
141 O     0.03640   -0.03277    0.04958
142 O    -0.01168    0.35114    0.03072
143 O     0.02223   -0.03814    0.00818
144 O     0.13763   -0.00075    0.03367
145 O     0.23134    0.03066   -0.00973
146 O     0.01745   -0.03168    0.22871

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|    H  HO       H H    H OHO       H |  
 |   H|O      H    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137179    1.484020   14.203239    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441384    3.691768   14.169463    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741248    1.484419   14.194578    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010752    3.699004   14.169909    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276998    4.444061   16.312781    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991759    2.207261   16.316550    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.693918    4.445159   16.233217    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429671    2.205159   16.266780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726592    5.931863   14.182321    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013461    8.154966   14.177354    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292165    5.907683   14.198842    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579983    8.152934   14.169586    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574591    6.658801   16.238984    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287974    8.860268   16.264104    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998413    6.659311   16.270903    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303370    1.474322   14.192238    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589572    3.699122   14.209822    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162261    4.446813   16.226677    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581675    2.203804   16.384790    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156287    5.928411   14.171445    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438943    8.149973   14.168997    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715027    8.886610   16.239403    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429452    6.671014   16.273897    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142825    8.880384   16.242753    ( 0.0000,  0.0000,  0.0000)
  48 H      0.426721    1.719085   19.838963    ( 0.0000,  0.0000,  0.0000)
  49 H      6.243554    2.973377   17.211570    ( 0.0000,  0.0000,  0.0000)
  50 H      6.730462    2.478707   20.012041    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019459    4.590276   19.688825    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167661    4.550765   18.602926    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737113    3.793214   19.692067    ( 0.0000,  0.0000,  0.0000)
  54 H      1.354731    4.718119   18.552750    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758810    1.546824   20.289361    ( 0.0000,  0.0000,  0.0000)
  56 H      4.722038    3.128276   20.313368    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373764    5.994591   19.682195    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353733    6.947734   18.617284    ( 0.0000,  0.0000,  0.0000)
  59 H      6.634731    6.885948   20.053949    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044001    9.013381   19.650443    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213525    9.019196   18.588780    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807728    8.263182   19.731556    ( 0.0000,  0.0000,  0.0000)
  63 H      1.256952    9.224828   18.580616    ( 0.0000,  0.0000,  0.0000)
  64 H      4.780758    5.987268   20.291697    ( 0.0000,  0.0000,  0.0000)
  65 H      4.736742    7.580030   20.299893    ( 0.0000,  0.0000,  0.0000)
  66 O      7.658371    2.545430   19.574560    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024445    4.604813   19.587543    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328386    0.214984   19.573504    ( 0.0000,  0.0000,  0.0000)
  69 O      5.236564    2.345186   20.657676    ( 0.0000,  0.0000,  0.0000)
  70 O      7.576212    6.952601   19.587028    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049409    9.009896   19.571387    ( 0.0000,  0.0000,  0.0000)
  72 O      1.301186    4.685130   19.551011    ( 0.0000,  0.0000,  0.0000)
  73 O      5.241602    6.795266   20.673872    ( 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     8.848206    1.485979   14.206954    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146217    3.697997   14.194094    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449201    1.484795   14.194891    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720368    3.697172   14.170551    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996622    4.441462   16.314911    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705459    2.204658   16.316923    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423294    4.448723   16.236683    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146720    2.200921   16.271309    ( 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    11.442700    5.931652   14.184220    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726287    8.153714   14.178562    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005934    5.906709   14.198683    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289396    8.153187   14.170550    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290182    6.654655   16.249264    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002577    8.857232   16.274006    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720959    6.660586   16.281824    ( 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    14.009924    1.469672   14.190676    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289846    3.693302   14.180743    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.884551    4.452486   16.317772    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290084    2.204998   16.360998    ( 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     8.870577    5.918492   14.194021    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152198    8.150177   14.167426    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435197    8.887488   16.244027    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155793    6.680062   16.268922    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858277    8.880997   16.238773    ( 0.0000,  0.0000,  0.0000)
 122 H      8.135142    1.723978   19.864915    ( 0.0000,  0.0000,  0.0000)
 123 H     13.961857    2.966568   17.211572    ( 0.0000,  0.0000,  0.0000)
 124 H     14.433150    2.486817   20.027248    ( 0.0000,  0.0000,  0.0000)
 125 H     10.623345    4.696475   19.638400    ( 0.0000,  0.0000,  0.0000)
 126 H     11.899286    4.623007   18.622221    ( 0.0000,  0.0000,  0.0000)
 127 H      8.581258    3.865599   19.657805    ( 0.0000,  0.0000,  0.0000)
 128 H     12.439439    1.558413   20.284491    ( 0.0000,  0.0000,  0.0000)
 129 H     12.371387    3.143714   20.315093    ( 0.0000,  0.0000,  0.0000)
 130 H      8.601688    5.502640   19.701693    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068818    6.896745   18.585783    ( 0.0000,  0.0000,  0.0000)
 132 H     13.781349    6.752509   20.172646    ( 0.0000,  0.0000,  0.0000)
 133 H     10.737629    8.939136   19.650396    ( 0.0000,  0.0000,  0.0000)
 134 H     11.943166    8.966497   18.599385    ( 0.0000,  0.0000,  0.0000)
 135 H      8.530485    8.277759   19.707242    ( 0.0000,  0.0000,  0.0000)
 136 H      9.024242    9.292473   18.610945    ( 0.0000,  0.0000,  0.0000)
 137 H     12.297174    5.870510   20.088806    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351508    7.616713   20.125792    ( 0.0000,  0.0000,  0.0000)
 139 O     15.361745    2.558703   19.597681    ( 0.0000,  0.0000,  0.0000)
 140 O     11.698284    4.686080   19.596564    ( 0.0000,  0.0000,  0.0000)
 141 O      9.128865    0.202396   19.583822    ( 0.0000,  0.0000,  0.0000)
 142 O     12.903872    2.363612   20.642015    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221189    6.855320   19.576382    ( 0.0000,  0.0000,  0.0000)
 144 O     11.766628    8.927738   19.581204    ( 0.0000,  0.0000,  0.0000)
 145 O      9.177421    4.693190   19.556485    ( 0.0000,  0.0000,  0.0000)
 146 O     12.795165    6.745611   20.490985    ( 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  16:43:49  -3.71   +inf  -537.180954    3             
iter:   2  16:44:46  -4.95  -3.27  -537.173832    3             
iter:   3  16:45:43  -5.22  -3.38  -537.172765    3             
iter:   4  16:46:40  -4.99  -3.42  -537.167784    3             
iter:   5  16:47:37  -5.26  -3.56  -537.165137    3             
iter:   6  16:48:35  -5.83  -3.79  -537.164749    2             
iter:   7  16:49:32  -5.83  -3.89  -537.164607    3             
iter:   8  16:50:29  -6.16  -4.10  -537.164813    2             
iter:   9  16:51:26  -6.30  -4.12  -537.164403    2             
iter:  10  16:52:23  -7.34  -4.37  -537.164438    2             
iter:  11  16:53:20  -6.73  -4.43  -537.164344    2             
iter:  12  16:54:17  -7.30  -4.37  -537.164349    2             
iter:  13  16:55:14  -7.54  -4.64  -537.164375    2             

Converged after 13 iterations.

Dipole moment: (81.156121, -33.132054, -0.785145) |e|*Ang

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

Kinetic:       -1207.787714
Potential:     +905.132798
External:        +0.000000
XC:            -255.878636
Entropy (-ST):   -1.054724
Local:          +21.896539
--------------------------
Free energy:   -537.691737
Extrapolated:  -537.164375

Fermi level: -2.65602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79508    0.40034
  0   592     -2.70745    0.31290
  0   593     -2.66389    0.25983
  0   594     -2.61137    0.19510

  1   591     -2.78824    0.39478
  1   592     -2.73380    0.34261
  1   593     -2.71553    0.32227
  1   594     -2.65788    0.25233


No gap

Forces in eV/Ang:
  0 Cu   -0.00042    0.00057    0.03754
  1 Cu   -0.00468   -0.00051    0.04834
  2 Cu    0.00099   -0.00819    0.04217
  3 Cu    0.00758   -0.00144    0.02726
  4 Cu   -0.01629   -0.02242   -0.13016
  5 Cu   -0.00860    0.02919    0.02999
  6 Cu    0.03361   -0.00701   -0.02008
  7 Cu   -0.00784    0.00561   -0.08492
  8 Cu    0.00004    0.00129   -0.00045
  9 Cu   -0.00034    0.00080   -0.00135
 10 Cu    0.00098    0.00304    0.00133
 11 Cu    0.00124   -0.00117   -0.00421
 12 Cu    0.00143   -0.00025   -0.00081
 13 Cu    0.00029   -0.00205    0.00064
 14 Cu    0.00052    0.00289    0.01280
 15 Cu   -0.00209    0.00080    0.00078
 16 Cu   -0.00035    0.00534    0.04896
 17 Cu    0.00882   -0.00021    0.03684
 18 Cu    0.00797    0.00180    0.03715
 19 Cu   -0.00485   -0.00376    0.03387
 20 Cu   -0.01437   -0.04462   -0.05264
 21 Cu   -0.00137    0.02335   -0.10779
 22 Cu   -0.00637   -0.00753   -0.03699
 23 Cu    0.00136   -0.00020   -0.00821
 24 Cu    0.00138   -0.00130   -0.00553
 25 Cu    0.00155   -0.00287   -0.01059
 26 Cu    0.00184    0.00530   -0.00712
 27 Cu    0.00276    0.00211    0.00485
 28 Cu    0.00059    0.00294    0.01490
 29 Cu    0.00428    0.00377    0.02184
 30 Cu    0.00578    0.00259    0.04649
 31 Cu    0.00343   -0.00463    0.05047
 32 Cu    0.00961    0.01608   -0.08931
 33 Cu   -0.00597   -0.02311   -0.10031
 34 Cu   -0.00193    0.00151   -0.00369
 35 Cu    0.00215    0.00051   -0.01169
 36 Cu    0.00078   -0.00107    0.00374
 37 Cu   -0.00290    0.00117   -0.00610
 38 Cu   -0.00430    0.00864    0.04083
 39 Cu   -0.00378    0.00603    0.05279
 40 Cu   -0.01125   -0.00372   -0.11708
 41 Cu    0.00697   -0.00694   -0.09754
 42 Cu    0.00792    0.00500   -0.07761
 43 Cu    0.00117   -0.00024   -0.00350
 44 Cu    0.00105    0.00031   -0.00530
 45 Cu    0.00264   -0.00094    0.01167
 46 Cu    0.00428    0.00117    0.00537
 47 Cu    0.00188    0.00231    0.00525
 48 H    -0.01107   -0.01886   -0.00319
 49 H     0.00327   -0.00011    0.00717
 50 H     0.01419    0.02089    0.00399
 51 H    -0.10395    0.04958    0.02406
 52 H     0.01534    0.03125    0.11049
 53 H     0.01751    0.04386   -0.00307
 54 H     0.02265   -0.00223    0.01287
 55 H     0.04104    0.02013    0.00544
 56 H    -0.00206    0.04760    0.00311
 57 H    -0.01765    0.01437    0.00982
 58 H    -0.00557   -0.01419    0.03972
 59 H    -0.11966    0.01600    0.12200
 60 H    -0.13672   -0.00394    0.00964
 61 H     0.01371   -0.00589    0.06299
 62 H     0.04277    0.08409   -0.00517
 63 H     0.00537    0.00005    0.04909
 64 H    -0.02631    0.06055    0.03371
 65 H     0.02745   -0.04429    0.03338
 66 O    -0.00032    0.05057   -0.05942
 67 O     0.12571   -0.00595   -0.09824
 68 O    -0.04351   -0.11621   -0.02324
 69 O     0.03811   -0.00818    0.00631
 70 O     0.18831    0.02526   -0.10874
 71 O     0.11885    0.07223   -0.03377
 72 O    -0.02523   -0.04881   -0.00729
 73 O     0.08711    0.01309   -0.11532
 74 Cu   -0.00055    0.00039    0.04087
 75 Cu   -0.00548   -0.00286    0.04767
 76 Cu   -0.00064   -0.00412    0.04010
 77 Cu    0.00171   -0.00613    0.02441
 78 Cu   -0.04548   -0.00650   -0.08402
 79 Cu   -0.01341    0.03259    0.03190
 80 Cu    0.00172   -0.02591   -0.07631
 81 Cu   -0.01400    0.00213   -0.08801
 82 Cu   -0.00134    0.00367    0.00070
 83 Cu   -0.00232    0.00036   -0.00298
 84 Cu    0.00391   -0.00067   -0.00394
 85 Cu    0.00357   -0.00061   -0.00848
 86 Cu   -0.00010    0.00530    0.00614
 87 Cu   -0.00166   -0.00049    0.00730
 88 Cu   -0.00288   -0.00263   -0.00038
 89 Cu   -0.00204    0.00380   -0.00139
 90 Cu   -0.00039    0.00437    0.04935
 91 Cu    0.01078   -0.00030    0.03891
 92 Cu    0.00528    0.00520    0.03784
 93 Cu   -0.00597   -0.00092    0.03614
 94 Cu   -0.01400   -0.04451   -0.05519
 95 Cu   -0.00232    0.01962   -0.10361
 96 Cu   -0.02127    0.00177   -0.09822
 97 Cu   -0.00073    0.00232   -0.00481
 98 Cu   -0.00105   -0.00376   -0.00252
 99 Cu   -0.00349    0.00170   -0.00321
100 Cu   -0.00149    0.00151   -0.00273
101 Cu    0.00172   -0.00050    0.00490
102 Cu   -0.00084    0.00278    0.00340
103 Cu   -0.00067   -0.00048    0.00901
104 Cu   -0.00043    0.00106    0.04264
105 Cu    0.00066    0.00002    0.05231
106 Cu    0.00700    0.01476   -0.09634
107 Cu   -0.00506   -0.00421   -0.03572
108 Cu   -0.00042   -0.00021   -0.00273
109 Cu    0.00025    0.00200   -0.00307
110 Cu   -0.00648   -0.00013   -0.01037
111 Cu    0.00359   -0.00058   -0.00114
112 Cu   -0.00393    0.00777    0.04085
113 Cu   -0.00284    0.00488    0.05083
114 Cu   -0.01169   -0.03693   -0.07789
115 Cu    0.00747   -0.00986   -0.09207
116 Cu   -0.00530   -0.00252   -0.02671
117 Cu    0.00372   -0.00146   -0.00372
118 Cu    0.00044    0.00062   -0.00394
119 Cu    0.00083   -0.00001    0.01011
120 Cu   -0.00499   -0.00098    0.00493
121 Cu   -0.00222    0.00395    0.01150
122 H     0.07653   -0.05838    0.03263
123 H     0.00025    0.00000   -0.00295
124 H    -0.01589    0.00735    0.00478
125 H     0.00284    0.01051   -0.01826
126 H    -0.00326    0.00746    0.02920
127 H    -0.07515   -0.07556    0.02500
128 H    -0.03480   -0.03377   -0.02046
129 H     0.03571   -0.04094    0.01715
130 H    -0.03971    0.02111   -0.01331
131 H    -0.00525   -0.00082    0.02032
132 H     0.08318   -0.01349   -0.02381
133 H    -0.05929    0.02277   -0.00949
134 H    -0.00375    0.00877   -0.02131
135 H     0.00391    0.01141    0.01634
136 H    -0.00760    0.03158   -0.05992
137 H    -0.05670   -0.09783   -0.04879
138 H    -0.07923    0.08835   -0.05792
139 O    -0.02837    0.01286    0.01054
140 O     0.00188   -0.00526   -0.04172
141 O     0.03389   -0.01782    0.03019
142 O    -0.02301    0.08308    0.01045
143 O     0.02286   -0.03322   -0.00576
144 O     0.06510    0.01453    0.03218
145 O     0.18081    0.05843    0.00344
146 O     0.05184   -0.00858    0.14691

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|    H  HO       H HO   H OHO       H |  
 |   H|O      H    H    H        H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.136784    1.483921   14.202425    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441332    3.691265   14.168217    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742170    1.485418   14.193462    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011700    3.699371   14.168939    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277335    4.445418   16.312149    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992003    2.207441   16.314879    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694471    4.445489   16.231231    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430192    2.205327   16.265178    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726315    5.932115   14.179712    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013753    8.156296   14.175005    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293264    5.907542   14.197592    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580928    8.154043   14.169272    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575659    6.659587   16.237904    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288990    8.861156   16.262708    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998716    6.660785   16.264440    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304657    1.474693   14.191967    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590321    3.698427   14.208175    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162599    4.446452   16.225363    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581406    2.205334   16.387215    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155870    5.927825   14.170272    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438845    8.150166   14.167876    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716255    8.887377   16.237531    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429695    6.671248   16.270604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142941    8.880709   16.241448    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417378    1.717678   19.839199    ( 0.0000,  0.0000,  0.0000)
  49 H      6.240227    2.975237   17.211856    ( 0.0000,  0.0000,  0.0000)
  50 H      6.743834    2.501007   20.003523    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023411    4.599356   19.702619    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177431    4.544863   18.619600    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735026    3.793107   19.689850    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356802    4.716543   18.553834    ( 0.0000,  0.0000,  0.0000)
  55 H      4.766169    1.552389   20.295001    ( 0.0000,  0.0000,  0.0000)
  56 H      4.729620    3.134150   20.321355    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370986    5.991885   19.683592    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356767    6.951405   18.611572    ( 0.0000,  0.0000,  0.0000)
  59 H      6.660642    6.887430   20.073285    ( 0.0000,  0.0000,  0.0000)
  60 H      3.041585    9.015704   19.660743    ( 0.0000,  0.0000,  0.0000)
  61 H      4.221855    9.032493   18.602935    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810151    8.269661   19.737915    ( 0.0000,  0.0000,  0.0000)
  63 H      1.242576    9.222412   18.582452    ( 0.0000,  0.0000,  0.0000)
  64 H      4.789924    5.992049   20.340934    ( 0.0000,  0.0000,  0.0000)
  65 H      4.742918    7.582410   20.352169    ( 0.0000,  0.0000,  0.0000)
  66 O      7.667413    2.560119   19.568461    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033931    4.616945   19.593360    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323557    0.207831   19.575222    ( 0.0000,  0.0000,  0.0000)
  69 O      5.254570    2.348585   20.649659    ( 0.0000,  0.0000,  0.0000)
  70 O      7.597551    6.956453   19.585188    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054464    9.027023   19.581984    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303503    4.677728   19.553063    ( 0.0000,  0.0000,  0.0000)
  73 O      5.265882    6.802145   20.709183    ( 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     8.848575    1.486230   14.209149    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147031    3.697656   14.193919    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448648    1.484586   14.194960    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720341    3.697327   14.170273    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996638    4.442069   16.313650    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705009    2.204917   16.315734    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.424165    4.449348   16.238034    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146802    2.201309   16.272198    ( 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    11.442485    5.931613   14.184732    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725918    8.153985   14.177803    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005741    5.906945   14.197546    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288997    8.153318   14.169853    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290228    6.654521   16.247986    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002265    8.857842   16.272466    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721440    6.661499   16.279845    ( 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    14.009004    1.469983   14.189923    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289391    3.692645   14.179977    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.885445    4.453256   16.312289    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289239    2.205288   16.359998    ( 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     8.871456    5.919097   14.192223    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152422    8.150430   14.167522    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435410    8.888291   16.243777    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156278    6.681148   16.269040    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858233    8.881634   16.240726    ( 0.0000,  0.0000,  0.0000)
 122 H      8.150246    1.726889   19.871399    ( 0.0000,  0.0000,  0.0000)
 123 H     13.960577    2.967783   17.209735    ( 0.0000,  0.0000,  0.0000)
 124 H     14.424847    2.490669   20.025373    ( 0.0000,  0.0000,  0.0000)
 125 H     10.623301    4.705606   19.635487    ( 0.0000,  0.0000,  0.0000)
 126 H     11.909763    4.631958   18.623717    ( 0.0000,  0.0000,  0.0000)
 127 H      8.589933    3.867036   19.663118    ( 0.0000,  0.0000,  0.0000)
 128 H     12.429136    1.563798   20.286213    ( 0.0000,  0.0000,  0.0000)
 129 H     12.365534    3.148641   20.322190    ( 0.0000,  0.0000,  0.0000)
 130 H      8.613748    5.513971   19.701031    ( 0.0000,  0.0000,  0.0000)
 131 H     15.065903    6.890319   18.588951    ( 0.0000,  0.0000,  0.0000)
 132 H     13.776460    6.738539   20.177439    ( 0.0000,  0.0000,  0.0000)
 133 H     10.740185    8.946708   19.650683    ( 0.0000,  0.0000,  0.0000)
 134 H     11.947235    8.971586   18.599274    ( 0.0000,  0.0000,  0.0000)
 135 H      8.532587    8.284986   19.704259    ( 0.0000,  0.0000,  0.0000)
 136 H      9.025588    9.309338   18.610538    ( 0.0000,  0.0000,  0.0000)
 137 H     12.280138    5.849033   20.078104    ( 0.0000,  0.0000,  0.0000)
 138 H     12.344252    7.615901   20.128202    ( 0.0000,  0.0000,  0.0000)
 139 O     15.351109    2.558598   19.595088    ( 0.0000,  0.0000,  0.0000)
 140 O     11.705299    4.688928   19.597641    ( 0.0000,  0.0000,  0.0000)
 141 O      9.132684    0.203697   19.592457    ( 0.0000,  0.0000,  0.0000)
 142 O     12.895035    2.370427   20.644617    ( 0.0000,  0.0000,  0.0000)
 143 O     15.222487    6.848250   19.578770    ( 0.0000,  0.0000,  0.0000)
 144 O     11.773011    8.934214   19.586091    ( 0.0000,  0.0000,  0.0000)
 145 O      9.209338    4.702971   19.560983    ( 0.0000,  0.0000,  0.0000)
 146 O     12.791548    6.736281   20.502256    ( 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  16:56:50  -2.86   +inf  -537.621668    4             
iter:   2  16:57:47  -3.18  -2.51  -537.430671    4             
iter:   3  16:58:44  -3.94  -2.63  -537.211351    3             
iter:   4  16:59:41  -4.19  -3.00  -537.177808    4             
iter:   5  17:00:38  -4.31  -3.20  -537.165902    3             
iter:   6  17:01:35  -4.79  -3.22  -537.163339    3             
iter:   7  17:02:32  -5.18  -3.30  -537.157188    2             
iter:   8  17:03:30  -5.02  -3.55  -537.155661    2             
iter:   9  17:04:27  -5.45  -3.78  -537.156017    2             
iter:  10  17:05:24  -5.49  -3.65  -537.154943    3             
iter:  11  17:06:21  -6.40  -4.01  -537.154897    2             
iter:  12  17:07:18  -6.20  -4.12  -537.155125    2             
iter:  13  17:08:15  -6.16  -4.07  -537.154983    2             
iter:  14  17:09:12  -6.74  -4.32  -537.154814    2             
iter:  15  17:10:09  -6.86  -4.49  -537.154806    2             
iter:  16  17:11:07  -7.30  -4.61  -537.154756    2             
iter:  17  17:12:04  -7.61  -4.79  -537.154768    2             

Converged after 17 iterations.

Dipole moment: (82.294576, -35.034475, -0.784362) |e|*Ang

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

Kinetic:       -1210.299538
Potential:     +906.900895
External:        +0.000000
XC:            -255.156914
Entropy (-ST):   -1.054843
Local:          +21.928209
--------------------------
Free energy:   -537.682190
Extrapolated:  -537.154768

Fermi level: -2.65581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79525    0.40065
  0   592     -2.70689    0.31250
  0   593     -2.66376    0.25993
  0   594     -2.61130    0.19527

  1   591     -2.78774    0.39453
  1   592     -2.73392    0.34296
  1   593     -2.71543    0.32240
  1   594     -2.65761    0.25225


No gap

Forces in eV/Ang:
  0 Cu   -0.00046    0.00078    0.03755
  1 Cu   -0.00452   -0.00047    0.04844
  2 Cu    0.00096   -0.00801    0.04291
  3 Cu    0.00749   -0.00144    0.02770
  4 Cu   -0.01589   -0.02184   -0.13559
  5 Cu   -0.00885    0.03032    0.02698
  6 Cu    0.03405   -0.00794   -0.02570
  7 Cu   -0.00643    0.00845   -0.09133
  8 Cu    0.00120    0.00150    0.00143
  9 Cu   -0.00006    0.00444    0.00339
 10 Cu   -0.00353   -0.00121    0.00419
 11 Cu   -0.00122    0.00049   -0.00037
 12 Cu    0.00255   -0.00264   -0.00567
 13 Cu   -0.00028    0.00057    0.00704
 14 Cu   -0.00047    0.00357    0.01410
 15 Cu   -0.00423    0.00035    0.00533
 16 Cu   -0.00041    0.00502    0.04921
 17 Cu    0.00905    0.00001    0.03732
 18 Cu    0.00792    0.00163    0.03707
 19 Cu   -0.00469   -0.00373    0.03412
 20 Cu   -0.01181   -0.04410   -0.05666
 21 Cu   -0.00022    0.02279   -0.11462
 22 Cu   -0.00529   -0.00818   -0.04284
 23 Cu    0.00308   -0.00236    0.00130
 24 Cu    0.00284   -0.00479    0.00286
 25 Cu    0.00125   -0.00014   -0.00815
 26 Cu    0.00061   -0.00003   -0.00563
 27 Cu   -0.00010    0.00147    0.00172
 28 Cu   -0.00087    0.00193    0.01530
 29 Cu    0.00713    0.00037    0.03426
 30 Cu    0.00603    0.00283    0.04679
 31 Cu    0.00341   -0.00476    0.05136
 32 Cu    0.01250    0.01799   -0.09023
 33 Cu   -0.00710   -0.02339   -0.10406
 34 Cu   -0.00528    0.00265   -0.00322
 35 Cu   -0.00032    0.00475   -0.00565
 36 Cu    0.00094    0.00110    0.00682
 37 Cu   -0.00277    0.00043   -0.01058
 38 Cu   -0.00450    0.00853    0.04130
 39 Cu   -0.00385    0.00598    0.05267
 40 Cu   -0.01255   -0.00364   -0.11997
 41 Cu    0.00597   -0.00562   -0.10539
 42 Cu    0.00609    0.00391   -0.08413
 43 Cu    0.00126    0.00182    0.00013
 44 Cu    0.00155    0.00228    0.00002
 45 Cu   -0.00118   -0.00170    0.01510
 46 Cu    0.00366    0.00127    0.00628
 47 Cu    0.00304    0.00243    0.00795
 48 H    -0.07852    0.07458   -0.02027
 49 H     0.00667   -0.00019    0.00580
 50 H    -0.14104   -0.03142    0.08177
 51 H     0.12033    0.03581   -0.05085
 52 H     0.05256    0.02497   -0.26068
 53 H    -0.00481   -0.02116    0.01220
 54 H     0.02943   -0.01172    0.06478
 55 H     0.01887   -0.03519   -0.03429
 56 H     0.05049   -0.01785    0.02942
 57 H     0.04495   -0.07154    0.02204
 58 H     0.05268   -0.01370    0.34454
 59 H     0.01453    0.04215   -0.02241
 60 H     0.14389    0.01865   -0.04645
 61 H     0.01861   -0.01126   -0.04020
 62 H    -0.21904   -0.35804    0.07082
 63 H     0.01761   -0.01923    0.09792
 64 H     0.08758    0.16414    0.04000
 65 H     0.09259   -0.02661    0.00126
 66 O     0.54097   -0.43484    0.05383
 67 O    -0.17084    0.04233    0.37390
 68 O     0.24720    0.39747   -0.15529
 69 O     0.06954    0.16099    0.06149
 70 O    -0.02093   -0.05698   -0.27588
 71 O    -0.20580    0.03189    0.12170
 72 O     0.03425    0.04008   -0.07558
 73 O     0.05908   -0.10375   -0.18606
 74 Cu   -0.00072    0.00052    0.04246
 75 Cu   -0.00574   -0.00280    0.04910
 76 Cu   -0.00061   -0.00406    0.04135
 77 Cu    0.00183   -0.00617    0.02612
 78 Cu   -0.04500   -0.00728   -0.08563
 79 Cu   -0.01430    0.03333    0.03295
 80 Cu    0.00070   -0.02591   -0.07930
 81 Cu   -0.01528    0.00260   -0.09043
 82 Cu   -0.00119    0.00318   -0.00818
 83 Cu   -0.00007    0.00127   -0.00571
 84 Cu    0.00562    0.00143   -0.00812
 85 Cu    0.00196   -0.00033   -0.01034
 86 Cu    0.00188    0.00626    0.00699
 87 Cu   -0.00097    0.00018    0.00962
 88 Cu   -0.00660   -0.00227   -0.00557
 89 Cu   -0.00419    0.00355   -0.00166
 90 Cu   -0.00028    0.00442    0.05051
 91 Cu    0.01051   -0.00040    0.03996
 92 Cu    0.00531    0.00487    0.03942
 93 Cu   -0.00577   -0.00087    0.03711
 94 Cu   -0.01462   -0.04421   -0.05840
 95 Cu   -0.00371    0.01965   -0.10477
 96 Cu   -0.02245    0.00088   -0.10182
 97 Cu    0.00054    0.00153   -0.00950
 98 Cu   -0.00026   -0.00396   -0.00265
 99 Cu   -0.00209    0.00097   -0.00203
100 Cu   -0.00002    0.00077   -0.00138
101 Cu    0.00489    0.00182    0.00676
102 Cu    0.00374    0.00220    0.00518
103 Cu   -0.00197   -0.00258    0.01114
104 Cu   -0.00042    0.00092    0.04383
105 Cu    0.00080    0.00020    0.05349
106 Cu    0.00586    0.01501   -0.09840
107 Cu   -0.00273   -0.00692   -0.03680
108 Cu    0.00305   -0.00182   -0.00378
109 Cu    0.00190    0.00556   -0.00202
110 Cu   -0.00951    0.00008   -0.00200
111 Cu    0.00837   -0.00199    0.00101
112 Cu   -0.00375    0.00756    0.04178
113 Cu   -0.00296    0.00509    0.05207
114 Cu   -0.01034   -0.03526   -0.08188
115 Cu    0.00692   -0.01066   -0.09297
116 Cu   -0.00274   -0.00364   -0.02957
117 Cu    0.00111   -0.00092    0.00074
118 Cu   -0.00149    0.00141   -0.00344
119 Cu   -0.00134   -0.00148    0.01302
120 Cu   -0.00750   -0.00367    0.00275
121 Cu   -0.00092    0.00553    0.01625
122 H    -0.22863    0.44916   -0.14769
123 H     0.00226   -0.00100   -0.00099
124 H    -0.07532   -0.00943    0.03616
125 H    -0.03841    0.00665    0.00553
126 H     0.01229    0.00159    0.02164
127 H     0.30897    0.27637   -0.05405
128 H     0.01280    0.03147    0.01006
129 H    -0.04674    0.08678   -0.03900
130 H     0.27672   -0.22212   -0.08293
131 H     0.00391   -0.00563    0.03901
132 H    -0.03384    0.02519    0.02411
133 H     0.05032    0.00435    0.01469
134 H    -0.00859    0.00014    0.14638
135 H    -0.07070   -0.14605    0.04525
136 H     0.04685   -0.06891    0.38043
137 H     0.08830    0.05453    0.08060
138 H     0.13407   -0.19236    0.08860
139 O     0.08594   -0.09325    0.00725
140 O     0.03690    0.05724   -0.06912
141 O     0.09284    0.30659   -0.48593
142 O     0.03885   -0.13307    0.03735
143 O    -0.06494    0.06062   -0.05387
144 O    -0.07413    0.00932   -0.17588
145 O    -0.61748   -0.10748    0.11263
146 O    -0.19457    0.06576   -0.16249

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|    H  HO       H H    H OHO       H |  
 |   H|O      H    H    H O      H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.137027    1.483982   14.202926    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441364    3.691575   14.168984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741602    1.484803   14.194149    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011116    3.699145   14.169536    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277127    4.444582   16.312538    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991853    2.207330   16.315908    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694131    4.445286   16.232454    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429871    2.205224   16.266164    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726485    5.931960   14.181318    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013573    8.155477   14.176451    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292588    5.907629   14.198362    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580346    8.153360   14.169465    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575001    6.659103   16.238569    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288364    8.860609   16.263568    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998530    6.659877   16.268420    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303865    1.474464   14.192134    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589860    3.698855   14.209189    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162391    4.446675   16.226172    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581571    2.204392   16.385722    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156127    5.928186   14.170994    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438905    8.150047   14.168566    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715499    8.886905   16.238684    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429545    6.671104   16.272631    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142869    8.880509   16.242252    ( 0.0000,  0.0000,  0.0000)
  48 H      0.423131    1.718544   19.839054    ( 0.0000,  0.0000,  0.0000)
  49 H      6.242276    2.974091   17.211680    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735601    2.487276   20.008768    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020978    4.593765   19.694126    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171415    4.548497   18.609333    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736311    3.793173   19.691215    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355527    4.717513   18.553167    ( 0.0000,  0.0000,  0.0000)
  55 H      4.761638    1.548962   20.291528    ( 0.0000,  0.0000,  0.0000)
  56 H      4.724952    3.130533   20.316437    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372696    5.993551   19.682732    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354899    6.949144   18.615089    ( 0.0000,  0.0000,  0.0000)
  59 H      6.644688    6.886517   20.061379    ( 0.0000,  0.0000,  0.0000)
  60 H      3.043073    9.014274   19.654401    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216726    9.024306   18.594219    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808659    8.265672   19.733999    ( 0.0000,  0.0000,  0.0000)
  63 H      1.251428    9.223899   18.581321    ( 0.0000,  0.0000,  0.0000)
  64 H      4.784280    5.989105   20.310617    ( 0.0000,  0.0000,  0.0000)
  65 H      4.739115    7.580944   20.319980    ( 0.0000,  0.0000,  0.0000)
  66 O      7.661846    2.551074   19.572216    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028090    4.609475   19.589778    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326530    0.212236   19.574164    ( 0.0000,  0.0000,  0.0000)
  69 O      5.243483    2.346492   20.654595    ( 0.0000,  0.0000,  0.0000)
  70 O      7.584411    6.954081   19.586321    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051351    9.016477   19.575459    ( 0.0000,  0.0000,  0.0000)
  72 O      1.302076    4.682286   19.551799    ( 0.0000,  0.0000,  0.0000)
  73 O      5.250931    6.797909   20.687441    ( 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     8.848348    1.486076   14.207798    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146530    3.697866   14.194027    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448989    1.484715   14.194918    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720357    3.697232   14.170444    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996628    4.441695   16.314427    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705286    2.204757   16.316466    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423629    4.448963   16.237202    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146751    2.201070   16.271651    ( 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    11.442618    5.931637   14.184417    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726145    8.153818   14.178270    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005860    5.906800   14.198246    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289243    8.153237   14.170282    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290199    6.654603   16.248773    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002457    8.857466   16.273414    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721144    6.660937   16.281064    ( 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    14.009570    1.469792   14.190387    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289671    3.693050   14.180449    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.884894    4.452782   16.315665    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289760    2.205109   16.360614    ( 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     8.870915    5.918725   14.193330    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152284    8.150274   14.167462    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435279    8.887797   16.243931    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155980    6.680479   16.268967    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858260    8.881242   16.239524    ( 0.0000,  0.0000,  0.0000)
 122 H      8.140946    1.725097   19.867407    ( 0.0000,  0.0000,  0.0000)
 123 H     13.961366    2.967035   17.210866    ( 0.0000,  0.0000,  0.0000)
 124 H     14.429959    2.488297   20.026528    ( 0.0000,  0.0000,  0.0000)
 125 H     10.623328    4.699984   19.637281    ( 0.0000,  0.0000,  0.0000)
 126 H     11.903312    4.626446   18.622796    ( 0.0000,  0.0000,  0.0000)
 127 H      8.584591    3.866151   19.659847    ( 0.0000,  0.0000,  0.0000)
 128 H     12.435480    1.560483   20.285153    ( 0.0000,  0.0000,  0.0000)
 129 H     12.369138    3.145607   20.317820    ( 0.0000,  0.0000,  0.0000)
 130 H      8.606322    5.506994   19.701439    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067698    6.894276   18.587000    ( 0.0000,  0.0000,  0.0000)
 132 H     13.779470    6.747141   20.174488    ( 0.0000,  0.0000,  0.0000)
 133 H     10.738611    8.942046   19.650507    ( 0.0000,  0.0000,  0.0000)
 134 H     11.944730    8.968452   18.599342    ( 0.0000,  0.0000,  0.0000)
 135 H      8.531293    8.280536   19.706096    ( 0.0000,  0.0000,  0.0000)
 136 H      9.024759    9.298953   18.610789    ( 0.0000,  0.0000,  0.0000)
 137 H     12.290627    5.862257   20.084693    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348719    7.616401   20.126718    ( 0.0000,  0.0000,  0.0000)
 139 O     15.357659    2.558663   19.596685    ( 0.0000,  0.0000,  0.0000)
 140 O     11.700980    4.687174   19.596978    ( 0.0000,  0.0000,  0.0000)
 141 O      9.130333    0.202896   19.587140    ( 0.0000,  0.0000,  0.0000)
 142 O     12.900477    2.366231   20.643015    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221688    6.852603   19.577300    ( 0.0000,  0.0000,  0.0000)
 144 O     11.769081    8.930227   19.583082    ( 0.0000,  0.0000,  0.0000)
 145 O      9.189685    4.696948   19.558213    ( 0.0000,  0.0000,  0.0000)
 146 O     12.793775    6.742026   20.495316    ( 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  17:13:39  -3.28   +inf  -537.388393    4             
iter:   2  17:14:36  -3.52  -2.68  -537.295332    3             
iter:   3  17:15:33  -4.29  -2.81  -537.197165    3             
iter:   4  17:16:31  -4.57  -3.20  -537.181414    3             
iter:   5  17:17:28  -4.68  -3.41  -537.174860    3             
iter:   6  17:18:25  -5.18  -3.39  -537.173363    3             
iter:   7  17:19:22  -5.63  -3.48  -537.171236    2             
iter:   8  17:20:19  -5.38  -3.72  -537.171141    2             
iter:   9  17:21:16  -5.82  -3.98  -537.171840    2             
iter:  10  17:22:13  -5.87  -3.83  -537.170609    3             
iter:  11  17:23:10  -6.73  -4.17  -537.170556    2             
iter:  12  17:24:08  -6.84  -4.33  -537.170480    2             
iter:  13  17:25:05  -6.64  -4.26  -537.170571    2             
iter:  14  17:26:02  -7.40  -4.57  -537.170580    2             

Converged after 14 iterations.

Dipole moment: (81.603036, -33.887306, -0.786523) |e|*Ang

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

Kinetic:       -1209.414276
Potential:     +906.384919
External:        +0.000000
XC:            -255.541234
Entropy (-ST):   -1.054733
Local:          +21.927378
--------------------------
Free energy:   -537.697946
Extrapolated:  -537.170580

Fermi level: -2.65634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79558    0.40048
  0   592     -2.70762    0.31272
  0   593     -2.66426    0.25989
  0   594     -2.61179    0.19521

  1   591     -2.78848    0.39470
  1   592     -2.73421    0.34269
  1   593     -2.71587    0.32228
  1   594     -2.65818    0.25229


No gap

Forces in eV/Ang:
  0 Cu   -0.00072    0.00078    0.03786
  1 Cu   -0.00485   -0.00043    0.04844
  2 Cu    0.00075   -0.00820    0.04321
  3 Cu    0.00741   -0.00138    0.02784
  4 Cu   -0.01665   -0.02219   -0.13164
  5 Cu   -0.00924    0.02961    0.02946
  6 Cu    0.03401   -0.00732   -0.02124
  7 Cu   -0.00747    0.00661   -0.08632
  8 Cu    0.00037    0.00091    0.00240
  9 Cu   -0.00023    0.00235    0.00290
 10 Cu   -0.00092    0.00122    0.00433
 11 Cu    0.00045   -0.00052   -0.00064
 12 Cu    0.00187   -0.00244   -0.00311
 13 Cu   -0.00223   -0.00096    0.00175
 14 Cu   -0.00326    0.00196    0.01326
 15 Cu   -0.00371    0.00086    0.00657
 16 Cu   -0.00050    0.00510    0.04920
 17 Cu    0.00894   -0.00011    0.03763
 18 Cu    0.00762    0.00158    0.03730
 19 Cu   -0.00501   -0.00376    0.03412
 20 Cu   -0.01314   -0.04446   -0.05259
 21 Cu   -0.00102    0.02329   -0.10937
 22 Cu   -0.00554   -0.00760   -0.03786
 23 Cu    0.00215   -0.00111   -0.00309
 24 Cu    0.00226   -0.00281   -0.00175
 25 Cu    0.00147   -0.00161   -0.00999
 26 Cu    0.00178    0.00318   -0.00720
 27 Cu    0.00133    0.00062    0.00313
 28 Cu   -0.00129    0.00383    0.01471
 29 Cu    0.00285    0.00278    0.02946
 30 Cu    0.00576    0.00285    0.04682
 31 Cu    0.00340   -0.00459    0.05128
 32 Cu    0.01139    0.01670   -0.08811
 33 Cu   -0.00693   -0.02318   -0.10133
 34 Cu   -0.00302    0.00183   -0.00233
 35 Cu    0.00095    0.00197   -0.00913
 36 Cu    0.00099   -0.00036    0.00842
 37 Cu   -0.00274    0.00131   -0.00807
 38 Cu   -0.00455    0.00861    0.04177
 39 Cu   -0.00418    0.00593    0.05327
 40 Cu   -0.01239   -0.00367   -0.11728
 41 Cu    0.00620   -0.00638   -0.09951
 42 Cu    0.00659    0.00462   -0.07953
 43 Cu    0.00096    0.00076    0.00039
 44 Cu    0.00083    0.00112   -0.00124
 45 Cu   -0.00179   -0.00057    0.01544
 46 Cu    0.00251    0.00085    0.00853
 47 Cu    0.00302    0.00282    0.00819
 48 H    -0.03672    0.01695   -0.00940
 49 H     0.00455    0.00013    0.00617
 50 H    -0.04542    0.00159    0.03419
 51 H    -0.01774    0.04473   -0.00303
 52 H     0.02967    0.03085   -0.03087
 53 H     0.00952    0.01862    0.00326
 54 H     0.02495   -0.00623    0.03234
 55 H     0.03157   -0.00256   -0.00959
 56 H     0.01727    0.02339    0.01394
 57 H     0.00531   -0.01674    0.01465
 58 H     0.01555   -0.01370    0.15725
 59 H    -0.06643    0.02566    0.06779
 60 H    -0.02875    0.00339   -0.01057
 61 H     0.01565   -0.00779    0.02308
 62 H    -0.05466   -0.08134    0.02238
 63 H     0.00939   -0.00724    0.06726
 64 H     0.01488    0.09650    0.03621
 65 H     0.04961   -0.03389    0.02087
 66 O     0.21623   -0.13531   -0.00820
 67 O     0.01183    0.01905    0.08573
 68 O     0.06766    0.07617   -0.07006
 69 O     0.04857    0.05785    0.03281
 70 O     0.10285   -0.01039   -0.16110
 71 O    -0.00436    0.05858    0.02773
 72 O     0.00212   -0.01876   -0.03201
 73 O     0.06887   -0.03169   -0.15439
 74 Cu   -0.00024    0.00042    0.04272
 75 Cu   -0.00531   -0.00287    0.04957
 76 Cu   -0.00043   -0.00394    0.04150
 77 Cu    0.00194   -0.00610    0.02615
 78 Cu   -0.04511   -0.00698   -0.08332
 79 Cu   -0.01329    0.03288    0.03393
 80 Cu    0.00122   -0.02594   -0.07654
 81 Cu   -0.01448    0.00222   -0.08783
 82 Cu   -0.00091    0.00292   -0.00388
 83 Cu   -0.00091    0.00062   -0.00426
 84 Cu    0.00434    0.00015   -0.00599
 85 Cu    0.00264   -0.00053   -0.00838
 86 Cu    0.00180    0.00696    0.00788
 87 Cu   -0.00023   -0.00033    0.00827
 88 Cu   -0.00240   -0.00281   -0.00423
 89 Cu   -0.00218    0.00405   -0.00043
 90 Cu   -0.00017    0.00443    0.05105
 91 Cu    0.01061   -0.00038    0.04029
 92 Cu    0.00560    0.00507    0.03969
 93 Cu   -0.00557   -0.00082    0.03775
 94 Cu   -0.01427   -0.04435   -0.05561
 95 Cu   -0.00270    0.01966   -0.10306
 96 Cu   -0.02208    0.00146   -0.09900
 97 Cu   -0.00036    0.00187   -0.00687
 98 Cu   -0.00093   -0.00376   -0.00287
 99 Cu   -0.00311    0.00144   -0.00177
100 Cu   -0.00077    0.00132    0.00002
101 Cu    0.00254   -0.00036    0.00775
102 Cu    0.00129    0.00196    0.00745
103 Cu    0.00113   -0.00120    0.01556
104 Cu   -0.00035    0.00093    0.04438
105 Cu    0.00065    0.00013    0.05388
106 Cu    0.00616    0.01470   -0.09639
107 Cu   -0.00343   -0.00542   -0.03489
108 Cu    0.00081   -0.00094   -0.00197
109 Cu    0.00063    0.00356   -0.00087
110 Cu   -0.00778   -0.00144   -0.00848
111 Cu    0.00692   -0.00099    0.00034
112 Cu   -0.00370    0.00765    0.04196
113 Cu   -0.00259    0.00502    0.05236
114 Cu   -0.01064   -0.03616   -0.07750
115 Cu    0.00754   -0.01008   -0.09097
116 Cu   -0.00382   -0.00295   -0.02634
117 Cu    0.00305   -0.00073   -0.00273
118 Cu   -0.00060    0.00103   -0.00484
119 Cu    0.00207   -0.00078    0.01447
120 Cu   -0.00367   -0.00224    0.00406
121 Cu   -0.00072    0.00614    0.01333
122 H    -0.04376    0.14420   -0.03739
123 H     0.00106   -0.00029   -0.00199
124 H    -0.03820    0.00063    0.01725
125 H    -0.01099    0.00955   -0.00790
126 H     0.00383    0.00602    0.02688
127 H     0.07768    0.06692   -0.00575
128 H    -0.01655   -0.00888   -0.00794
129 H     0.00385    0.00817   -0.00386
130 H     0.08330   -0.07401   -0.03999
131 H    -0.00159   -0.00294    0.02756
132 H     0.03553    0.00109   -0.00464
133 H    -0.01617    0.01557    0.00104
134 H    -0.00501    0.00518    0.04332
135 H    -0.02477   -0.04953    0.02909
136 H     0.01365   -0.00571    0.11283
137 H     0.00366   -0.03032    0.00379
138 H     0.00522   -0.02310    0.00008
139 O     0.01664   -0.02919    0.01169
140 O     0.02091    0.03126   -0.04016
141 O     0.05453    0.10944   -0.16515
142 O    -0.00159   -0.00284    0.02591
143 O    -0.01962   -0.00228   -0.02158
144 O     0.01251    0.00644   -0.03979
145 O    -0.12495   -0.01041    0.05524
146 O    -0.04764    0.02212    0.02255

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|    H  HO       H HO   H OHO       H |  
 |   H|O      H    H    H        H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.136801    1.483978   14.202629    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441356    3.691441   14.168511    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742233    1.485676   14.193903    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011838    3.699379   14.168904    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277581    4.445434   16.311949    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991811    2.207343   16.314906    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694296    4.445760   16.232466    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429924    2.205452   16.265684    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726524    5.932041   14.179129    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014000    8.156213   14.174602    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293621    5.907379   14.196617    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581236    8.154590   14.168708    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575977    6.659745   16.238096    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289071    8.861580   16.264295    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999168    6.661273   16.266732    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304464    1.474804   14.191724    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590373    3.698452   14.206533    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162789    4.446357   16.226118    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580975    2.205758   16.386389    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155925    5.927832   14.170266    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438958    8.150291   14.167729    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716313    8.887410   16.239013    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430045    6.671375   16.271171    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143306    8.881039   16.242211    ( 0.0000,  0.0000,  0.0000)
  48 H      0.412480    1.718952   19.838309    ( 0.0000,  0.0000,  0.0000)
  49 H      6.240351    2.975363   17.212587    ( 0.0000,  0.0000,  0.0000)
  50 H      6.743569    2.504727   20.005531    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024379    4.606036   19.703974    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182227    4.547618   18.618393    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736057    3.794534   19.689839    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359845    4.715705   18.556088    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770175    1.553299   20.294517    ( 0.0000,  0.0000,  0.0000)
  56 H      4.731966    3.137035   20.323496    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370656    5.990555   19.685041    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356280    6.950123   18.616619    ( 0.0000,  0.0000,  0.0000)
  59 H      6.668501    6.889409   20.077231    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040437    9.015246   19.660916    ( 0.0000,  0.0000,  0.0000)
  61 H      4.225061    9.033144   18.606172    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806429    8.264218   19.740606    ( 0.0000,  0.0000,  0.0000)
  63 H      1.241782    9.221796   18.586461    ( 0.0000,  0.0000,  0.0000)
  64 H      4.789458    5.998472   20.348746    ( 0.0000,  0.0000,  0.0000)
  65 H      4.746472    7.582440   20.359301    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685474    2.553726   19.565815    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034053    4.621516   19.603840    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329391    0.212275   19.571765    ( 0.0000,  0.0000,  0.0000)
  69 O      5.261888    2.354861   20.651267    ( 0.0000,  0.0000,  0.0000)
  70 O      7.601672    6.956470   19.587095    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052295    9.034289   19.588094    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304500    4.675447   19.551245    ( 0.0000,  0.0000,  0.0000)
  73 O      5.279664    6.801410   20.696982    ( 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     8.848602    1.486517   14.209191    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147231    3.697593   14.193220    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449020    1.484485   14.194486    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720619    3.697340   14.169562    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996725    4.442928   16.314382    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704829    2.204961   16.316554    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423931    4.449139   16.237835    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146597    2.201838   16.272349    ( 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    11.442360    5.931778   14.184361    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725737    8.153632   14.177492    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005395    5.907180   14.197314    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288870    8.153471   14.169876    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290512    6.654449   16.248761    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002330    8.858097   16.273135    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721518    6.661450   16.281229    ( 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    14.008899    1.469932   14.189633    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289392    3.692944   14.179846    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.884639    4.453152   16.309277    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289858    2.205252   16.359803    ( 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     8.871898    5.919342   14.191415    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152429    8.150563   14.167222    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435525    8.888271   16.245342    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155890    6.681035   16.269639    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858109    8.882283   16.242518    ( 0.0000,  0.0000,  0.0000)
 122 H      8.151147    1.737079   19.869936    ( 0.0000,  0.0000,  0.0000)
 123 H     13.960559    2.967884   17.209252    ( 0.0000,  0.0000,  0.0000)
 124 H     14.420381    2.491349   20.026963    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628288    4.707114   19.634366    ( 0.0000,  0.0000,  0.0000)
 126 H     11.912718    4.633668   18.621481    ( 0.0000,  0.0000,  0.0000)
 127 H      8.593764    3.867882   19.664862    ( 0.0000,  0.0000,  0.0000)
 128 H     12.427396    1.565993   20.286465    ( 0.0000,  0.0000,  0.0000)
 129 H     12.364528    3.151527   20.321803    ( 0.0000,  0.0000,  0.0000)
 130 H      8.619822    5.508850   19.696347    ( 0.0000,  0.0000,  0.0000)
 131 H     15.065269    6.889151   18.591219    ( 0.0000,  0.0000,  0.0000)
 132 H     13.779767    6.737062   20.177478    ( 0.0000,  0.0000,  0.0000)
 133 H     10.738975    8.949950   19.650404    ( 0.0000,  0.0000,  0.0000)
 134 H     11.947711    8.972949   18.599616    ( 0.0000,  0.0000,  0.0000)
 135 H      8.532426    8.283894   19.705404    ( 0.0000,  0.0000,  0.0000)
 136 H      9.026356    9.311319   18.616115    ( 0.0000,  0.0000,  0.0000)
 137 H     12.278666    5.843447   20.076795    ( 0.0000,  0.0000,  0.0000)
 138 H     12.343153    7.615249   20.127592    ( 0.0000,  0.0000,  0.0000)
 139 O     15.350477    2.555804   19.596084    ( 0.0000,  0.0000,  0.0000)
 140 O     11.702355    4.692149   19.599219    ( 0.0000,  0.0000,  0.0000)
 141 O      9.137009    0.210343   19.583627    ( 0.0000,  0.0000,  0.0000)
 142 O     12.893109    2.366737   20.647175    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221618    6.846523   19.578025    ( 0.0000,  0.0000,  0.0000)
 144 O     11.774536    8.935854   19.586856    ( 0.0000,  0.0000,  0.0000)
 145 O      9.206326    4.708329   19.566635    ( 0.0000,  0.0000,  0.0000)
 146 O     12.787327    6.735166   20.506996    ( 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  17:27:37  -3.06   +inf  -537.403108    4             
iter:   2  17:28:34  -3.45  -2.65  -537.315666    3             
iter:   3  17:29:31  -4.25  -2.76  -537.195307    3             
iter:   4  17:30:28  -4.38  -3.17  -537.178743    3             
iter:   5  17:31:25  -4.62  -3.31  -537.172735    3             
iter:   6  17:32:22  -5.16  -3.37  -537.170921    2             
iter:   7  17:33:19  -5.31  -3.49  -537.168529    2             
iter:   8  17:34:16  -5.51  -3.77  -537.168245    3             
iter:   9  17:35:13  -5.87  -3.90  -537.168208    1             
iter:  10  17:36:10  -5.82  -3.77  -537.167779    3             
iter:  11  17:37:07  -6.69  -4.15  -537.167792    2             
iter:  12  17:38:05  -6.30  -4.24  -537.168006    2             
iter:  13  17:39:02  -6.41  -4.17  -537.167880    2             
iter:  14  17:39:59  -6.65  -4.44  -537.167698    2             
iter:  15  17:40:56  -7.16  -4.58  -537.167716    2             
iter:  16  17:41:53  -7.60  -4.83  -537.167710    2             

Converged after 16 iterations.

Dipole moment: (82.270018, -35.691865, -0.772517) |e|*Ang

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

Kinetic:       -1209.904123
Potential:     +906.617536
External:        +0.000000
XC:            -255.278195
Entropy (-ST):   -1.054861
Local:          +21.924502
--------------------------
Free energy:   -537.695140
Extrapolated:  -537.167710

Fermi level: -2.65141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79058    0.40043
  0   592     -2.70263    0.31266
  0   593     -2.65931    0.25987
  0   594     -2.60692    0.19529

  1   591     -2.78313    0.39436
  1   592     -2.72968    0.34313
  1   593     -2.71116    0.32254
  1   594     -2.65303    0.25203


No gap

Forces in eV/Ang:
  0 Cu   -0.00047    0.00088    0.03639
  1 Cu   -0.00473   -0.00059    0.04740
  2 Cu    0.00114   -0.00796    0.04164
  3 Cu    0.00758   -0.00145    0.02653
  4 Cu   -0.01626   -0.02197   -0.13482
  5 Cu   -0.00848    0.03071    0.02741
  6 Cu    0.03296   -0.00848   -0.02786
  7 Cu   -0.00705    0.00855   -0.09085
  8 Cu    0.00181    0.00111    0.00083
  9 Cu    0.00160    0.00468    0.00456
 10 Cu   -0.00363   -0.00380    0.00519
 11 Cu   -0.00289    0.00144    0.00339
 12 Cu   -0.00206   -0.00160   -0.00513
 13 Cu    0.00090    0.00360    0.00724
 14 Cu    0.00407    0.00450    0.01448
 15 Cu    0.00027    0.00159    0.00460
 16 Cu   -0.00052    0.00490    0.04772
 17 Cu    0.00902    0.00008    0.03606
 18 Cu    0.00773    0.00147    0.03583
 19 Cu   -0.00489   -0.00359    0.03293
 20 Cu   -0.01157   -0.04358   -0.05751
 21 Cu   -0.00041    0.02233   -0.11619
 22 Cu   -0.00484   -0.00748   -0.04623
 23 Cu    0.00519   -0.00127    0.01124
 24 Cu    0.00233   -0.00495    0.01248
 25 Cu   -0.00123    0.00335    0.00231
 26 Cu   -0.00101   -0.00165    0.00312
 27 Cu   -0.00387    0.00146   -0.00024
 28 Cu   -0.00362   -0.00012    0.00814
 29 Cu    0.00567   -0.00284    0.02501
 30 Cu    0.00584    0.00294    0.04556
 31 Cu    0.00332   -0.00486    0.04991
 32 Cu    0.01269    0.01862   -0.09055
 33 Cu   -0.00667   -0.02348   -0.10364
 34 Cu   -0.00530    0.00124    0.00004
 35 Cu   -0.00284    0.00467   -0.00070
 36 Cu    0.00041    0.00319    0.00371
 37 Cu   -0.00351    0.00076   -0.00620
 38 Cu   -0.00432    0.00841    0.04023
 39 Cu   -0.00381    0.00598    0.05160
 40 Cu   -0.01240   -0.00354   -0.11979
 41 Cu    0.00589   -0.00525   -0.10609
 42 Cu    0.00578    0.00359   -0.08453
 43 Cu    0.00136    0.00271    0.00266
 44 Cu    0.00294    0.00186    0.00477
 45 Cu    0.00173   -0.00225    0.01158
 46 Cu    0.00486    0.00025    0.00429
 47 Cu    0.00191   -0.00145   -0.00016
 48 H     0.03334   -0.10953    0.03939
 49 H     0.00598   -0.00007    0.00259
 50 H     0.31779   -0.02341   -0.13994
 51 H     0.06653    0.01885   -0.02665
 52 H    -0.01528    0.06754    0.23250
 53 H    -0.02300   -0.07526    0.00754
 54 H     0.03099   -0.01418   -0.08642
 55 H     0.13709    0.13744    0.04739
 56 H     0.04816    0.01924    0.02681
 57 H     0.04741   -0.07537    0.00854
 58 H     0.04556   -0.00552    0.27704
 59 H    -0.03899    0.02943   -0.02325
 60 H     0.07881    0.03914   -0.03952
 61 H    -0.00688   -0.00998    0.10752
 62 H     0.05261    0.08192   -0.02187
 63 H     0.00167    0.02278   -0.18998
 64 H     0.02498   -0.03764   -0.05544
 65 H     0.11374    0.00635   -0.01255
 66 O    -0.45147    0.30533    0.05221
 67 O    -0.04859   -0.00416   -0.17642
 68 O    -0.06464   -0.14514    0.23808
 69 O     0.04501   -0.05856   -0.04529
 70 O     0.08847    0.00706   -0.24255
 71 O    -0.07578    0.02900   -0.03984
 72 O     0.03313    0.11195    0.08303
 73 O     0.09703    0.09633   -0.04382
 74 Cu   -0.00063    0.00061    0.04118
 75 Cu   -0.00564   -0.00288    0.04784
 76 Cu   -0.00074   -0.00397    0.04003
 77 Cu    0.00183   -0.00611    0.02481
 78 Cu   -0.04495   -0.00792   -0.08728
 79 Cu   -0.01481    0.03345    0.03310
 80 Cu    0.00164   -0.02624   -0.08083
 81 Cu   -0.01519    0.00220   -0.09120
 82 Cu   -0.00036    0.00069   -0.00677
 83 Cu    0.00184    0.00090   -0.00486
 84 Cu    0.00403    0.00085   -0.00083
 85 Cu    0.00092   -0.00022   -0.00344
 86 Cu   -0.00065    0.00211    0.00492
 87 Cu    0.00048    0.00144    0.00381
 88 Cu   -0.00314    0.00072   -0.00523
 89 Cu   -0.00091    0.00251   -0.00396
 90 Cu   -0.00014    0.00436    0.04918
 91 Cu    0.01069   -0.00038    0.03883
 92 Cu    0.00523    0.00482    0.03812
 93 Cu   -0.00578   -0.00075    0.03573
 94 Cu   -0.01416   -0.04393   -0.05903
 95 Cu   -0.00368    0.01999   -0.10631
 96 Cu   -0.02218    0.00117   -0.10235
 97 Cu    0.00170    0.00105   -0.00381
 98 Cu   -0.00023   -0.00172    0.00491
 99 Cu   -0.00057    0.00108    0.00268
100 Cu    0.00077   -0.00024    0.00190
101 Cu    0.00344    0.00321    0.00239
102 Cu    0.00297    0.00014    0.00085
103 Cu   -0.00273   -0.00262    0.00557
104 Cu   -0.00036    0.00103    0.04275
105 Cu    0.00097    0.00015    0.05213
106 Cu    0.00650    0.01515   -0.09848
107 Cu   -0.00209   -0.00805   -0.03926
108 Cu    0.00265   -0.00150    0.00057
109 Cu    0.00138    0.00543    0.00085
110 Cu   -0.00766    0.00166    0.00292
111 Cu    0.00226    0.00064    0.00184
112 Cu   -0.00370    0.00746    0.04038
113 Cu   -0.00300    0.00509    0.05081
114 Cu   -0.01026   -0.03451   -0.08306
115 Cu    0.00641   -0.01024   -0.09388
116 Cu   -0.00261   -0.00363   -0.03149
117 Cu   -0.00128    0.00089    0.00338
118 Cu   -0.00135    0.00276    0.00477
119 Cu   -0.00087   -0.00159    0.00309
120 Cu   -0.00421   -0.00352   -0.00071
121 Cu   -0.00067    0.00075   -0.00032
122 H     0.17977   -0.23526    0.11094
123 H     0.00429   -0.00058   -0.00003
124 H     0.02642   -0.02588   -0.00741
125 H    -0.17896    0.03184    0.01587
126 H    -0.03763    0.01184    0.19823
127 H     0.28339    0.27244   -0.05508
128 H    -0.06261   -0.11424   -0.05229
129 H     0.06904   -0.09615    0.04299
130 H    -0.03759    0.18043    0.00742
131 H    -0.01278   -0.00485   -0.08461
132 H    -0.27051    0.03395    0.11209
133 H     0.09843    0.00554    0.00460
134 H    -0.00646    0.00009    0.15929
135 H     0.10174    0.08354   -0.01803
136 H    -0.01606    0.04494   -0.14978
137 H     0.08286    0.12846    0.12318
138 H     0.13369   -0.21729    0.10800
139 O    -0.14871    0.11921   -0.00715
140 O     0.26084    0.00666   -0.27241
141 O    -0.00037   -0.13469    0.14437
142 O    -0.00668    0.22555    0.00866
143 O    -0.03616    0.07149    0.08790
144 O    -0.13801    0.00505   -0.19143
145 O    -0.23441   -0.55552    0.00891
146 O     0.05858    0.03838   -0.27282

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|    H  HO       H HO   H OHO       H |  
 |   H|O      H    H    H        H    H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.136926    1.483980   14.202793    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441360    3.691515   14.168773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741884    1.485193   14.194039    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011439    3.699250   14.169254    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277330    4.444963   16.312275    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991834    2.207336   16.315460    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694205    4.445498   16.232459    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429895    2.205326   16.265950    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726503    5.931996   14.180340    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013764    8.155806   14.175625    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293049    5.907517   14.197582    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580744    8.153910   14.169127    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575437    6.659390   16.238357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288680    8.861043   16.263893    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998815    6.660501   16.267665    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304132    1.474616   14.191951    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590089    3.698675   14.208002    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162569    4.446533   16.226148    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581305    2.205002   16.386020    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156037    5.928028   14.170668    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438929    8.150156   14.168192    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715863    8.887131   16.238831    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429769    6.671225   16.271979    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143065    8.880746   16.242234    ( 0.0000,  0.0000,  0.0000)
  48 H      0.418371    1.718726   19.838721    ( 0.0000,  0.0000,  0.0000)
  49 H      6.241416    2.974660   17.212085    ( 0.0000,  0.0000,  0.0000)
  50 H      6.739162    2.495076   20.007321    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022498    4.599249   19.698528    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176248    4.548104   18.613382    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736198    3.793781   19.690600    ( 0.0000,  0.0000,  0.0000)
  54 H      1.357457    4.716705   18.554472    ( 0.0000,  0.0000,  0.0000)
  55 H      4.765454    1.550901   20.292864    ( 0.0000,  0.0000,  0.0000)
  56 H      4.728087    3.133439   20.319592    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371784    5.992212   19.683764    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355516    6.949582   18.615773    ( 0.0000,  0.0000,  0.0000)
  59 H      6.655331    6.887810   20.068464    ( 0.0000,  0.0000,  0.0000)
  60 H      3.041895    9.014708   19.657313    ( 0.0000,  0.0000,  0.0000)
  61 H      4.220451    9.028256   18.599561    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807662    8.265022   19.736952    ( 0.0000,  0.0000,  0.0000)
  63 H      1.247117    9.222959   18.583619    ( 0.0000,  0.0000,  0.0000)
  64 H      4.786594    5.993292   20.327659    ( 0.0000,  0.0000,  0.0000)
  65 H      4.742403    7.581613   20.337555    ( 0.0000,  0.0000,  0.0000)
  66 O      7.672407    2.552259   19.569355    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030755    4.614857   19.596063    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327809    0.212253   19.573092    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251710    2.350233   20.653108    ( 0.0000,  0.0000,  0.0000)
  70 O      7.592126    6.955149   19.586667    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051773    9.024438   19.581106    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303159    4.679229   19.551552    ( 0.0000,  0.0000,  0.0000)
  73 O      5.263774    6.799474   20.691705    ( 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     8.848461    1.486273   14.208420    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146843    3.697744   14.193666    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449003    1.484612   14.194725    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720474    3.697280   14.170050    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996671    4.442246   16.314407    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705082    2.204849   16.316505    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423764    4.449042   16.237485    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146682    2.201413   16.271963    ( 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    11.442502    5.931700   14.184392    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725963    8.153735   14.177922    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005652    5.906970   14.197829    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289076    8.153342   14.170100    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290339    6.654535   16.248767    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002400    8.857748   16.273289    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721311    6.661166   16.281138    ( 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    14.009270    1.469854   14.190050    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289546    3.693002   14.180180    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.884780    4.452947   16.312810    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289803    2.205173   16.360251    ( 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     8.871355    5.919000   14.192474    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152349    8.150403   14.167355    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435389    8.888009   16.244562    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155939    6.680728   16.269267    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858192    8.881707   16.240862    ( 0.0000,  0.0000,  0.0000)
 122 H      8.145505    1.730452   19.868537    ( 0.0000,  0.0000,  0.0000)
 123 H     13.961005    2.967415   17.210145    ( 0.0000,  0.0000,  0.0000)
 124 H     14.425678    2.489661   20.026722    ( 0.0000,  0.0000,  0.0000)
 125 H     10.625545    4.703171   19.635978    ( 0.0000,  0.0000,  0.0000)
 126 H     11.907516    4.629674   18.622208    ( 0.0000,  0.0000,  0.0000)
 127 H      8.588691    3.866925   19.662088    ( 0.0000,  0.0000,  0.0000)
 128 H     12.431867    1.562946   20.285739    ( 0.0000,  0.0000,  0.0000)
 129 H     12.367078    3.148253   20.319600    ( 0.0000,  0.0000,  0.0000)
 130 H      8.612356    5.507824   19.699163    ( 0.0000,  0.0000,  0.0000)
 131 H     15.066612    6.891985   18.588886    ( 0.0000,  0.0000,  0.0000)
 132 H     13.779603    6.742636   20.175824    ( 0.0000,  0.0000,  0.0000)
 133 H     10.738774    8.945579   19.650461    ( 0.0000,  0.0000,  0.0000)
 134 H     11.946062    8.970462   18.599465    ( 0.0000,  0.0000,  0.0000)
 135 H      8.531799    8.282037   19.705786    ( 0.0000,  0.0000,  0.0000)
 136 H      9.025473    9.304480   18.613169    ( 0.0000,  0.0000,  0.0000)
 137 H     12.285281    5.853850   20.081163    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346231    7.615886   20.127109    ( 0.0000,  0.0000,  0.0000)
 139 O     15.354449    2.557385   19.596416    ( 0.0000,  0.0000,  0.0000)
 140 O     11.701594    4.689398   19.597980    ( 0.0000,  0.0000,  0.0000)
 141 O      9.133317    0.206224   19.585570    ( 0.0000,  0.0000,  0.0000)
 142 O     12.897184    2.366457   20.644874    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221656    6.849886   19.577624    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771519    8.932742   19.584768    ( 0.0000,  0.0000,  0.0000)
 145 O      9.197123    4.702035   19.561977    ( 0.0000,  0.0000,  0.0000)
 146 O     12.790893    6.738960   20.500537    ( 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  17:43:28  -3.58   +inf  -537.259244    4             
iter:   2  17:44:25  -3.92  -2.88  -537.225233    3             
iter:   3  17:45:22  -4.73  -3.00  -537.185936    3             
iter:   4  17:46:20  -4.88  -3.42  -537.179919    3             
iter:   5  17:47:17  -5.07  -3.57  -537.177117    3             
iter:   6  17:48:14  -5.69  -3.60  -537.176450    2             
iter:   7  17:49:11  -5.87  -3.72  -537.176007    2             
iter:   8  17:50:08  -5.94  -4.00  -537.176179    2             
iter:   9  17:51:05  -6.45  -4.15  -537.176361    2             
iter:  10  17:52:02  -6.21  -4.01  -537.175792    3             
iter:  11  17:52:59  -7.20  -4.37  -537.175763    2             
iter:  12  17:53:56  -7.12  -4.51  -537.175715    2             
iter:  13  17:54:54  -6.86  -4.40  -537.175796    2             
iter:  14  17:55:51  -7.51  -4.79  -537.175804    2             

Converged after 14 iterations.

Dipole moment: (81.903808, -34.721458, -0.780824) |e|*Ang

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

Kinetic:       -1209.740677
Potential:     +906.586372
External:        +0.000000
XC:            -255.415981
Entropy (-ST):   -1.054748
Local:          +21.921855
--------------------------
Free energy:   -537.703178
Extrapolated:  -537.175804

Fermi level: -2.65445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79369    0.40049
  0   592     -2.70571    0.31270
  0   593     -2.66236    0.25988
  0   594     -2.60991    0.19522

  1   591     -2.78642    0.39456
  1   592     -2.73250    0.34289
  1   593     -2.71406    0.32237
  1   594     -2.65619    0.25217


No gap

Forces in eV/Ang:
  0 Cu   -0.00073    0.00080    0.03715
  1 Cu   -0.00458   -0.00037    0.04828
  2 Cu    0.00051   -0.00817    0.04199
  3 Cu    0.00721   -0.00136    0.02710
  4 Cu   -0.01614   -0.02208   -0.13250
  5 Cu   -0.00869    0.03027    0.02899
  6 Cu    0.03358   -0.00776   -0.02396
  7 Cu   -0.00712    0.00771   -0.08767
  8 Cu    0.00129    0.00107    0.00259
  9 Cu    0.00065    0.00320    0.00330
 10 Cu   -0.00209   -0.00112    0.00380
 11 Cu   -0.00104    0.00022   -0.00017
 12 Cu    0.00139   -0.00321   -0.00280
 13 Cu   -0.00011    0.00088    0.00639
 14 Cu   -0.00003    0.00233    0.01623
 15 Cu   -0.00229    0.00131    0.00479
 16 Cu   -0.00014    0.00510    0.04877
 17 Cu    0.00938   -0.00027    0.03694
 18 Cu    0.00765    0.00165    0.03667
 19 Cu   -0.00478   -0.00381    0.03356
 20 Cu   -0.01232   -0.04421   -0.05428
 21 Cu   -0.00047    0.02270   -0.11197
 22 Cu   -0.00522   -0.00766   -0.04170
 23 Cu    0.00377   -0.00127    0.00219
 24 Cu    0.00271   -0.00363    0.00396
 25 Cu    0.00027    0.00100   -0.00508
 26 Cu    0.00046    0.00145   -0.00136
 27 Cu    0.00052    0.00207    0.00105
 28 Cu   -0.00057    0.00288    0.01171
 29 Cu    0.00439    0.00069    0.02800
 30 Cu    0.00606    0.00285    0.04646
 31 Cu    0.00373   -0.00453    0.05081
 32 Cu    0.01197    0.01769   -0.08875
 33 Cu   -0.00670   -0.02336   -0.10233
 34 Cu   -0.00377    0.00120   -0.00116
 35 Cu   -0.00095    0.00285   -0.00508
 36 Cu    0.00006    0.00066    0.00394
 37 Cu   -0.00188    0.00114   -0.00802
 38 Cu   -0.00483    0.00862    0.04054
 39 Cu   -0.00437    0.00593    0.05211
 40 Cu   -0.01245   -0.00360   -0.11848
 41 Cu    0.00639   -0.00583   -0.10204
 42 Cu    0.00647    0.00397   -0.08160
 43 Cu    0.00126    0.00155    0.00201
 44 Cu    0.00189    0.00176    0.00144
 45 Cu   -0.00056   -0.00111    0.01427
 46 Cu    0.00267    0.00115    0.00676
 47 Cu    0.00200    0.00057    0.00219
 48 H    -0.00547   -0.03880    0.01288
 49 H     0.00501    0.00006    0.00522
 50 H     0.11952   -0.00792   -0.04579
 51 H     0.01913    0.03238   -0.01377
 52 H     0.00957    0.04612    0.08632
 53 H    -0.00461   -0.02270    0.00578
 54 H     0.02732   -0.00980   -0.02007
 55 H     0.07832    0.06021    0.01638
 56 H     0.03055    0.02141    0.01908
 57 H     0.02372   -0.04226    0.01252
 58 H     0.02841   -0.00980    0.20982
 59 H    -0.05728    0.02739    0.02753
 60 H     0.01836    0.01873   -0.02327
 61 H     0.00552   -0.00932    0.05955
 62 H    -0.00669   -0.00826    0.00336
 63 H     0.00708    0.00591   -0.04701
 64 H     0.01661    0.03256   -0.00938
 65 H     0.07411   -0.01232    0.00217
 66 O    -0.09122    0.06135    0.02333
 67 O    -0.01603    0.01074   -0.03702
 68 O     0.00867   -0.02809    0.07285
 69 O     0.04335    0.00422   -0.00711
 70 O     0.09812    0.00085   -0.20119
 71 O    -0.03612    0.04821   -0.00166
 72 O     0.01862    0.03919    0.02299
 73 O     0.10101    0.02971   -0.10448
 74 Cu   -0.00027    0.00045    0.04147
 75 Cu   -0.00553   -0.00280    0.04811
 76 Cu   -0.00025   -0.00408    0.04067
 77 Cu    0.00211   -0.00592    0.02524
 78 Cu   -0.04526   -0.00715   -0.08551
 79 Cu   -0.01408    0.03324    0.03341
 80 Cu    0.00113   -0.02597   -0.07890
 81 Cu   -0.01496    0.00229   -0.08984
 82 Cu   -0.00082    0.00138   -0.00322
 83 Cu    0.00011    0.00036   -0.00377
 84 Cu    0.00342    0.00028   -0.00295
 85 Cu    0.00188   -0.00050   -0.00606
 86 Cu    0.00025    0.00408    0.00760
 87 Cu   -0.00134    0.00057    0.00822
 88 Cu   -0.00370   -0.00290   -0.00182
 89 Cu   -0.00145    0.00396   -0.00239
 90 Cu   -0.00044    0.00440    0.04951
 91 Cu    0.01031   -0.00040    0.03887
 92 Cu    0.00546    0.00499    0.03853
 93 Cu   -0.00577   -0.00091    0.03620
 94 Cu   -0.01447   -0.04418   -0.05764
 95 Cu   -0.00351    0.01977   -0.10505
 96 Cu   -0.02230    0.00126   -0.10079
 97 Cu    0.00027    0.00144   -0.00586
 98 Cu   -0.00081   -0.00266    0.00012
 99 Cu   -0.00168    0.00105    0.00010
100 Cu    0.00033    0.00085    0.00144
101 Cu    0.00318    0.00157    0.00423
102 Cu    0.00194    0.00192    0.00651
103 Cu   -0.00131   -0.00181    0.01493
104 Cu   -0.00055    0.00098    0.04293
105 Cu    0.00033    0.00017    0.05246
106 Cu    0.00621    0.01492   -0.09757
107 Cu   -0.00282   -0.00650   -0.03711
108 Cu    0.00203   -0.00109   -0.00039
109 Cu    0.00129    0.00426    0.00081
110 Cu   -0.00668   -0.00169   -0.00252
111 Cu    0.00417   -0.00012   -0.00057
112 Cu   -0.00342    0.00763    0.04118
113 Cu   -0.00255    0.00484    0.05128
114 Cu   -0.01048   -0.03563   -0.07996
115 Cu    0.00690   -0.01033   -0.09276
116 Cu   -0.00327   -0.00335   -0.02923
117 Cu    0.00072    0.00046    0.00065
118 Cu   -0.00166    0.00238    0.00057
119 Cu   -0.00052   -0.00033    0.01224
120 Cu   -0.00443   -0.00211    0.00313
121 Cu   -0.00018    0.00386    0.00456
122 H     0.05412   -0.02307    0.02652
123 H     0.00212   -0.00033   -0.00081
124 H    -0.00901   -0.01118    0.00651
125 H    -0.08519    0.01942    0.00317
126 H    -0.01456    0.00874    0.10472
127 H     0.17065    0.16190   -0.02869
128 H    -0.03634   -0.05641   -0.02766
129 H     0.03343   -0.03781    0.01681
130 H     0.02961    0.03859   -0.01754
131 H    -0.00687   -0.00336   -0.02191
132 H    -0.10358    0.01599    0.04735
133 H     0.03584    0.01006    0.00270
134 H    -0.00555    0.00205    0.09540
135 H     0.03240    0.01078    0.00821
136 H     0.00087    0.01483   -0.00281
137 H     0.04250    0.04661    0.05837
138 H     0.06402   -0.11152    0.04794
139 O    -0.06043    0.03725    0.00614
140 O     0.13430    0.02211   -0.14435
141 O     0.02987   -0.00785   -0.02374
142 O    -0.00121    0.10106    0.01791
143 O    -0.03007    0.03403    0.03293
144 O    -0.05218   -0.00028   -0.10709
145 O    -0.17867   -0.25940    0.03223
146 O     0.00108    0.02795   -0.13132

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|    H  HO       H HO   H OHO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.136712    1.484065   14.202639    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441440    3.691609   14.168470    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742696    1.486471   14.194128    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012448    3.699634   14.168329    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278150    4.446019   16.311181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991745    2.207431   16.314509    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694494    4.446471   16.234182    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429740    2.205828   16.265663    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726930    5.932007   14.177124    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014673    8.156636   14.173115    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294731    5.907220   14.194445    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582191    8.156052   14.167897    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577045    6.660596   16.237571    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289760    8.862838   16.266347    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000297    6.662769   16.267877    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304671    1.475204   14.191198    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590745    3.698267   14.203062    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163199    4.446071   16.226492    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580102    2.207315   16.386142    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155852    5.927625   14.169799    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439215    8.150702   14.167084    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717124    8.887834   16.240872    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430815    6.671768   16.270418    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143952    8.881652   16.242467    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401137    1.715364   19.838831    ( 0.0000,  0.0000,  0.0000)
  49 H      6.238932    2.976603   17.214063    ( 0.0000,  0.0000,  0.0000)
  50 H      6.764380    2.521980   19.997830    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030177    4.622224   19.712781    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193955    4.551222   18.639360    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735641    3.793695   19.688947    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367044    4.712910   18.556856    ( 0.0000,  0.0000,  0.0000)
  55 H      4.786417    1.564097   20.299114    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741505    3.145936   20.332206    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370489    5.983937   19.688474    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358216    6.949958   18.628768    ( 0.0000,  0.0000,  0.0000)
  59 H      6.696508    6.894462   20.090942    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039954    9.017515   19.665355    ( 0.0000,  0.0000,  0.0000)
  61 H      4.233879    9.041336   18.626645    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804603    8.263518   19.747386    ( 0.0000,  0.0000,  0.0000)
  63 H      1.232686    9.220482   18.585468    ( 0.0000,  0.0000,  0.0000)
  64 H      4.794626    6.008583   20.385685    ( 0.0000,  0.0000,  0.0000)
  65 H      4.759796    7.585209   20.398741    ( 0.0000,  0.0000,  0.0000)
  66 O      7.697688    2.566133   19.560193    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038684    4.635775   19.611348    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332468    0.207594   19.578335    ( 0.0000,  0.0000,  0.0000)
  69 O      5.285173    2.363196   20.647013    ( 0.0000,  0.0000,  0.0000)
  70 O      7.620467    6.959589   19.585683    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049684    9.056485   19.598637    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308768    4.672375   19.553142    ( 0.0000,  0.0000,  0.0000)
  73 O      5.321913    6.808548   20.694684    ( 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     8.848818    1.487093   14.210377    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148049    3.697316   14.191945    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449404    1.484226   14.193810    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721085    3.697423   14.168170    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996828    4.444643   16.315120    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704195    2.205255   16.317512    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423867    4.449026   16.238212    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146323    2.203039   16.272856    ( 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    11.442091    5.932043   14.183910    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725226    8.153183   14.176742    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004751    5.907705   14.196442    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288525    8.153801   14.169672    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291141    6.654420   16.249257    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002390    8.858907   16.273551    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721743    6.661781   16.282863    ( 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    14.008372    1.469973   14.188821    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289233    3.693254   14.179354    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883655    4.453305   16.301737    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290403    2.205409   16.358900    ( 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     8.872998    5.920122   14.189403    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152451    8.151090   14.167104    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435671    8.888684   16.248032    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155378    6.681427   16.270624    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857936    8.883705   16.246104    ( 0.0000,  0.0000,  0.0000)
 122 H      8.169091    1.743577   19.876240    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959960    2.968704   17.207499    ( 0.0000,  0.0000,  0.0000)
 124 H     14.410135    2.493485   20.028028    ( 0.0000,  0.0000,  0.0000)
 125 H     10.632008    4.715773   19.631545    ( 0.0000,  0.0000,  0.0000)
 126 H     11.922322    4.641772   18.624918    ( 0.0000,  0.0000,  0.0000)
 127 H      8.614500    3.878356   19.668577    ( 0.0000,  0.0000,  0.0000)
 128 H     12.416760    1.568190   20.285937    ( 0.0000,  0.0000,  0.0000)
 129 H     12.362743    3.154842   20.326903    ( 0.0000,  0.0000,  0.0000)
 130 H      8.635246    5.513752   19.688809    ( 0.0000,  0.0000,  0.0000)
 131 H     15.062126    6.883554   18.593244    ( 0.0000,  0.0000,  0.0000)
 132 H     13.770351    6.728704   20.185022    ( 0.0000,  0.0000,  0.0000)
 133 H     10.742372    8.959522   19.650135    ( 0.0000,  0.0000,  0.0000)
 134 H     11.950699    8.977948   18.604891    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538473    8.291004   19.704313    ( 0.0000,  0.0000,  0.0000)
 136 H      9.027431    9.325821   18.616677    ( 0.0000,  0.0000,  0.0000)
 137 H     12.271242    5.829500   20.074408    ( 0.0000,  0.0000,  0.0000)
 138 H     12.343127    7.605049   20.132285    ( 0.0000,  0.0000,  0.0000)
 139 O     15.336532    2.556660   19.596102    ( 0.0000,  0.0000,  0.0000)
 140 O     11.708040    4.699714   19.593378    ( 0.0000,  0.0000,  0.0000)
 141 O      9.145375    0.213294   19.583356    ( 0.0000,  0.0000,  0.0000)
 142 O     12.884668    2.373467   20.652631    ( 0.0000,  0.0000,  0.0000)
 143 O     15.219363    6.843086   19.582190    ( 0.0000,  0.0000,  0.0000)
 144 O     11.774901    8.941791   19.584882    ( 0.0000,  0.0000,  0.0000)
 145 O      9.211868    4.702835   19.578024    ( 0.0000,  0.0000,  0.0000)
 146 O     12.781106    6.727469   20.506822    ( 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  17:57:26  -2.79   +inf  -537.317802    3             
iter:   2  17:58:23  -3.70  -2.75  -537.264170    3             
iter:   3  17:59:20  -4.50  -2.86  -537.213638    3             
iter:   4  18:00:17  -4.47  -3.09  -537.197506    3             
iter:   5  18:01:14  -4.52  -3.24  -537.190039    2             
iter:   6  18:02:11  -4.91  -3.33  -537.188005    3             
iter:   7  18:03:09  -5.43  -3.48  -537.187009    2             
iter:   8  18:04:06  -5.11  -3.63  -537.186011    3             
iter:   9  18:05:03  -5.85  -3.84  -537.185414    2             
iter:  10  18:06:00  -5.94  -3.97  -537.185512    2             
iter:  11  18:06:57  -6.35  -4.11  -537.185439    2             
iter:  12  18:07:54  -6.47  -4.16  -537.185488    2             
iter:  13  18:08:51  -6.91  -4.25  -537.185369    2             
iter:  14  18:09:48  -6.82  -4.43  -537.185291    2             
iter:  15  18:10:45  -7.19  -4.67  -537.185285    2             
iter:  16  18:11:42  -7.45  -4.75  -537.185307    2             

Converged after 16 iterations.

Dipole moment: (83.676623, -37.470660, -0.735114) |e|*Ang

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

Kinetic:       -1208.145421
Potential:     +905.383441
External:        +0.000000
XC:            -255.802828
Entropy (-ST):   -1.054806
Local:          +21.906904
--------------------------
Free energy:   -537.712710
Extrapolated:  -537.185307

Fermi level: -2.63724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77621    0.40028
  0   592     -2.68888    0.31316
  0   593     -2.64493    0.25961
  0   594     -2.59266    0.19519

  1   591     -2.76869    0.39413
  1   592     -2.71552    0.34314
  1   593     -2.69744    0.32306
  1   594     -2.63874    0.25188


No gap

Forces in eV/Ang:
  0 Cu   -0.00082    0.00129    0.03569
  1 Cu   -0.00520   -0.00044    0.04672
  2 Cu    0.00155   -0.00763    0.04099
  3 Cu    0.00755   -0.00127    0.02568
  4 Cu   -0.01662   -0.02195   -0.13601
  5 Cu   -0.00770    0.03213    0.02658
  6 Cu    0.03085   -0.00971   -0.03384
  7 Cu   -0.00754    0.01014   -0.09287
  8 Cu    0.00194    0.00153    0.00057
  9 Cu    0.00374    0.00620    0.00798
 10 Cu   -0.00580   -0.00959    0.00661
 11 Cu   -0.00650    0.00357    0.00854
 12 Cu   -0.00416   -0.00130   -0.00631
 13 Cu    0.00342    0.00833    0.01035
 14 Cu    0.00427    0.00635    0.00374
 15 Cu    0.00161    0.00097    0.00377
 16 Cu   -0.00102    0.00457    0.04656
 17 Cu    0.00876    0.00022    0.03571
 18 Cu    0.00726    0.00110    0.03489
 19 Cu   -0.00528   -0.00369    0.03221
 20 Cu   -0.01018   -0.04240   -0.06019
 21 Cu   -0.00024    0.02146   -0.12152
 22 Cu   -0.00385   -0.00656   -0.05396
 23 Cu    0.00816   -0.00049    0.02907
 24 Cu    0.00222   -0.00588    0.02918
 25 Cu   -0.00404    0.00979    0.01807
 26 Cu   -0.00300   -0.00584    0.01624
 27 Cu   -0.00797    0.00319   -0.00794
 28 Cu   -0.00360   -0.00397   -0.00485
 29 Cu    0.00407   -0.00715    0.01263
 30 Cu    0.00559    0.00331    0.04513
 31 Cu    0.00300   -0.00489    0.04926
 32 Cu    0.01420    0.02033   -0.09056
 33 Cu   -0.00621   -0.02328   -0.10447
 34 Cu   -0.00449   -0.00107    0.00460
 35 Cu   -0.00614    0.00525    0.00938
 36 Cu   -0.00039    0.00750    0.00112
 37 Cu   -0.00106   -0.00089   -0.00363
 38 Cu   -0.00405    0.00813    0.03942
 39 Cu   -0.00391    0.00567    0.05077
 40 Cu   -0.01257   -0.00344   -0.12071
 41 Cu    0.00592   -0.00439   -0.11022
 42 Cu    0.00486    0.00242   -0.08786
 43 Cu    0.00092    0.00559    0.00834
 44 Cu    0.00448    0.00155    0.01362
 45 Cu   -0.00032   -0.00425    0.00107
 46 Cu    0.00386    0.00005    0.00175
 47 Cu    0.00063   -0.00448   -0.00001
 48 H    -0.06069    0.05882   -0.00623
 49 H     0.00568    0.00085   -0.00231
 50 H     0.11531   -0.06250   -0.05197
 51 H     0.04512   -0.01418   -0.06111
 52 H     0.03571    0.04966   -0.21175
 53 H    -0.01216   -0.05415    0.01272
 54 H     0.02864   -0.01304   -0.04030
 55 H     0.10810    0.08512    0.02653
 56 H     0.15125   -0.09307    0.07668
 57 H    -0.01181    0.02959   -0.01088
 58 H    -0.02414    0.00079   -0.06377
 59 H    -0.06644    0.01376   -0.07694
 60 H     0.01841    0.06808   -0.04975
 61 H     0.03264   -0.01658   -0.18012
 62 H     0.04070    0.04583   -0.01695
 63 H     0.05150   -0.01568    0.14881
 64 H     0.20736    0.01757   -0.07126
 65 H     0.20385    0.07211   -0.04984
 66 O    -0.01494   -0.14776    0.11235
 67 O    -0.08300    0.01890    0.32569
 68 O    -0.15650   -0.03782   -0.13025
 69 O    -0.03418    0.12301   -0.03129
 70 O     0.26115   -0.01491    0.09377
 71 O    -0.01325   -0.04702    0.25566
 72 O    -0.01133    0.09793    0.03785
 73 O    -0.22388   -0.00806    0.00537
 74 Cu   -0.00071    0.00083    0.04166
 75 Cu   -0.00529   -0.00257    0.04768
 76 Cu   -0.00107   -0.00369    0.04012
 77 Cu    0.00174   -0.00596    0.02494
 78 Cu   -0.04418   -0.00922   -0.09018
 79 Cu   -0.01574    0.03394    0.03500
 80 Cu    0.00233   -0.02647   -0.08402
 81 Cu   -0.01584    0.00189   -0.09272
 82 Cu    0.00093   -0.00294   -0.00735
 83 Cu    0.00519    0.00046   -0.00417
 84 Cu    0.00107    0.00016    0.00891
 85 Cu   -0.00183    0.00055    0.00746
 86 Cu   -0.00133   -0.00437    0.00051
 87 Cu    0.00265    0.00191   -0.00328
 88 Cu   -0.00285    0.00409   -0.01207
 89 Cu    0.00068   -0.00258   -0.00712
 90 Cu    0.00049    0.00411    0.04876
 91 Cu    0.01114   -0.00062    0.03837
 92 Cu    0.00536    0.00451    0.03837
 93 Cu   -0.00551   -0.00095    0.03580
 94 Cu   -0.01438   -0.04357   -0.06066
 95 Cu   -0.00425    0.02059   -0.10842
 96 Cu   -0.02266    0.00100   -0.10430
 97 Cu    0.00375    0.00006    0.00279
 98 Cu   -0.00041    0.00228    0.01624
 99 Cu    0.00240    0.00089    0.01075
100 Cu    0.00239   -0.00210    0.00761
101 Cu    0.00293    0.00763   -0.00210
102 Cu    0.00472   -0.00269   -0.00280
103 Cu   -0.00399   -0.00119    0.00147
104 Cu    0.00026    0.00126    0.04262
105 Cu    0.00155    0.00048    0.05183
106 Cu    0.00682    0.01557   -0.09952
107 Cu    0.00024   -0.01112   -0.04317
108 Cu    0.00394   -0.00161    0.00698
109 Cu    0.00126    0.00562    0.00597
110 Cu   -0.00450    0.00157    0.01054
111 Cu   -0.00397    0.00204    0.00074
112 Cu   -0.00372    0.00714    0.03948
113 Cu   -0.00305    0.00508    0.05078
114 Cu   -0.00927   -0.03234   -0.08527
115 Cu    0.00529   -0.00996   -0.09402
116 Cu   -0.00073   -0.00396   -0.03498
117 Cu   -0.00557    0.00439    0.00853
118 Cu   -0.00157    0.00505    0.01601
119 Cu   -0.00371   -0.00108   -0.01186
120 Cu   -0.00093   -0.00200   -0.00762
121 Cu    0.00178   -0.00209   -0.01629
122 H    -0.06345    0.13759   -0.04146
123 H     0.00695   -0.00054    0.00353
124 H    -0.05243   -0.03030    0.03717
125 H    -0.18663   -0.01323   -0.00296
126 H     0.02299   -0.00394   -0.12815
127 H    -0.12776   -0.20301    0.00792
128 H     0.06187    0.08976    0.03893
129 H    -0.04928    0.06650   -0.02807
130 H    -0.07821    0.13203    0.01802
131 H     0.00020   -0.00466    0.00324
132 H    -0.15555    0.04929    0.06679
133 H     0.02579   -0.00787   -0.01139
134 H     0.02778    0.01205   -0.08538
135 H     0.08141    0.01726   -0.03055
136 H    -0.00387    0.01193   -0.05552
137 H     0.07128    0.11648    0.08266
138 H     0.10086   -0.14987    0.07419
139 O     0.04764   -0.06040   -0.01079
140 O     0.15663    0.03266    0.08838
141 O     0.01934   -0.01159    0.06337
142 O    -0.01791   -0.17043   -0.02341
143 O     0.01682   -0.03647    0.00887
144 O    -0.06790    0.00457    0.08211
145 O     0.27157    0.08460   -0.09065
146 O     0.01470    0.00245   -0.15807

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|    H  HO       H HO   H OHO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |    H      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     1.136793    1.484033   14.202697    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441410    3.691573   14.168584    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742390    1.485990   14.194095    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012068    3.699489   14.168677    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277841    4.445622   16.311592    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991779    2.207395   16.314867    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694385    4.446105   16.233534    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429798    2.205639   16.265771    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726769    5.932003   14.178334    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014331    8.156324   14.174059    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294098    5.907332   14.195625    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581647    8.155246   14.168360    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576440    6.660142   16.237867    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289354    8.862163   16.265423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999739    6.661916   16.267797    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304469    1.474983   14.191481    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590498    3.698420   14.204920    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162962    4.446245   16.226362    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580555    2.206445   16.386096    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155921    5.927777   14.170126    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439108    8.150497   14.167501    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716650    8.887569   16.240104    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430421    6.671564   16.271005    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143618    8.881311   16.242379    ( 0.0000,  0.0000,  0.0000)
  48 H      0.407620    1.716629   19.838789    ( 0.0000,  0.0000,  0.0000)
  49 H      6.239866    2.975872   17.213319    ( 0.0000,  0.0000,  0.0000)
  50 H      6.754893    2.511859   20.001400    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027289    4.613581   19.707419    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187293    4.550049   18.629587    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735850    3.793727   19.689569    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363437    4.714338   18.555959    ( 0.0000,  0.0000,  0.0000)
  55 H      4.778530    1.559132   20.296763    ( 0.0000,  0.0000,  0.0000)
  56 H      4.736457    3.141235   20.327461    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370976    5.987050   19.686702    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357200    6.949816   18.623880    ( 0.0000,  0.0000,  0.0000)
  59 H      6.681017    6.891959   20.082486    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040684    9.016459   19.662330    ( 0.0000,  0.0000,  0.0000)
  61 H      4.228827    9.036415   18.616456    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805754    8.264084   19.743461    ( 0.0000,  0.0000,  0.0000)
  63 H      1.238115    9.221414   18.584772    ( 0.0000,  0.0000,  0.0000)
  64 H      4.791605    6.002830   20.363856    ( 0.0000,  0.0000,  0.0000)
  65 H      4.753253    7.583857   20.375724    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688177    2.560914   19.563640    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035701    4.627906   19.605598    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330715    0.209347   19.576363    ( 0.0000,  0.0000,  0.0000)
  69 O      5.272584    2.358319   20.649306    ( 0.0000,  0.0000,  0.0000)
  70 O      7.609806    6.957919   19.586053    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050470    9.044429   19.592042    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306658    4.674953   19.552543    ( 0.0000,  0.0000,  0.0000)
  73 O      5.300041    6.805134   20.693564    ( 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     8.848684    1.486785   14.209641    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147595    3.697477   14.192593    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449253    1.484371   14.194154    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720855    3.697369   14.168877    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996769    4.443741   16.314852    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704529    2.205102   16.317133    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423828    4.449032   16.237939    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146458    2.202427   16.272520    ( 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    11.442246    5.931914   14.184092    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725503    8.153391   14.177186    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005090    5.907428   14.196964    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288732    8.153629   14.169833    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290839    6.654463   16.249073    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002394    8.858471   16.273452    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721581    6.661550   16.282214    ( 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    14.008710    1.469928   14.189283    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289351    3.693159   14.179665    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.884078    4.453170   16.305902    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290177    2.205320   16.359408    ( 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     8.872380    5.919700   14.190558    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152413    8.150832   14.167198    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435565    8.888430   16.246727    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155589    6.681164   16.270114    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858032    8.882953   16.244132    ( 0.0000,  0.0000,  0.0000)
 122 H      8.160218    1.738639   19.873342    ( 0.0000,  0.0000,  0.0000)
 123 H     13.960353    2.968219   17.208494    ( 0.0000,  0.0000,  0.0000)
 124 H     14.415982    2.492046   20.027537    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629577    4.711032   19.633213    ( 0.0000,  0.0000,  0.0000)
 126 H     11.916752    4.637221   18.623898    ( 0.0000,  0.0000,  0.0000)
 127 H      8.604791    3.874056   19.666136    ( 0.0000,  0.0000,  0.0000)
 128 H     12.422443    1.566217   20.285863    ( 0.0000,  0.0000,  0.0000)
 129 H     12.364373    3.152363   20.324156    ( 0.0000,  0.0000,  0.0000)
 130 H      8.626635    5.511522   19.692704    ( 0.0000,  0.0000,  0.0000)
 131 H     15.063813    6.886726   18.591605    ( 0.0000,  0.0000,  0.0000)
 132 H     13.773832    6.733945   20.181562    ( 0.0000,  0.0000,  0.0000)
 133 H     10.741018    8.954277   19.650257    ( 0.0000,  0.0000,  0.0000)
 134 H     11.948954    8.975132   18.602849    ( 0.0000,  0.0000,  0.0000)
 135 H      8.535963    8.287630   19.704867    ( 0.0000,  0.0000,  0.0000)
 136 H      9.026694    9.317793   18.615358    ( 0.0000,  0.0000,  0.0000)
 137 H     12.276523    5.838660   20.076949    ( 0.0000,  0.0000,  0.0000)
 138 H     12.344295    7.609126   20.130338    ( 0.0000,  0.0000,  0.0000)
 139 O     15.343272    2.556933   19.596220    ( 0.0000,  0.0000,  0.0000)
 140 O     11.705615    4.695833   19.595109    ( 0.0000,  0.0000,  0.0000)
 141 O      9.140839    0.210635   19.584189    ( 0.0000,  0.0000,  0.0000)
 142 O     12.889376    2.370830   20.649713    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220226    6.845644   19.580472    ( 0.0000,  0.0000,  0.0000)
 144 O     11.773629    8.938387   19.584839    ( 0.0000,  0.0000,  0.0000)
 145 O      9.206321    4.702534   19.571987    ( 0.0000,  0.0000,  0.0000)
 146 O     12.784788    6.731792   20.504457    ( 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  18:13:18  -3.62   +inf  -537.222681    3             
iter:   2  18:14:15  -4.30  -3.06  -537.207979    3             
iter:   3  18:15:12  -5.12  -3.18  -537.194056    3             
iter:   4  18:16:09  -5.31  -3.50  -537.191295    3             
iter:   5  18:17:06  -5.34  -3.65  -537.189805    3             
iter:   6  18:18:03  -5.71  -3.72  -537.189378    3             
iter:   7  18:19:00  -6.37  -3.83  -537.189161    2             
iter:   8  18:19:57  -5.81  -4.00  -537.189273    2             
iter:   9  18:20:54  -6.87  -4.27  -537.189290    2             
iter:  10  18:21:51  -6.76  -4.21  -537.189059    2             
iter:  11  18:22:48  -6.84  -4.46  -537.189003    2             
iter:  12  18:23:45  -7.73  -4.56  -537.189002    2             

Converged after 12 iterations.

Dipole moment: (83.031975, -36.510248, -0.748866) |e|*Ang

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

Kinetic:       -1208.121412
Potential:     +905.305758
External:        +0.000000
XC:            -255.732086
Entropy (-ST):   -1.054918
Local:          +21.886196
--------------------------
Free energy:   -537.716461
Extrapolated:  -537.189002

Fermi level: -2.64292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.78186    0.40025
  0   592     -2.69448    0.31307
  0   593     -2.65069    0.25972
  0   594     -2.59836    0.19521

  1   591     -2.77449    0.39423
  1   592     -2.72111    0.34305
  1   593     -2.70290    0.32281
  1   594     -2.64455    0.25204


No gap

Forces in eV/Ang:
  0 Cu   -0.00061    0.00073    0.03482
  1 Cu   -0.00455   -0.00064    0.04600
  2 Cu    0.00080   -0.00811    0.03966
  3 Cu    0.00725   -0.00153    0.02485
  4 Cu   -0.01613   -0.02187   -0.13508
  5 Cu   -0.00795    0.03104    0.02718
  6 Cu    0.03236   -0.00855   -0.03083
  7 Cu   -0.00727    0.00901   -0.09161
  8 Cu    0.00153    0.00181   -0.00141
  9 Cu    0.00244    0.00468    0.00342
 10 Cu   -0.00403   -0.00567    0.00259
 11 Cu   -0.00376    0.00163    0.00311
 12 Cu   -0.00058   -0.00414   -0.00906
 13 Cu    0.00498    0.00654    0.00509
 14 Cu    0.00324    0.00402   -0.00043
 15 Cu   -0.00002    0.00101   -0.00035
 16 Cu   -0.00008    0.00510    0.04634
 17 Cu    0.00942   -0.00000    0.03510
 18 Cu    0.00762    0.00178    0.03424
 19 Cu   -0.00473   -0.00356    0.03154
 20 Cu   -0.01095   -0.04347   -0.05920
 21 Cu    0.00015    0.02224   -0.11856
 22 Cu   -0.00430   -0.00702   -0.05057
 23 Cu    0.00637   -0.00080    0.01508
 24 Cu    0.00249   -0.00455    0.01609
 25 Cu   -0.00148    0.00549    0.00739
 26 Cu   -0.00148   -0.00326    0.00785
 27 Cu   -0.00295    0.00261   -0.00741
 28 Cu   -0.00064   -0.00065   -0.00080
 29 Cu    0.00557   -0.00405    0.01329
 30 Cu    0.00614    0.00281    0.04430
 31 Cu    0.00369   -0.00481    0.04853
 32 Cu    0.01302    0.01938   -0.09142
 33 Cu   -0.00639   -0.02334   -0.10424
 34 Cu   -0.00431    0.00076    0.00117
 35 Cu   -0.00393    0.00467    0.00439
 36 Cu   -0.00129    0.00424   -0.00326
 37 Cu   -0.00005   -0.00046   -0.00761
 38 Cu   -0.00466    0.00870    0.03826
 39 Cu   -0.00409    0.00602    0.04977
 40 Cu   -0.01238   -0.00339   -0.12101
 41 Cu    0.00625   -0.00500   -0.10805
 42 Cu    0.00569    0.00348   -0.08601
 43 Cu    0.00088    0.00401    0.00267
 44 Cu    0.00331    0.00159    0.00458
 45 Cu    0.00002   -0.00290   -0.00087
 46 Cu    0.00340    0.00076    0.00039
 47 Cu    0.00022   -0.00213   -0.00206
 48 H    -0.03908    0.02261    0.00025
 49 H     0.00569    0.00021   -0.00070
 50 H     0.11249   -0.04296   -0.04818
 51 H     0.03339    0.00154   -0.04487
 52 H     0.02377    0.05009   -0.10281
 53 H    -0.00935   -0.04153    0.01000
 54 H     0.02659   -0.01159   -0.03376
 55 H     0.09442    0.07141    0.02106
 56 H     0.10369   -0.04941    0.05367
 57 H     0.00064    0.00390   -0.00254
 58 H    -0.00167   -0.00276    0.03481
 59 H    -0.07058    0.01821   -0.03648
 60 H     0.01509    0.05050   -0.04079
 61 H     0.02017   -0.01278   -0.09468
 62 H     0.02265    0.02648   -0.01001
 63 H     0.03482   -0.00659    0.07307
 64 H     0.11894    0.00411   -0.05903
 65 H     0.13985    0.05328   -0.04087
 66 O    -0.04312   -0.05246    0.08703
 67 O    -0.04918    0.03322    0.18294
 68 O    -0.09489   -0.03283   -0.04165
 69 O     0.03484    0.07240   -0.01925
 70 O     0.19648   -0.00375   -0.01137
 71 O    -0.00772    0.01447    0.15143
 72 O     0.00496    0.07107    0.03506
 73 O    -0.05274    0.01499    0.01924
 74 Cu   -0.00055    0.00027    0.03964
 75 Cu   -0.00563   -0.00292    0.04598
 76 Cu   -0.00049   -0.00419    0.03864
 77 Cu    0.00198   -0.00602    0.02354
 78 Cu   -0.04489   -0.00821   -0.09043
 79 Cu   -0.01531    0.03356    0.03215
 80 Cu    0.00200   -0.02639   -0.08365
 81 Cu   -0.01527    0.00174   -0.09376
 82 Cu    0.00003   -0.00031   -0.00575
 83 Cu    0.00264    0.00088   -0.00184
 84 Cu    0.00201    0.00070    0.00566
 85 Cu   -0.00055    0.00025    0.00405
 86 Cu   -0.00243   -0.00274   -0.00036
 87 Cu    0.00031    0.00203   -0.00158
 88 Cu   -0.00451    0.00123   -0.01326
 89 Cu   -0.00011    0.00017   -0.00749
 90 Cu   -0.00038    0.00448    0.04721
 91 Cu    0.01038   -0.00032    0.03693
 92 Cu    0.00519    0.00496    0.03675
 93 Cu   -0.00601   -0.00076    0.03415
 94 Cu   -0.01427   -0.04374   -0.06126
 95 Cu   -0.00412    0.02056   -0.10917
 96 Cu   -0.02239    0.00150   -0.10413
 97 Cu    0.00203    0.00025    0.00117
 98 Cu   -0.00050    0.00017    0.01034
 99 Cu    0.00059    0.00070    0.00663
100 Cu    0.00143   -0.00097    0.00238
101 Cu    0.00068    0.00494   -0.00370
102 Cu    0.00116   -0.00111   -0.00128
103 Cu   -0.00464   -0.00095    0.00304
104 Cu   -0.00050    0.00088    0.04096
105 Cu    0.00058    0.00010    0.05037
106 Cu    0.00666    0.01503   -0.09996
107 Cu   -0.00148   -0.00872   -0.04230
108 Cu    0.00323   -0.00128    0.00392
109 Cu    0.00116    0.00514    0.00316
110 Cu   -0.00365   -0.00000    0.00108
111 Cu   -0.00338    0.00189   -0.00233
112 Cu   -0.00340    0.00761    0.03902
113 Cu   -0.00279    0.00499    0.04928
114 Cu   -0.01007   -0.03430   -0.08542
115 Cu    0.00580   -0.01036   -0.09610
116 Cu   -0.00240   -0.00368   -0.03476
117 Cu   -0.00310    0.00188    0.00640
118 Cu   -0.00160    0.00363    0.01069
119 Cu   -0.00310   -0.00103   -0.00490
120 Cu   -0.00159   -0.00204   -0.00607
121 Cu    0.00220    0.00093   -0.00938
122 H    -0.01909    0.07558   -0.01636
123 H     0.00490   -0.00049    0.00107
124 H    -0.03367   -0.02354    0.02495
125 H    -0.15176   -0.00048    0.00022
126 H     0.00673    0.00075   -0.04064
127 H    -0.01479   -0.06384   -0.00567
128 H     0.02551    0.03462    0.01350
129 H    -0.01781    0.02597   -0.01141
130 H    -0.04169    0.09933    0.00735
131 H    -0.00245   -0.00341   -0.00735
132 H    -0.13581    0.03820    0.05905
133 H     0.02836   -0.00112   -0.00647
134 H     0.01405    0.00867   -0.01710
135 H     0.06146    0.01273   -0.01547
136 H    -0.00184    0.01108   -0.03800
137 H     0.06061    0.09149    0.07312
138 H     0.08839   -0.13611    0.06484
139 O     0.01005   -0.03092   -0.00680
140 O     0.16265    0.05886   -0.00034
141 O     0.02136   -0.00036    0.03210
142 O    -0.02134   -0.06378    0.00096
143 O    -0.00199   -0.01232    0.02018
144 O    -0.05832    0.01778    0.00526
145 O     0.10032   -0.05592   -0.04284
146 O     0.02427    0.02852   -0.13239

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|    H  OO       H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.136558    1.484346   14.202125    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441666    3.692074   14.168079    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743092    1.487218   14.194013    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013171    3.700190   14.167338    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278790    4.446686   16.308799    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992145    2.208351   16.313514    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694956    4.447752   16.235013    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429476    2.206414   16.264836    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727801    5.931961   14.175081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015778    8.157134   14.171776    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296129    5.907447   14.191686    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583491    8.157644   14.167039    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578217    6.662024   16.235390    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290618    8.864718   16.267622    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001960    6.664577   16.268107    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305055    1.476203   14.190539    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591384    3.698443   14.200027    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163548    4.445993   16.226050    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579223    2.209493   16.386848    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155691    5.927558   14.168904    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439707    8.151421   14.166098    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718232    8.888350   16.242008    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431892    6.672350   16.268250    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144665    8.882343   16.242070    ( 0.0000,  0.0000,  0.0000)
  48 H      0.379711    1.715039   19.838866    ( 0.0000,  0.0000,  0.0000)
  49 H      6.236379    2.979102   17.215665    ( 0.0000,  0.0000,  0.0000)
  50 H      6.796675    2.543683   19.982840    ( 0.0000,  0.0000,  0.0000)
  51 H      3.037014    4.641812   19.723758    ( 0.0000,  0.0000,  0.0000)
  52 H      4.211979    4.556014   18.662143    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732905    3.789941   19.688110    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378186    4.708006   18.557728    ( 0.0000,  0.0000,  0.0000)
  55 H      4.817050    1.584519   20.308857    ( 0.0000,  0.0000,  0.0000)
  56 H      4.766303    3.153789   20.351130    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369039    5.976269   19.692848    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362702    6.952058   18.641229    ( 0.0000,  0.0000,  0.0000)
  59 H      6.730703    6.903576   20.106776    ( 0.0000,  0.0000,  0.0000)
  60 H      3.035331    9.029049   19.670348    ( 0.0000,  0.0000,  0.0000)
  61 H      4.247433    9.056292   18.651039    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802665    8.264172   19.757319    ( 0.0000,  0.0000,  0.0000)
  63 H      1.219934    9.216570   18.598428    ( 0.0000,  0.0000,  0.0000)
  64 H      4.819511    6.024292   20.443186    ( 0.0000,  0.0000,  0.0000)
  65 H      4.792457    7.595613   20.460776    ( 0.0000,  0.0000,  0.0000)
  66 O      7.722956    2.570767   19.559848    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048588    4.660941   19.636513    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325042    0.200488   19.575501    ( 0.0000,  0.0000,  0.0000)
  69 O      5.322486    2.381936   20.639824    ( 0.0000,  0.0000,  0.0000)
  70 O      7.664647    6.963995   19.586473    ( 0.0000,  0.0000,  0.0000)
  71 O      4.054185    9.089535   19.622926    ( 0.0000,  0.0000,  0.0000)
  72 O      1.313611    4.671484   19.556513    ( 0.0000,  0.0000,  0.0000)
  73 O      5.377536    6.816884   20.710812    ( 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     8.849058    1.487970   14.211571    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149180    3.697181   14.190835    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449864    1.484133   14.193245    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721512    3.697543   14.166533    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997030    4.446522   16.315125    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.703597    2.205866   16.317649    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423973    4.449304   16.237196    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146080    2.204521   16.272904    ( 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    11.442057    5.932372   14.183203    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724544    8.152789   14.176378    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003993    5.908342   14.195503    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288125    8.154117   14.169163    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291902    6.654805   16.248756    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002615    8.859960   16.273085    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.722036    6.662480   16.283984    ( 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    14.007880    1.469992   14.187913    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289013    3.693821   14.178719    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882791    4.453848   16.293687    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290510    2.205834   16.357574    ( 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     8.874300    5.920866   14.187718    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152369    8.152113   14.167551    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435911    8.889372   16.250091    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155179    6.682173   16.270445    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858089    8.885815   16.249625    ( 0.0000,  0.0000,  0.0000)
 122 H      8.187062    1.767671   19.881695    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959155    2.970125   17.204979    ( 0.0000,  0.0000,  0.0000)
 124 H     14.390816    2.495145   20.030707    ( 0.0000,  0.0000,  0.0000)
 125 H     10.623927    4.729151   19.625883    ( 0.0000,  0.0000,  0.0000)
 126 H     11.939321    4.654055   18.620046    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636181    3.877453   19.673988    ( 0.0000,  0.0000,  0.0000)
 128 H     12.403876    1.577088   20.288147    ( 0.0000,  0.0000,  0.0000)
 129 H     12.356197    3.163351   20.334773    ( 0.0000,  0.0000,  0.0000)
 130 H      8.661340    5.529258   19.681116    ( 0.0000,  0.0000,  0.0000)
 131 H     15.057457    6.874433   18.598977    ( 0.0000,  0.0000,  0.0000)
 132 H     13.747131    6.717762   20.200119    ( 0.0000,  0.0000,  0.0000)
 133 H     10.748251    8.972414   19.649182    ( 0.0000,  0.0000,  0.0000)
 134 H     11.957647    8.986740   18.606291    ( 0.0000,  0.0000,  0.0000)
 135 H      8.551159    8.301699   19.701255    ( 0.0000,  0.0000,  0.0000)
 136 H      9.029979    9.350308   18.618747    ( 0.0000,  0.0000,  0.0000)
 137 H     12.261591    5.813639   20.074301    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348128    7.581228   20.144163    ( 0.0000,  0.0000,  0.0000)
 139 O     15.320315    2.552238   19.594493    ( 0.0000,  0.0000,  0.0000)
 140 O     11.722808    4.718593   19.593908    ( 0.0000,  0.0000,  0.0000)
 141 O      9.159724    0.221312   19.584549    ( 0.0000,  0.0000,  0.0000)
 142 O     12.868705    2.376078   20.659726    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216770    6.833756   19.586606    ( 0.0000,  0.0000,  0.0000)
 144 O     11.773228    8.953245   19.589194    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248924    4.709306   19.587725    ( 0.0000,  0.0000,  0.0000)
 146 O     12.771893    6.714894   20.501060    ( 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  18:25:21  -2.48   +inf  -537.339226    3             
iter:   2  18:26:17  -3.65  -2.71  -537.266572    3             
iter:   3  18:27:15  -4.30  -2.80  -537.232083    2             
iter:   4  18:28:12  -4.01  -2.89  -537.190136    3             
iter:   5  18:29:09  -4.25  -3.06  -537.169843    3             
iter:   6  18:30:06  -4.66  -3.19  -537.165992    3             
iter:   7  18:31:03  -5.08  -3.33  -537.164320    3             
iter:   8  18:32:00  -4.91  -3.48  -537.162582    3             
iter:   9  18:32:57  -5.60  -3.65  -537.161710    2             
iter:  10  18:33:54  -5.96  -3.77  -537.161409    2             
iter:  11  18:34:51  -5.85  -3.78  -537.161491    2             
iter:  12  18:35:48  -5.99  -3.99  -537.161351    2             
iter:  13  18:36:45  -6.33  -4.11  -537.161325    2             
iter:  14  18:37:42  -6.74  -4.21  -537.161235    2             
iter:  15  18:38:39  -6.87  -4.41  -537.161155    2             
iter:  16  18:39:36  -7.02  -4.62  -537.161147    2             
iter:  17  18:40:33  -7.37  -4.73  -537.161161    2             
iter:  18  18:41:30  -7.82  -4.88  -537.161147    2             

Converged after 18 iterations.

Dipole moment: (85.029931, -39.836384, -0.681874) |e|*Ang

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

Kinetic:       -1206.507370
Potential:     +904.259580
External:        +0.000000
XC:            -256.273185
Entropy (-ST):   -1.054946
Local:          +21.887302
--------------------------
Free energy:   -537.688620
Extrapolated:  -537.161147

Fermi level: -2.61671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.75570    0.40029
  0   592     -2.66796    0.31269
  0   593     -2.62444    0.25965
  0   594     -2.57215    0.19521

  1   591     -2.74754    0.39361
  1   592     -2.69519    0.34336
  1   593     -2.67733    0.32354
  1   594     -2.61807    0.25170


No gap

Forces in eV/Ang:
  0 Cu   -0.00101    0.00042    0.03661
  1 Cu   -0.00444   -0.00024    0.04874
  2 Cu    0.00051   -0.00808    0.04100
  3 Cu    0.00673   -0.00147    0.02691
  4 Cu   -0.01616   -0.02211   -0.13638
  5 Cu   -0.00715    0.03328    0.02652
  6 Cu    0.03006   -0.00990   -0.04016
  7 Cu   -0.00781    0.01185   -0.09372
  8 Cu    0.00339    0.00161    0.00150
  9 Cu    0.00553    0.00491    0.01145
 10 Cu   -0.00664   -0.01271    0.00838
 11 Cu   -0.01052    0.00196    0.01310
 12 Cu   -0.00419    0.00287   -0.00240
 13 Cu    0.00007    0.00958    0.01444
 14 Cu    0.00574    0.00375    0.00515
 15 Cu    0.00550    0.00333    0.00743
 16 Cu    0.00016    0.00518    0.04770
 17 Cu    0.00965   -0.00045    0.03606
 18 Cu    0.00748    0.00191    0.03586
 19 Cu   -0.00468   -0.00377    0.03354
 20 Cu   -0.00837   -0.04128   -0.06486
 21 Cu    0.00096    0.02016   -0.12918
 22 Cu   -0.00204   -0.00639   -0.06430
 23 Cu    0.00856    0.00124    0.04206
 24 Cu   -0.00003   -0.00376    0.04014
 25 Cu   -0.00819    0.01310    0.03182
 26 Cu   -0.00710   -0.00692    0.02533
 27 Cu   -0.01285    0.00026   -0.00146
 28 Cu   -0.00450   -0.00604   -0.01181
 29 Cu    0.00342   -0.01259    0.00793
 30 Cu    0.00618    0.00261    0.04616
 31 Cu    0.00371   -0.00408    0.05033
 32 Cu    0.01504    0.02302   -0.09117
 33 Cu   -0.00567   -0.02332   -0.10457
 34 Cu   -0.00583   -0.00310    0.00791
 35 Cu   -0.01167    0.00302    0.01513
 36 Cu   -0.00034    0.00926    0.00491
 37 Cu    0.00322   -0.00227   -0.01101
 38 Cu   -0.00498    0.00872    0.03968
 39 Cu   -0.00428    0.00589    0.05107
 40 Cu   -0.01286   -0.00242   -0.12201
 41 Cu    0.00608   -0.00299   -0.11389
 42 Cu    0.00443    0.00207   -0.09126
 43 Cu    0.00165    0.00836    0.01313
 44 Cu    0.00466    0.00208    0.02046
 45 Cu   -0.00027   -0.00298    0.00019
 46 Cu    0.00355   -0.00045    0.00668
 47 Cu    0.00063   -0.00558   -0.00575
 48 H     0.03796   -0.09806    0.04928
 49 H     0.01084   -0.00021   -0.00588
 50 H    -0.22947   -0.10978    0.13475
 51 H     0.11414   -0.02747   -0.03790
 52 H     0.01616    0.09517    0.02235
 53 H     0.08164    0.07985    0.00232
 54 H     0.01890   -0.00311    0.06227
 55 H     0.02734   -0.03873   -0.02301
 56 H    -0.02997    0.20622   -0.02562
 57 H    -0.01346    0.04939   -0.03388
 58 H     0.07117    0.01374   -0.12535
 59 H     0.25230    0.00157   -0.18760
 60 H     0.33038    0.10884   -0.01694
 61 H     0.04429   -0.01827   -0.09486
 62 H    -0.08844   -0.17559   -0.02339
 63 H    -0.01831    0.01963   -0.40525
 64 H     0.25743   -0.06161   -0.16765
 65 H     0.32369    0.02436   -0.07450
 66 O     0.00304    0.55854   -0.31569
 67 O    -0.14696   -0.10099    0.07143
 68 O     0.07557    0.16293    0.42684
 69 O     0.14536   -0.04211    0.17093
 70 O    -0.21714   -0.10508    0.25280
 71 O    -0.33430   -0.25268    0.13333
 72 O    -0.12015   -0.09930   -0.05650
 73 O    -0.59048    0.17103    0.07737
 74 Cu   -0.00014    0.00019    0.03998
 75 Cu   -0.00550   -0.00254    0.04573
 76 Cu   -0.00054   -0.00440    0.03979
 77 Cu    0.00226   -0.00506    0.02436
 78 Cu   -0.04468   -0.00984   -0.09707
 79 Cu   -0.01775    0.03460    0.03465
 80 Cu    0.00415   -0.02685   -0.08915
 81 Cu   -0.01545    0.00086   -0.09669
 82 Cu   -0.00035   -0.00498   -0.00922
 83 Cu    0.00563   -0.00088   -0.00576
 84 Cu   -0.00209    0.00004    0.01842
 85 Cu   -0.00175    0.00116    0.02045
 86 Cu   -0.00311   -0.01034   -0.00360
 87 Cu    0.00298    0.00406   -0.00814
 88 Cu   -0.00453    0.00541   -0.00800
 89 Cu    0.00145   -0.00222   -0.00512
 90 Cu   -0.00027    0.00466    0.04730
 91 Cu    0.01015   -0.00044    0.03785
 92 Cu    0.00508    0.00482    0.03702
 93 Cu   -0.00578   -0.00095    0.03476
 94 Cu   -0.01372   -0.04275   -0.06383
 95 Cu   -0.00473    0.02169   -0.11471
 96 Cu   -0.02286    0.00184   -0.10762
 97 Cu    0.00538   -0.00024    0.01027
 98 Cu    0.00231    0.00641    0.02492
 99 Cu    0.00754    0.00065    0.01950
100 Cu    0.00638   -0.00210    0.01253
101 Cu    0.00167    0.00854   -0.00240
102 Cu    0.00417   -0.00363   -0.00253
103 Cu   -0.00632   -0.00191   -0.00222
104 Cu   -0.00021    0.00080    0.04155
105 Cu    0.00066    0.00023    0.05146
106 Cu    0.00794    0.01512   -0.10130
107 Cu    0.00116   -0.01259   -0.04803
108 Cu    0.00793   -0.00098    0.01334
109 Cu    0.00284    0.00393    0.01074
110 Cu    0.00074    0.00044    0.01958
111 Cu   -0.00749    0.00516    0.00186
112 Cu   -0.00328    0.00765    0.03939
113 Cu   -0.00278    0.00451    0.04971
114 Cu   -0.00840   -0.03148   -0.08999
115 Cu    0.00350   -0.00989   -0.09725
116 Cu   -0.00058   -0.00458   -0.04228
117 Cu   -0.00982    0.00757    0.00876
118 Cu   -0.00189    0.00582    0.02291
119 Cu   -0.00421    0.00046   -0.01712
120 Cu    0.00162   -0.00524   -0.00903
121 Cu    0.00181   -0.00275   -0.02490
122 H     0.26119   -0.47430    0.20852
123 H     0.01036   -0.00159    0.00756
124 H     0.04706   -0.03393   -0.00586
125 H    -0.03149   -0.02372    0.02606
126 H     0.00277    0.03623    0.12299
127 H     0.14827    0.06495   -0.04426
128 H    -0.04242   -0.08487   -0.04591
129 H    -0.06258    0.07601   -0.04582
130 H     0.17665   -0.12488   -0.01832
131 H     0.00407   -0.00853   -0.00109
132 H     0.33509    0.04603   -0.09450
133 H    -0.17776   -0.01382   -0.01486
134 H    -0.02431    0.01108    0.11146
135 H     0.08742   -0.03387   -0.04212
136 H     0.02930   -0.04051    0.11423
137 H    -0.04021   -0.10480   -0.10329
138 H    -0.11213    0.25194   -0.08749
139 O    -0.18023    0.12588   -0.00749
140 O    -0.06721   -0.10553   -0.17746
141 O    -0.00505    0.11081   -0.11537
142 O     0.17518    0.02023    0.05110
143 O     0.02528   -0.02476    0.02553
144 O     0.27059   -0.00486   -0.13865
145 O    -0.34739    0.03036   -0.05460
146 O    -0.11344   -0.07438    0.32541

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|    H  HO       H HO   H OHO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.136718    1.484133   14.202514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441492    3.691734   14.168422    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742615    1.486384   14.194069    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012422    3.699714   14.168248    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278145    4.445962   16.310698    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991896    2.207701   16.314434    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694568    4.446632   16.234008    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429695    2.205887   16.265472    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727100    5.931989   14.177292    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014794    8.156583   14.173328    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294749    5.907369   14.194363    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582237    8.156014   14.167937    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577009    6.660745   16.237074    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289759    8.862981   16.266128    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000450    6.662768   16.267897    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304657    1.475374   14.191180    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590782    3.698428   14.203353    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163149    4.446164   16.226262    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580128    2.207421   16.386337    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155848    5.927707   14.169734    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439300    8.150793   14.167052    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717156    8.887820   16.240714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430892    6.671815   16.270123    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143953    8.881642   16.242280    ( 0.0000,  0.0000,  0.0000)
  48 H      0.398683    1.716120   19.838814    ( 0.0000,  0.0000,  0.0000)
  49 H      6.238750    2.976906   17.214070    ( 0.0000,  0.0000,  0.0000)
  50 H      6.768274    2.522050   19.995457    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030403    4.622622   19.712652    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195199    4.551959   18.640013    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734907    3.792515   19.689101    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368160    4.712310   18.556526    ( 0.0000,  0.0000,  0.0000)
  55 H      4.790866    1.567262   20.300636    ( 0.0000,  0.0000,  0.0000)
  56 H      4.746015    3.145255   20.335041    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370356    5.983597   19.688670    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358962    6.950534   18.629435    ( 0.0000,  0.0000,  0.0000)
  59 H      6.696929    6.895679   20.090264    ( 0.0000,  0.0000,  0.0000)
  60 H      3.038970    9.020491   19.664897    ( 0.0000,  0.0000,  0.0000)
  61 H      4.234786    9.042780   18.627531    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804765    8.264112   19.747899    ( 0.0000,  0.0000,  0.0000)
  63 H      1.232292    9.219863   18.589145    ( 0.0000,  0.0000,  0.0000)
  64 H      4.800542    6.009703   20.389261    ( 0.0000,  0.0000,  0.0000)
  65 H      4.765808    7.587621   20.402961    ( 0.0000,  0.0000,  0.0000)
  66 O      7.699315    2.564069   19.562425    ( 0.0000,  0.0000,  0.0000)
  67 O      4.039828    4.638485   19.615499    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328898    0.206510   19.576087    ( 0.0000,  0.0000,  0.0000)
  69 O      5.288565    2.365882   20.646269    ( 0.0000,  0.0000,  0.0000)
  70 O      7.627368    6.959864   19.586188    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051659    9.058874   19.601932    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308885    4.673842   19.553815    ( 0.0000,  0.0000,  0.0000)
  73 O      5.324858    6.808897   20.699087    ( 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     8.848803    1.487164   14.210259    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148103    3.697382   14.192030    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449449    1.484295   14.193863    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721065    3.697425   14.168127    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996853    4.444632   16.314939    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704230    2.205347   16.317298    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423875    4.449119   16.237701    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146337    2.203098   16.272643    ( 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    11.442185    5.932061   14.183807    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725196    8.153198   14.176927    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004739    5.907721   14.196496    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288538    8.153785   14.169619    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291180    6.654573   16.248971    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002464    8.858948   16.273335    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721726    6.661848   16.282781    ( 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    14.008444    1.469948   14.188844    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289243    3.693371   14.179362    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883666    4.453387   16.301990    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290284    2.205485   16.358821    ( 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     8.872995    5.920074   14.189649    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152399    8.151242   14.167311    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435676    8.888732   16.247804    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155458    6.681487   16.270220    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858051    8.883870   16.245891    ( 0.0000,  0.0000,  0.0000)
 122 H      8.168814    1.747937   19.876017    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959969    2.968829   17.207368    ( 0.0000,  0.0000,  0.0000)
 124 H     14.407923    2.493038   20.028552    ( 0.0000,  0.0000,  0.0000)
 125 H     10.627767    4.716834   19.630865    ( 0.0000,  0.0000,  0.0000)
 126 H     11.923980    4.642612   18.622665    ( 0.0000,  0.0000,  0.0000)
 127 H      8.614844    3.875144   19.668650    ( 0.0000,  0.0000,  0.0000)
 128 H     12.416497    1.569699   20.286594    ( 0.0000,  0.0000,  0.0000)
 129 H     12.361755    3.155882   20.327556    ( 0.0000,  0.0000,  0.0000)
 130 H      8.637749    5.517202   19.688993    ( 0.0000,  0.0000,  0.0000)
 131 H     15.061778    6.882789   18.593966    ( 0.0000,  0.0000,  0.0000)
 132 H     13.765281    6.728763   20.187505    ( 0.0000,  0.0000,  0.0000)
 133 H     10.743334    8.960085   19.649913    ( 0.0000,  0.0000,  0.0000)
 134 H     11.951738    8.978849   18.603952    ( 0.0000,  0.0000,  0.0000)
 135 H      8.540829    8.292136   19.703711    ( 0.0000,  0.0000,  0.0000)
 136 H      9.027746    9.328206   18.616443    ( 0.0000,  0.0000,  0.0000)
 137 H     12.271742    5.830647   20.076101    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345522    7.600192   20.134765    ( 0.0000,  0.0000,  0.0000)
 139 O     15.335920    2.555429   19.595667    ( 0.0000,  0.0000,  0.0000)
 140 O     11.711121    4.703122   19.594725    ( 0.0000,  0.0000,  0.0000)
 141 O      9.146887    0.214054   19.584304    ( 0.0000,  0.0000,  0.0000)
 142 O     12.882757    2.372511   20.652919    ( 0.0000,  0.0000,  0.0000)
 143 O     15.219119    6.841837   19.582437    ( 0.0000,  0.0000,  0.0000)
 144 O     11.773500    8.943145   19.586234    ( 0.0000,  0.0000,  0.0000)
 145 O      9.219964    4.704703   19.577027    ( 0.0000,  0.0000,  0.0000)
 146 O     12.780658    6.726381   20.503369    ( 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  18:43:05  -2.79   +inf  -537.454440    4             
iter:   2  18:44:03  -3.45  -2.63  -537.343388    3             
iter:   3  18:45:00  -4.22  -2.74  -537.241948    3             
iter:   4  18:45:57  -4.37  -3.04  -537.216348    3             
iter:   5  18:46:54  -4.47  -3.21  -537.204637    3             
iter:   6  18:47:51  -4.77  -3.27  -537.201303    3             
iter:   7  18:48:48  -5.35  -3.38  -537.198936    3             
iter:   8  18:49:45  -4.95  -3.55  -537.198351    2             
iter:   9  18:50:42  -5.73  -3.80  -537.198536    2             
iter:  10  18:51:39  -5.87  -3.75  -537.197371    2             
iter:  11  18:52:36  -6.26  -4.01  -537.197234    2             
iter:  12  18:53:33  -6.06  -4.11  -537.197142    3             
iter:  13  18:54:30  -6.73  -4.07  -537.197129    2             
iter:  14  18:55:28  -6.41  -4.30  -537.197303    2             
iter:  15  18:56:25  -7.06  -4.36  -537.197166    2             
iter:  16  18:57:22  -7.35  -4.64  -537.197133    2             
iter:  17  18:58:19  -7.52  -4.76  -537.197159    2             

Converged after 17 iterations.

Dipole moment: (83.722607, -37.721529, -0.729333) |e|*Ang

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

Kinetic:       -1207.927102
Potential:     +905.258273
External:        +0.000000
XC:            -255.886625
Entropy (-ST):   -1.054815
Local:          +21.885704
--------------------------
Free energy:   -537.724566
Extrapolated:  -537.197159

Fermi level: -2.63510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77417    0.40035
  0   592     -2.68649    0.31286
  0   593     -2.64286    0.25969
  0   594     -2.59053    0.19519

  1   591     -2.76649    0.39408
  1   592     -2.71340    0.34316
  1   593     -2.69528    0.32303
  1   594     -2.63664    0.25192


No gap

Forces in eV/Ang:
  0 Cu   -0.00056    0.00021    0.03578
  1 Cu   -0.00468   -0.00073    0.04720
  2 Cu    0.00099   -0.00829    0.04085
  3 Cu    0.00726   -0.00165    0.02584
  4 Cu   -0.01615   -0.02174   -0.13454
  5 Cu   -0.00769    0.03142    0.02757
  6 Cu    0.03149   -0.00867   -0.03270
  7 Cu   -0.00757    0.00956   -0.09156
  8 Cu    0.00325    0.00124    0.00227
  9 Cu    0.00415    0.00524    0.00863
 10 Cu   -0.00503   -0.00879    0.00778
 11 Cu   -0.00657    0.00249    0.00885
 12 Cu   -0.00197   -0.00183   -0.00353
 13 Cu    0.00146    0.00667    0.01162
 14 Cu    0.00412    0.00239    0.00937
 15 Cu    0.00248    0.00144    0.00873
 16 Cu   -0.00049    0.00543    0.04747
 17 Cu    0.00904    0.00021    0.03584
 18 Cu    0.00766    0.00209    0.03548
 19 Cu   -0.00490   -0.00341    0.03269
 20 Cu   -0.01033   -0.04314   -0.06004
 21 Cu    0.00039    0.02190   -0.12083
 22 Cu   -0.00363   -0.00651   -0.05354
 23 Cu    0.00742   -0.00010    0.02663
 24 Cu    0.00118   -0.00480    0.02667
 25 Cu   -0.00489    0.00859    0.01672
 26 Cu   -0.00440   -0.00482    0.01540
 27 Cu   -0.00657    0.00150   -0.00243
 28 Cu   -0.00292   -0.00117    0.00007
 29 Cu    0.00409   -0.00625    0.01982
 30 Cu    0.00585    0.00242    0.04502
 31 Cu    0.00332   -0.00487    0.04951
 32 Cu    0.01355    0.02029   -0.09060
 33 Cu   -0.00624   -0.02316   -0.10346
 34 Cu   -0.00554   -0.00107    0.00604
 35 Cu   -0.00751    0.00434    0.00813
 36 Cu   -0.00094    0.00552    0.00503
 37 Cu   -0.00023   -0.00120   -0.00577
 38 Cu   -0.00448    0.00887    0.03953
 39 Cu   -0.00372    0.00611    0.05090
 40 Cu   -0.01236   -0.00332   -0.12024
 41 Cu    0.00613   -0.00458   -0.10887
 42 Cu    0.00530    0.00334   -0.08673
 43 Cu    0.00225    0.00560    0.00857
 44 Cu    0.00450    0.00146    0.01317
 45 Cu   -0.00043   -0.00206    0.00850
 46 Cu    0.00298    0.00112    0.00778
 47 Cu    0.00055   -0.00302   -0.00008
 48 H    -0.01332   -0.01533    0.01611
 49 H     0.00730   -0.00006   -0.00095
 50 H     0.00579   -0.06575    0.00854
 51 H     0.05869   -0.00724   -0.04170
 52 H     0.02267    0.06370   -0.06612
 53 H     0.02052   -0.00301    0.00771
 54 H     0.02546   -0.00889   -0.00278
 55 H     0.06992    0.03553    0.00586
 56 H     0.05797    0.03564    0.02559
 57 H    -0.00247    0.01865   -0.01248
 58 H     0.01882    0.00283   -0.02683
 59 H     0.03492    0.01389   -0.08738
 60 H     0.11238    0.06550   -0.03379
 61 H     0.02813   -0.01624   -0.09856
 62 H    -0.01142   -0.03928   -0.01499
 63 H     0.02083    0.00035   -0.07565
 64 H     0.14633   -0.03144   -0.10295
 65 H     0.18033    0.05932   -0.05914
 66 O    -0.02622    0.12710   -0.04956
 67 O    -0.09094   -0.00843    0.14840
 68 O    -0.03275    0.02959    0.10029
 69 O     0.07056    0.03470    0.04582
 70 O     0.08122   -0.04069    0.07777
 71 O    -0.11880   -0.07164    0.15130
 72 O    -0.03561    0.01689    0.00457
 73 O    -0.15850    0.06784   -0.00188
 74 Cu   -0.00038    0.00024    0.04045
 75 Cu   -0.00542   -0.00305    0.04677
 76 Cu   -0.00068   -0.00446    0.03929
 77 Cu    0.00220   -0.00607    0.02421
 78 Cu   -0.04474   -0.00860   -0.09172
 79 Cu   -0.01583    0.03385    0.03352
 80 Cu    0.00268   -0.02654   -0.08476
 81 Cu   -0.01519    0.00140   -0.09439
 82 Cu   -0.00089   -0.00240   -0.00623
 83 Cu    0.00307    0.00053   -0.00466
 84 Cu    0.00046    0.00020    0.00908
 85 Cu   -0.00057    0.00090    0.00819
 86 Cu   -0.00099   -0.00403    0.00013
 87 Cu    0.00209    0.00250   -0.00157
 88 Cu   -0.00468    0.00261   -0.00935
 89 Cu   -0.00047   -0.00018   -0.00531
 90 Cu   -0.00016    0.00453    0.04832
 91 Cu    0.01062   -0.00020    0.03831
 92 Cu    0.00530    0.00496    0.03785
 93 Cu   -0.00588   -0.00050    0.03535
 94 Cu   -0.01401   -0.04339   -0.06154
 95 Cu   -0.00437    0.02095   -0.11009
 96 Cu   -0.02238    0.00171   -0.10437
 97 Cu    0.00289    0.00019    0.00331
 98 Cu    0.00063    0.00200    0.01468
 99 Cu    0.00377    0.00073    0.01125
100 Cu    0.00431   -0.00166    0.00791
101 Cu    0.00160    0.00670    0.00093
102 Cu    0.00440   -0.00236    0.00078
103 Cu   -0.00384   -0.00095    0.00184
104 Cu   -0.00042    0.00092    0.04210
105 Cu    0.00070    0.00002    0.05154
106 Cu    0.00690    0.01491   -0.09976
107 Cu   -0.00052   -0.00953   -0.04300
108 Cu    0.00556   -0.00125    0.00716
109 Cu    0.00280    0.00507    0.00643
110 Cu   -0.00343   -0.00003    0.01089
111 Cu   -0.00257    0.00220    0.00180
112 Cu   -0.00363    0.00789    0.03999
113 Cu   -0.00295    0.00523    0.05029
114 Cu   -0.00961   -0.03381   -0.08589
115 Cu    0.00511   -0.01036   -0.09571
116 Cu   -0.00187   -0.00383   -0.03589
117 Cu   -0.00635    0.00426    0.00679
118 Cu   -0.00239    0.00415    0.01472
119 Cu   -0.00350   -0.00142   -0.00667
120 Cu   -0.00086   -0.00301   -0.00554
121 Cu    0.00126   -0.00042   -0.01187
122 H     0.06730   -0.09617    0.05020
123 H     0.00699   -0.00092    0.00346
124 H    -0.00784   -0.02651    0.01586
125 H    -0.10273   -0.00714    0.00685
126 H     0.00524    0.01048    0.01182
127 H     0.03840   -0.01923   -0.01849
128 H     0.00461   -0.00352   -0.00528
129 H    -0.03187    0.04217   -0.02294
130 H     0.02896    0.02668   -0.00401
131 H     0.00106   -0.00526   -0.00498
132 H     0.00739    0.04024    0.01047
133 H    -0.03612   -0.00584   -0.00907
134 H     0.00219    0.00893    0.02406
135 H     0.06912   -0.00209   -0.02454
136 H     0.00633   -0.00403    0.00867
137 H     0.02563    0.02505    0.01645
138 H     0.02767   -0.02172    0.01848
139 O    -0.04202    0.02580   -0.00311
140 O     0.07818   -0.00664   -0.05463
141 O     0.01256    0.02439   -0.01667
142 O     0.04535   -0.04367    0.00902
143 O     0.01472   -0.01663    0.01744
144 O     0.04431    0.00161   -0.04262
145 O    -0.04549   -0.02444   -0.05137
146 O    -0.01972   -0.00520    0.00665

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|    H  HO       H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |     H     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     1.136982    1.484444   14.202670    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441875    3.692492   14.169150    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742129    1.485796   14.194966    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011955    3.699927   14.168542    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278095    4.445431   16.309260    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992126    2.208478   16.315484    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694892    4.447279   16.236127    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429607    2.206231   16.266319    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728207    5.931944   14.179109    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015313    8.155947   14.175494    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294567    5.908103   14.194522    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582196    8.156247   14.168578    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576774    6.661363   16.236077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289477    8.863776   16.267300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001383    6.662724   16.272059    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303955    1.475679   14.191308    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590432    3.699065   14.203077    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163050    4.446675   16.226968    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579746    2.207697   16.385261    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156139    5.928337   14.170261    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439906    8.151166   14.167811    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717331    8.887715   16.242699    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431595    6.672110   16.270802    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144267    8.881662   16.242457    ( 0.0000,  0.0000,  0.0000)
  48 H      0.391176    1.714026   19.840068    ( 0.0000,  0.0000,  0.0000)
  49 H      6.239386    2.977435   17.214770    ( 0.0000,  0.0000,  0.0000)
  50 H      6.776143    2.520204   19.993129    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029219    4.629217   19.711649    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201507    4.562133   18.650090    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736430    3.793309   19.689920    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374913    4.709892   18.558567    ( 0.0000,  0.0000,  0.0000)
  55 H      4.809309    1.578127   20.304330    ( 0.0000,  0.0000,  0.0000)
  56 H      4.758655    3.152888   20.342786    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369582    5.982984   19.689474    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362945    6.950186   18.635349    ( 0.0000,  0.0000,  0.0000)
  59 H      6.704414    6.901288   20.086875    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039379    9.030575   19.662442    ( 0.0000,  0.0000,  0.0000)
  61 H      4.240028    9.043763   18.634406    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800925    8.258138   19.749105    ( 0.0000,  0.0000,  0.0000)
  63 H      1.232608    9.218689   18.588785    ( 0.0000,  0.0000,  0.0000)
  64 H      4.817530    6.011394   20.389241    ( 0.0000,  0.0000,  0.0000)
  65 H      4.790352    7.599671   20.406652    ( 0.0000,  0.0000,  0.0000)
  66 O      7.707706    2.569879   19.557335    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042520    4.642119   19.624473    ( 0.0000,  0.0000,  0.0000)
  68 O      1.325579    0.208266   19.582193    ( 0.0000,  0.0000,  0.0000)
  69 O      5.305666    2.373656   20.650059    ( 0.0000,  0.0000,  0.0000)
  70 O      7.646830    6.958105   19.590854    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049556    9.065262   19.611932    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306119    4.674114   19.552861    ( 0.0000,  0.0000,  0.0000)
  73 O      5.338788    6.814149   20.698128    ( 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     8.848598    1.487433   14.209557    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148306    3.697505   14.191339    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450024    1.484324   14.194174    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721402    3.697402   14.167791    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997005    4.444996   16.315414    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704359    2.205600   16.317702    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423273    4.449105   16.235813    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146100    2.203552   16.271662    ( 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    11.442510    5.932341   14.183379    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725083    8.153019   14.178154    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004659    5.908042   14.197307    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288788    8.153846   14.170167    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291593    6.655306   16.249196    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002925    8.859124   16.273595    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721498    6.661927   16.284169    ( 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    14.008994    1.469761   14.189229    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289515    3.694235   14.179726    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882591    4.453315   16.301768    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290343    2.205792   16.358708    ( 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     8.872896    5.920313   14.190192    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152112    8.152041   14.168420    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435569    8.888737   16.248421    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155105    6.681344   16.269499    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858249    8.884842   16.245942    ( 0.0000,  0.0000,  0.0000)
 122 H      8.179407    1.749222   19.880870    ( 0.0000,  0.0000,  0.0000)
 123 H     13.960617    2.968981   17.207057    ( 0.0000,  0.0000,  0.0000)
 124 H     14.401818    2.490808   20.031215    ( 0.0000,  0.0000,  0.0000)
 125 H     10.616947    4.720196   19.628629    ( 0.0000,  0.0000,  0.0000)
 126 H     11.928745    4.646185   18.620903    ( 0.0000,  0.0000,  0.0000)
 127 H      8.623113    3.871465   19.668109    ( 0.0000,  0.0000,  0.0000)
 128 H     12.412680    1.568958   20.285439    ( 0.0000,  0.0000,  0.0000)
 129 H     12.360220    3.158908   20.327991    ( 0.0000,  0.0000,  0.0000)
 130 H      8.649939    5.520353   19.684670    ( 0.0000,  0.0000,  0.0000)
 131 H     15.060749    6.880382   18.597258    ( 0.0000,  0.0000,  0.0000)
 132 H     13.761844    6.730970   20.192102    ( 0.0000,  0.0000,  0.0000)
 133 H     10.739998    8.963336   19.648209    ( 0.0000,  0.0000,  0.0000)
 134 H     11.953238    8.982055   18.606868    ( 0.0000,  0.0000,  0.0000)
 135 H      8.550503    8.293192   19.702387    ( 0.0000,  0.0000,  0.0000)
 136 H      9.029127    9.333985   18.619610    ( 0.0000,  0.0000,  0.0000)
 137 H     12.273188    5.828931   20.078677    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348734    7.592376   20.138379    ( 0.0000,  0.0000,  0.0000)
 139 O     15.326800    2.556329   19.596233    ( 0.0000,  0.0000,  0.0000)
 140 O     11.716155    4.709250   19.589892    ( 0.0000,  0.0000,  0.0000)
 141 O      9.155354    0.220748   19.577767    ( 0.0000,  0.0000,  0.0000)
 142 O     12.882012    2.372341   20.656015    ( 0.0000,  0.0000,  0.0000)
 143 O     15.219464    6.837514   19.583217    ( 0.0000,  0.0000,  0.0000)
 144 O     11.776913    8.946819   19.583483    ( 0.0000,  0.0000,  0.0000)
 145 O      9.229146    4.705608   19.576150    ( 0.0000,  0.0000,  0.0000)
 146 O     12.776656    6.722404   20.503650    ( 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  18:59:54  -3.50   +inf  -537.235687    3             
iter:   2  19:00:51  -4.46  -3.08  -537.224969    3             
iter:   3  19:01:48  -5.09  -3.18  -537.216439    3             
iter:   4  19:02:45  -4.66  -3.32  -537.209190    3             
iter:   5  19:03:42  -5.13  -3.45  -537.207327    3             
iter:   6  19:04:39  -5.53  -3.57  -537.206224    3             
iter:   7  19:05:36  -5.81  -3.74  -537.205647    2             
iter:   8  19:06:33  -5.85  -3.88  -537.205286    3             
iter:   9  19:07:30  -6.43  -4.09  -537.205248    2             
iter:  10  19:08:27  -6.80  -4.14  -537.205265    2             
iter:  11  19:09:24  -7.16  -4.35  -537.205232    2             
iter:  12  19:10:21  -6.40  -4.34  -537.205397    2             
iter:  13  19:11:18  -7.97  -4.51  -537.205348    2             

Converged after 13 iterations.

Dipole moment: (84.525729, -38.491519, -0.717499) |e|*Ang

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

Kinetic:       -1209.016404
Potential:     +906.093692
External:        +0.000000
XC:            -255.654929
Entropy (-ST):   -1.054819
Local:          +21.899703
--------------------------
Free energy:   -537.732757
Extrapolated:  -537.205348

Fermi level: -2.63008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.76928    0.40045
  0   592     -2.68125    0.31260
  0   593     -2.63788    0.25975
  0   594     -2.58545    0.19512

  1   591     -2.76151    0.39412
  1   592     -2.70811    0.34287
  1   593     -2.69061    0.32343
  1   594     -2.63173    0.25206


No gap

Forces in eV/Ang:
  0 Cu   -0.00170    0.00130    0.03699
  1 Cu   -0.00484   -0.00008    0.04922
  2 Cu    0.00051   -0.00734    0.04125
  3 Cu    0.00638   -0.00144    0.02663
  4 Cu   -0.01635   -0.02240   -0.13197
  5 Cu   -0.00820    0.03223    0.02815
  6 Cu    0.03137   -0.00857   -0.03179
  7 Cu   -0.00773    0.00915   -0.08703
  8 Cu    0.00184    0.00220    0.00273
  9 Cu    0.00349    0.00350    0.00961
 10 Cu   -0.00158   -0.00477    0.00800
 11 Cu   -0.00570    0.00147    0.00864
 12 Cu   -0.00385    0.00592    0.00380
 13 Cu   -0.00248    0.00423    0.01155
 14 Cu    0.00268    0.00338    0.01411
 15 Cu    0.00396    0.00479    0.00775
 16 Cu   -0.00023    0.00407    0.04946
 17 Cu    0.00937   -0.00042    0.03765
 18 Cu    0.00712    0.00079    0.03675
 19 Cu   -0.00520   -0.00397    0.03425
 20 Cu   -0.01035   -0.04164   -0.05614
 21 Cu    0.00023    0.02062   -0.11790
 22 Cu   -0.00340   -0.00720   -0.05207
 23 Cu    0.00408    0.00140    0.02451
 24 Cu   -0.00137   -0.00267    0.02192
 25 Cu   -0.00537    0.00500    0.01844
 26 Cu   -0.00463   -0.00230    0.01160
 27 Cu   -0.00894    0.00078    0.01396
 28 Cu   -0.00140   -0.00413    0.00135
 29 Cu    0.00074   -0.00827    0.01208
 30 Cu    0.00603    0.00370    0.04680
 31 Cu    0.00357   -0.00412    0.05174
 32 Cu    0.01323    0.02119   -0.08887
 33 Cu   -0.00577   -0.02244   -0.10172
 34 Cu   -0.00278   -0.00170    0.00467
 35 Cu   -0.00634    0.00173    0.00481
 36 Cu    0.00217    0.00789    0.00659
 37 Cu    0.00214   -0.00177   -0.00313
 38 Cu   -0.00513    0.00793    0.04007
 39 Cu   -0.00482    0.00593    0.05170
 40 Cu   -0.01250   -0.00264   -0.11775
 41 Cu    0.00708   -0.00513   -0.10247
 42 Cu    0.00632    0.00344   -0.08225
 43 Cu    0.00311    0.00417    0.00790
 44 Cu    0.00328   -0.00191    0.01246
 45 Cu    0.00258   -0.00218    0.01358
 46 Cu    0.00316   -0.00310    0.01099
 47 Cu    0.00211   -0.00220    0.00863
 48 H    -0.07148    0.09060   -0.02606
 49 H     0.00643    0.00075   -0.00132
 50 H     0.03088   -0.00177   -0.01309
 51 H     0.15741   -0.00780   -0.00524
 52 H     0.04978    0.05637   -0.11431
 53 H    -0.02498   -0.03635    0.00223
 54 H     0.01205   -0.01066   -0.09827
 55 H    -0.00122   -0.05806   -0.02050
 56 H     0.08435    0.01418    0.03393
 57 H     0.04556   -0.06805   -0.01003
 58 H     0.13127    0.00886    0.03666
 59 H     0.17150   -0.00584   -0.02194
 60 H    -0.00729    0.04585    0.02260
 61 H     0.00562   -0.00812    0.08394
 62 H     0.09312    0.13190   -0.03763
 63 H     0.03557   -0.01453    0.14149
 64 H     0.10351    0.04890   -0.10467
 65 H     0.06106    0.06075   -0.08773
 66 O     0.07587   -0.20939    0.11281
 67 O    -0.22094   -0.02510    0.17194
 68 O    -0.17590   -0.14154   -0.13941
 69 O     0.09072    0.12781    0.04924
 70 O    -0.16204   -0.01680   -0.04429
 71 O     0.07398   -0.07077   -0.09556
 72 O     0.04505    0.04141    0.10331
 73 O    -0.06747   -0.01552    0.02416
 74 Cu    0.00009    0.00131    0.04115
 75 Cu   -0.00507   -0.00250    0.04704
 76 Cu   -0.00058   -0.00318    0.04107
 77 Cu    0.00228   -0.00535    0.02554
 78 Cu   -0.04477   -0.00948   -0.09179
 79 Cu   -0.01594    0.03463    0.03583
 80 Cu    0.00380   -0.02662   -0.08330
 81 Cu   -0.01476    0.00137   -0.09097
 82 Cu   -0.00172   -0.00083   -0.00586
 83 Cu    0.00001    0.00015   -0.00518
 84 Cu   -0.00105    0.00053    0.00754
 85 Cu    0.00015    0.00105    0.00964
 86 Cu    0.00005   -0.00194   -0.00045
 87 Cu    0.00218    0.00247   -0.00553
 88 Cu   -0.00277    0.00382   -0.00563
 89 Cu   -0.00069   -0.00189   -0.00519
 90 Cu    0.00022    0.00397    0.04847
 91 Cu    0.01052   -0.00052    0.03855
 92 Cu    0.00563    0.00409    0.03844
 93 Cu   -0.00506   -0.00122    0.03556
 94 Cu   -0.01386   -0.04301   -0.05760
 95 Cu   -0.00293    0.02055   -0.10947
 96 Cu   -0.02245    0.00206   -0.10192
 97 Cu    0.00185    0.00069    0.00426
 98 Cu    0.00212    0.00387    0.00947
 99 Cu    0.00492    0.00032    0.00863
100 Cu    0.00412   -0.00105    0.00438
101 Cu    0.00145    0.00152    0.00382
102 Cu    0.00201   -0.00342    0.00111
103 Cu   -0.00133   -0.00128    0.00048
104 Cu    0.00045    0.00167    0.04223
105 Cu    0.00103    0.00025    0.05184
106 Cu    0.00744    0.01516   -0.09895
107 Cu   -0.00133   -0.00939   -0.04359
108 Cu    0.00400    0.00050    0.00530
109 Cu    0.00273    0.00209    0.00479
110 Cu   -0.00160    0.00093    0.00465
111 Cu   -0.00109    0.00385    0.00443
112 Cu   -0.00333    0.00670    0.04140
113 Cu   -0.00255    0.00445    0.05134
114 Cu   -0.00920   -0.03262   -0.08126
115 Cu    0.00466   -0.00859   -0.09151
116 Cu   -0.00295   -0.00413   -0.03518
117 Cu   -0.00592    0.00335    0.00116
118 Cu   -0.00085    0.00143    0.00671
119 Cu   -0.00424   -0.00036   -0.00925
120 Cu   -0.00035   -0.00111   -0.00150
121 Cu   -0.00168   -0.00365   -0.01539
122 H    -0.04478    0.16675   -0.07414
123 H     0.00561   -0.00011    0.00593
124 H    -0.07330   -0.01034    0.03839
125 H     0.07827   -0.01334   -0.01885
126 H     0.02836    0.01328   -0.08038
127 H     0.07785    0.05804   -0.02601
128 H     0.06766    0.08922    0.03943
129 H     0.04913   -0.05877    0.01915
130 H     0.00836    0.04290    0.00878
131 H    -0.00996   -0.00737   -0.08392
132 H     0.02106   -0.00005    0.01303
133 H     0.15638    0.00349   -0.03546
134 H     0.04625    0.01969   -0.19506
135 H     0.13614    0.08526   -0.04438
136 H    -0.02920    0.08012   -0.34129
137 H    -0.04236   -0.09026   -0.08034
138 H    -0.07441    0.11657   -0.04065
139 O     0.08631   -0.09540   -0.00145
140 O    -0.20469   -0.04971    0.09684
141 O    -0.02199   -0.18024    0.39440
142 O    -0.14140   -0.02126   -0.09522
143 O    -0.05658    0.10672    0.09636
144 O    -0.20224   -0.02705    0.22311
145 O    -0.06811   -0.14803   -0.03945
146 O     0.16522    0.01715    0.15270

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|    H  OHO      H HO   H OHO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |     H     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     1.137912    1.485350   14.203577    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443032    3.694647   14.172059    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740478    1.483555   14.198132    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009947    3.700295   14.170372    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277433    4.443922   16.306669    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992414    2.210399   16.319753    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695711    4.448747   16.242977    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429656    2.207246   16.269660    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731164    5.931907   14.186636    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016170    8.153672   14.183531    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293098    5.910272   14.197318    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581187    8.156082   14.171375    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575043    6.662468   16.235453    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288207    8.864828   16.270515    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003321    6.661218   16.285109    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301535    1.475920   14.192178    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588744    3.700892   14.203678    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162769    4.448643   16.229682    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579164    2.207293   16.381303    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157257    5.930393   14.172672    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441579    8.151725   14.171141    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717463    8.886980   16.248977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433325    6.672431   16.274694    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144999    8.881291   16.243956    ( 0.0000,  0.0000,  0.0000)
  48 H      0.375425    1.715059   19.841374    ( 0.0000,  0.0000,  0.0000)
  49 H      6.243069    2.977604   17.216013    ( 0.0000,  0.0000,  0.0000)
  50 H      6.786324    2.504909   19.992700    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031873    4.639001   19.703234    ( 0.0000,  0.0000,  0.0000)
  52 H      4.213553    4.592886   18.662513    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740375    3.794983   19.692866    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389576    4.704777   18.557051    ( 0.0000,  0.0000,  0.0000)
  55 H      4.846452    1.595218   20.308572    ( 0.0000,  0.0000,  0.0000)
  56 H      4.787728    3.170606   20.357577    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371686    5.979541   19.689392    ( 0.0000,  0.0000,  0.0000)
  58 H      7.380118    6.947905   18.653432    ( 0.0000,  0.0000,  0.0000)
  59 H      6.713103    6.912348   20.072574    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039266    9.054879   19.654646    ( 0.0000,  0.0000,  0.0000)
  61 H      4.247881    9.037784   18.651558    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798033    8.251070   19.745141    ( 0.0000,  0.0000,  0.0000)
  63 H      1.243123    9.216290   18.594578    ( 0.0000,  0.0000,  0.0000)
  64 H      4.857610    6.014708   20.353530    ( 0.0000,  0.0000,  0.0000)
  65 H      4.845299    7.630948   20.379098    ( 0.0000,  0.0000,  0.0000)
  66 O      7.725003    2.564438   19.553499    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031690    4.637938   19.644814    ( 0.0000,  0.0000,  0.0000)
  68 O      1.307869    0.205850   19.587532    ( 0.0000,  0.0000,  0.0000)
  69 O      5.340572    2.395232   20.666407    ( 0.0000,  0.0000,  0.0000)
  70 O      7.675848    6.950583   19.592350    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049394    9.064895   19.616699    ( 0.0000,  0.0000,  0.0000)
  72 O      1.299643    4.678381   19.555569    ( 0.0000,  0.0000,  0.0000)
  73 O      5.349101    6.821574   20.683817    ( 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     8.847791    1.487781   14.206579    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148286    3.697923   14.189480    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451465    1.484466   14.195677    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722230    3.697325   14.168097    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997302    4.445128   16.316992    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705090    2.206149   16.318696    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421255    4.449067   16.230679    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145454    2.204045   16.268531    ( 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    11.443493    5.933048   14.182719    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725214    8.152854   14.182278    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005031    5.908687   14.200530    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289902    8.153842   14.172190    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292515    6.657200   16.250517    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004171    8.858920   16.274858    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720578    6.661652   16.288000    ( 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    14.011015    1.469250   14.191025    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290566    3.696586   14.181330    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879660    4.452837   16.304838    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290530    2.206682   16.359277    ( 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     8.871683    5.920836   14.192483    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151306    8.153849   14.171607    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434859    8.888349   16.248980    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154021    6.680452   16.267710    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858576    8.886359   16.243700    ( 0.0000,  0.0000,  0.0000)
 122 H      8.195533    1.756668   19.884944    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963230    2.968644   17.207788    ( 0.0000,  0.0000,  0.0000)
 124 H     14.388776    2.483239   20.040405    ( 0.0000,  0.0000,  0.0000)
 125 H     10.596855    4.722201   19.624034    ( 0.0000,  0.0000,  0.0000)
 126 H     11.935075    4.650860   18.615033    ( 0.0000,  0.0000,  0.0000)
 127 H      8.642159    3.868456   19.662059    ( 0.0000,  0.0000,  0.0000)
 128 H     12.413639    1.569415   20.284140    ( 0.0000,  0.0000,  0.0000)
 129 H     12.363378    3.158721   20.326473    ( 0.0000,  0.0000,  0.0000)
 130 H      8.670379    5.524009   19.676333    ( 0.0000,  0.0000,  0.0000)
 131 H     15.059469    6.877858   18.598141    ( 0.0000,  0.0000,  0.0000)
 132 H     13.762870    6.742836   20.199268    ( 0.0000,  0.0000,  0.0000)
 133 H     10.739227    8.966682   19.641553    ( 0.0000,  0.0000,  0.0000)
 134 H     11.956990    8.987901   18.601310    ( 0.0000,  0.0000,  0.0000)
 135 H      8.579532    8.295640   19.698155    ( 0.0000,  0.0000,  0.0000)
 136 H      9.029475    9.343306   18.603803    ( 0.0000,  0.0000,  0.0000)
 137 H     12.280205    5.826887   20.081666    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351036    7.588579   20.140248    ( 0.0000,  0.0000,  0.0000)
 139 O     15.315993    2.553464   19.598884    ( 0.0000,  0.0000,  0.0000)
 140 O     11.709405    4.714325   19.579949    ( 0.0000,  0.0000,  0.0000)
 141 O      9.171578    0.224034   19.584677    ( 0.0000,  0.0000,  0.0000)
 142 O     12.876775    2.368073   20.654484    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216998    6.838185   19.589447    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771818    8.949773   19.588437    ( 0.0000,  0.0000,  0.0000)
 145 O      9.229190    4.690517   19.567795    ( 0.0000,  0.0000,  0.0000)
 146 O     12.782901    6.719470   20.515152    ( 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  19:12:54  -2.84   +inf  -537.292778    3             
iter:   2  19:13:51  -3.91  -2.81  -537.244859    3             
iter:   3  19:14:48  -4.56  -2.90  -537.219928    3             
iter:   4  19:15:45  -4.19  -3.03  -537.201796    3             
iter:   5  19:16:42  -4.55  -3.20  -537.188878    3             
iter:   6  19:17:39  -5.03  -3.37  -537.186610    3             
iter:   7  19:18:36  -5.33  -3.49  -537.185490    2             
iter:   8  19:19:34  -5.28  -3.64  -537.185417    3             
iter:   9  19:20:31  -5.82  -3.80  -537.184638    2             
iter:  10  19:21:28  -6.32  -3.88  -537.184527    2             
iter:  11  19:22:25  -6.04  -3.99  -537.184544    2             
iter:  12  19:23:22  -6.64  -4.16  -537.184442    2             
iter:  13  19:24:19  -6.56  -4.36  -537.184423    2             
iter:  14  19:25:16  -7.28  -4.49  -537.184407    2             
iter:  15  19:26:13  -7.52  -4.59  -537.184388    2             

Converged after 15 iterations.

Dipole moment: (85.333581, -39.014723, -0.734229) |e|*Ang

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

Kinetic:       -1208.935510
Potential:     +906.056122
External:        +0.000000
XC:            -255.670784
Entropy (-ST):   -1.055340
Local:          +21.893454
--------------------------
Free energy:   -537.712058
Extrapolated:  -537.184388

Fermi level: -2.63638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77539    0.40030
  0   592     -2.68737    0.31239
  0   593     -2.64408    0.25962
  0   594     -2.59142    0.19472

  1   591     -2.76797    0.39424
  1   592     -2.71325    0.34161
  1   593     -2.69751    0.32411
  1   594     -2.63886    0.25309


No gap

Forces in eV/Ang:
  0 Cu   -0.00032   -0.00024    0.03927
  1 Cu   -0.00465   -0.00069    0.05035
  2 Cu    0.00125   -0.00836    0.04375
  3 Cu    0.00746   -0.00139    0.02878
  4 Cu   -0.01848   -0.02548   -0.12090
  5 Cu   -0.00699    0.02929    0.03584
  6 Cu    0.02742   -0.00863   -0.02829
  7 Cu   -0.01175    0.00110   -0.07195
  8 Cu    0.00179    0.00331   -0.00012
  9 Cu    0.00023   -0.00579    0.00324
 10 Cu    0.00744    0.00707    0.00059
 11 Cu   -0.00384   -0.00708    0.00024
 12 Cu   -0.00067    0.00944    0.01996
 13 Cu   -0.00735   -0.00977   -0.00565
 14 Cu   -0.00560   -0.00639    0.00505
 15 Cu    0.00367    0.00299   -0.00305
 16 Cu   -0.00075    0.00536    0.04915
 17 Cu    0.00899    0.00084    0.03789
 18 Cu    0.00772    0.00224    0.03809
 19 Cu   -0.00506   -0.00335    0.03558
 20 Cu   -0.01498   -0.03839   -0.04533
 21 Cu   -0.00322    0.02419   -0.10659
 22 Cu   -0.00476   -0.00274   -0.04799
 23 Cu   -0.01011    0.00569   -0.00933
 24 Cu   -0.00997    0.00868   -0.01512
 25 Cu   -0.00411   -0.00550    0.00086
 26 Cu   -0.00324    0.00724   -0.00829
 27 Cu    0.00146    0.00107    0.02767
 28 Cu    0.00516   -0.00103    0.00014
 29 Cu   -0.00619    0.00182   -0.01093
 30 Cu    0.00600    0.00213    0.04718
 31 Cu    0.00322   -0.00508    0.05067
 32 Cu    0.00839    0.01666   -0.08772
 33 Cu   -0.00295   -0.02038   -0.09207
 34 Cu    0.00117   -0.00379    0.00282
 35 Cu   -0.00091   -0.00769   -0.00435
 36 Cu    0.00726    0.00097    0.00020
 37 Cu    0.00828   -0.00461    0.00707
 38 Cu   -0.00432    0.00911    0.04249
 39 Cu   -0.00323    0.00584    0.05406
 40 Cu   -0.00929   -0.00038   -0.10858
 41 Cu    0.01106   -0.00642   -0.08053
 42 Cu    0.01158    0.00763   -0.06583
 43 Cu    0.00641   -0.00180   -0.00366
 44 Cu    0.00082   -0.00628   -0.00619
 45 Cu    0.00325    0.00765    0.00446
 46 Cu   -0.00162   -0.00172    0.01062
 47 Cu    0.00335    0.00874    0.00651
 48 H     0.04703   -0.09894    0.01374
 49 H     0.00399    0.00175   -0.00394
 50 H     0.22061    0.10945   -0.09406
 51 H    -0.38491   -0.01152    0.13045
 52 H    -0.01629    0.04050    0.24917
 53 H    -0.09232   -0.05304   -0.00263
 54 H    -0.05050   -0.01659    0.11233
 55 H     0.09921    0.15524    0.10710
 56 H     0.08109    0.00989    0.03414
 57 H    -0.04078    0.02228    0.00401
 58 H     0.10164    0.00281   -0.54409
 59 H     0.37760   -0.08256    0.12753
 60 H    -0.04331   -0.02305    0.10867
 61 H     0.10136   -0.00451   -0.35733
 62 H    -0.01558   -0.01997   -0.01176
 63 H    -0.02386   -0.01631    0.06292
 64 H    -0.20792    0.04644   -0.14342
 65 H    -0.20702   -0.09694   -0.10395
 66 O    -0.35177    0.00089    0.12055
 67 O     0.50854    0.04053   -0.35723
 68 O     0.13396    0.06860   -0.10949
 69 O    -0.18125   -0.22064   -0.15836
 70 O    -0.38741    0.02624    0.43899
 71 O     0.07466    0.07941    0.28415
 72 O     0.15694    0.04382   -0.13425
 73 O     0.41675    0.14586    0.06164
 74 Cu   -0.00053    0.00015    0.04215
 75 Cu   -0.00577   -0.00338    0.04825
 76 Cu   -0.00058   -0.00456    0.04054
 77 Cu    0.00226   -0.00641    0.02543
 78 Cu   -0.04192   -0.01091   -0.09207
 79 Cu   -0.01226    0.03185    0.03667
 80 Cu    0.00643   -0.02736   -0.07612
 81 Cu   -0.01293   -0.00135   -0.08193
 82 Cu   -0.00283    0.00136    0.00302
 83 Cu   -0.00789    0.00033   -0.00191
 84 Cu   -0.00401   -0.00010   -0.00077
 85 Cu    0.00264    0.00076    0.00515
 86 Cu   -0.00568   -0.00059   -0.00542
 87 Cu   -0.00136   -0.00122   -0.00285
 88 Cu    0.00317    0.00180    0.01604
 89 Cu    0.00080   -0.00360    0.00541
 90 Cu   -0.00019    0.00488    0.05034
 91 Cu    0.01056   -0.00054    0.04075
 92 Cu    0.00541    0.00509    0.03932
 93 Cu   -0.00626   -0.00056    0.03690
 94 Cu   -0.01521   -0.04180   -0.04620
 95 Cu    0.00011    0.02220   -0.10585
 96 Cu   -0.02122    0.00552   -0.09296
 97 Cu   -0.00268    0.00566    0.00343
 98 Cu    0.00314    0.00520   -0.01018
 99 Cu    0.00421    0.00057   -0.00298
100 Cu    0.00256    0.00343   -0.00950
101 Cu   -0.00510   -0.00492    0.00412
102 Cu   -0.00748    0.00174    0.00456
103 Cu   -0.00022   -0.00071   -0.01318
104 Cu   -0.00098    0.00096    0.04466
105 Cu    0.00082    0.00016    0.05416
106 Cu    0.00870    0.01381   -0.09329
107 Cu   -0.00364   -0.00628   -0.04830
108 Cu   -0.00119    0.00475   -0.00429
109 Cu    0.00423   -0.00695   -0.00292
110 Cu    0.01096    0.00014   -0.00686
111 Cu    0.00411   -0.00014    0.00626
112 Cu   -0.00360    0.00792    0.04074
113 Cu   -0.00271    0.00574    0.05171
114 Cu   -0.00855   -0.03089   -0.07303
115 Cu    0.00491   -0.00420   -0.08360
116 Cu   -0.00467    0.00040   -0.03451
117 Cu    0.00104    0.00201   -0.01465
118 Cu    0.00528   -0.00750   -0.01689
119 Cu    0.00241    0.00498    0.00131
120 Cu    0.00189    0.00426    0.00411
121 Cu   -0.00565   -0.00451    0.00129
122 H     0.13386   -0.10667    0.01414
123 H    -0.00137    0.00030    0.00730
124 H     0.04290    0.03439   -0.03869
125 H     0.19098   -0.06930   -0.09799
126 H    -0.01472    0.01608   -0.09268
127 H    -0.36212   -0.39977    0.05268
128 H    -0.08858   -0.11944   -0.06590
129 H     0.00020   -0.03527   -0.01209
130 H    -0.04081   -0.13257    0.01471
131 H     0.00219    0.00351    0.11033
132 H     0.14867   -0.07949   -0.00716
133 H    -0.01593    0.00071    0.00563
134 H    -0.03380   -0.00169    0.27413
135 H     0.01796   -0.07403    0.03059
136 H     0.12500   -0.10285    0.59204
137 H    -0.04476   -0.10406   -0.09144
138 H    -0.06350    0.02499    0.04443
139 O    -0.16012    0.07045    0.00264
140 O    -0.20153   -0.01463    0.25082
141 O    -0.07541    0.16125   -0.64233
142 O     0.04578    0.20410    0.06427
143 O     0.02458   -0.00925   -0.15438
144 O     0.18241   -0.03919   -0.31158
145 O     0.46728    0.60006   -0.06227
146 O    -0.04420    0.18885    0.17465

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|    H  OO       H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO  H  Ou    Cu    Cu|  
 |  H |     H     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     1.137327    1.484780   14.203006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442304    3.693291   14.170229    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741517    1.484965   14.196140    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011210    3.700063   14.169221    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277850    4.444871   16.308299    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992233    2.209190   16.317067    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695195    4.447823   16.238667    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429625    2.206607   16.267558    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729303    5.931930   14.181900    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015631    8.155103   14.178474    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294022    5.908907   14.195559    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581822    8.156186   14.169615    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576133    6.661773   16.235846    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289006    8.864166   16.268492    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002101    6.662166   16.276897    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303058    1.475769   14.191631    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589806    3.699742   14.203300    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162946    4.447405   16.227974    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579530    2.207547   16.383793    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156554    5.929099   14.171155    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440526    8.151373   14.169046    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717380    8.887443   16.245026    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432237    6.672229   16.272245    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144538    8.881524   16.243013    ( 0.0000,  0.0000,  0.0000)
  48 H      0.385335    1.714409   19.840552    ( 0.0000,  0.0000,  0.0000)
  49 H      6.240752    2.977498   17.215230    ( 0.0000,  0.0000,  0.0000)
  50 H      6.779918    2.514533   19.992970    ( 0.0000,  0.0000,  0.0000)
  51 H      3.030203    4.632845   19.708529    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205974    4.573536   18.654696    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737893    3.793930   19.691013    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380350    4.707996   18.558005    ( 0.0000,  0.0000,  0.0000)
  55 H      4.823081    1.584464   20.305903    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769435    3.159458   20.348270    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370362    5.981708   19.689443    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369313    6.949340   18.642054    ( 0.0000,  0.0000,  0.0000)
  59 H      6.707636    6.905389   20.081572    ( 0.0000,  0.0000,  0.0000)
  60 H      3.039337    9.039587   19.659552    ( 0.0000,  0.0000,  0.0000)
  61 H      4.242940    9.041546   18.640766    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799853    8.255517   19.747635    ( 0.0000,  0.0000,  0.0000)
  63 H      1.236507    9.217799   18.590933    ( 0.0000,  0.0000,  0.0000)
  64 H      4.832391    6.012623   20.376000    ( 0.0000,  0.0000,  0.0000)
  65 H      4.810726    7.611268   20.396435    ( 0.0000,  0.0000,  0.0000)
  66 O      7.714120    2.567862   19.555913    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038505    4.640569   19.632015    ( 0.0000,  0.0000,  0.0000)
  68 O      1.319012    0.207370   19.584172    ( 0.0000,  0.0000,  0.0000)
  69 O      5.318609    2.381656   20.656121    ( 0.0000,  0.0000,  0.0000)
  70 O      7.657590    6.955316   19.591409    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049496    9.065126   19.613699    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303718    4.675696   19.553865    ( 0.0000,  0.0000,  0.0000)
  73 O      5.342612    6.816903   20.692822    ( 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     8.848299    1.487562   14.208452    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148298    3.697660   14.190650    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450558    1.484377   14.194731    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721709    3.697373   14.167904    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997115    4.445045   16.315999    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704630    2.205804   16.318071    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422525    4.449091   16.233909    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145861    2.203735   16.270501    ( 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    11.442874    5.932603   14.183134    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725132    8.152958   14.179683    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004797    5.908281   14.198502    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289201    8.153845   14.170917    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291935    6.656008   16.249686    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003387    8.859049   16.274063    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721157    6.661825   16.285589    ( 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    14.009744    1.469571   14.189895    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289905    3.695107   14.180321    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881504    4.453138   16.302906    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290413    2.206122   16.358919    ( 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     8.872446    5.920507   14.191042    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151813    8.152712   14.169602    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435306    8.888593   16.248628    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154703    6.681013   16.268836    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858370    8.885404   16.245111    ( 0.0000,  0.0000,  0.0000)
 122 H      8.185386    1.751983   19.882380    ( 0.0000,  0.0000,  0.0000)
 123 H     13.961586    2.968856   17.207328    ( 0.0000,  0.0000,  0.0000)
 124 H     14.396982    2.488002   20.034622    ( 0.0000,  0.0000,  0.0000)
 125 H     10.609497    4.720940   19.626926    ( 0.0000,  0.0000,  0.0000)
 126 H     11.931092    4.647918   18.618726    ( 0.0000,  0.0000,  0.0000)
 127 H      8.630175    3.870349   19.665866    ( 0.0000,  0.0000,  0.0000)
 128 H     12.413036    1.569128   20.284958    ( 0.0000,  0.0000,  0.0000)
 129 H     12.361391    3.158839   20.327428    ( 0.0000,  0.0000,  0.0000)
 130 H      8.657518    5.521708   19.681579    ( 0.0000,  0.0000,  0.0000)
 131 H     15.060274    6.879447   18.597585    ( 0.0000,  0.0000,  0.0000)
 132 H     13.762225    6.735369   20.194759    ( 0.0000,  0.0000,  0.0000)
 133 H     10.739712    8.964577   19.645741    ( 0.0000,  0.0000,  0.0000)
 134 H     11.954629    8.984223   18.604807    ( 0.0000,  0.0000,  0.0000)
 135 H      8.561266    8.294100   19.700818    ( 0.0000,  0.0000,  0.0000)
 136 H      9.029256    9.337441   18.613749    ( 0.0000,  0.0000,  0.0000)
 137 H     12.275790    5.828173   20.079785    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349588    7.590968   20.139072    ( 0.0000,  0.0000,  0.0000)
 139 O     15.322793    2.555267   19.597216    ( 0.0000,  0.0000,  0.0000)
 140 O     11.713652    4.711132   19.586206    ( 0.0000,  0.0000,  0.0000)
 141 O      9.161370    0.221966   19.580329    ( 0.0000,  0.0000,  0.0000)
 142 O     12.880070    2.370758   20.655448    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218549    6.837763   19.585527    ( 0.0000,  0.0000,  0.0000)
 144 O     11.775024    8.947914   19.585320    ( 0.0000,  0.0000,  0.0000)
 145 O      9.229162    4.700013   19.573052    ( 0.0000,  0.0000,  0.0000)
 146 O     12.778971    6.721316   20.507915    ( 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  19:27:49  -3.25   +inf  -537.250303    3             
iter:   2  19:28:46  -4.45  -3.07  -537.238399    3             
iter:   3  19:29:43  -5.03  -3.16  -537.231757    3             
iter:   4  19:30:40  -4.46  -3.22  -537.223808    3             
iter:   5  19:31:37  -5.09  -3.42  -537.219361    3             
iter:   6  19:32:34  -5.34  -3.55  -537.218079    3             
iter:   7  19:33:31  -5.51  -3.71  -537.218091    2             
iter:   8  19:34:28  -5.80  -3.85  -537.217754    3             
iter:   9  19:35:25  -6.26  -4.00  -537.217531    2             
iter:  10  19:36:22  -6.54  -4.08  -537.217268    2             
iter:  11  19:37:19  -6.39  -4.22  -537.217282    2             
iter:  12  19:38:16  -7.04  -4.36  -537.217269    2             
iter:  13  19:39:13  -6.86  -4.49  -537.217225    2             
iter:  14  19:40:10  -7.41  -4.66  -537.217228    2             

Converged after 14 iterations.

Dipole moment: (84.835950, -38.699807, -0.720499) |e|*Ang

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

Kinetic:       -1208.241892
Potential:     +905.418099
External:        +0.000000
XC:            -255.744799
Entropy (-ST):   -1.055135
Local:          +21.878931
--------------------------
Free energy:   -537.744796
Extrapolated:  -537.217228

Fermi level: -2.63165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77066    0.40030
  0   592     -2.68280    0.31258
  0   593     -2.63939    0.25967
  0   594     -2.58688    0.19495

  1   591     -2.76310    0.39413
  1   592     -2.70927    0.34243
  1   593     -2.69241    0.32370
  1   594     -2.63370    0.25257


No gap

Forces in eV/Ang:
  0 Cu   -0.00056    0.00014    0.03639
  1 Cu   -0.00415   -0.00054    0.04777
  2 Cu    0.00023   -0.00805    0.04004
  3 Cu    0.00679   -0.00164    0.02619
  4 Cu   -0.01694   -0.02342   -0.12677
  5 Cu   -0.00689    0.03079    0.03180
  6 Cu    0.02946   -0.00924   -0.03053
  7 Cu   -0.00886    0.00548   -0.08012
  8 Cu    0.00206    0.00292    0.00265
  9 Cu    0.00145   -0.00085    0.00398
 10 Cu    0.00143   -0.00204    0.00325
 11 Cu   -0.00546   -0.00266    0.00234
 12 Cu   -0.00241    0.00785    0.01037
 13 Cu   -0.00619   -0.00027    0.00943
 14 Cu    0.00213   -0.00247    0.01120
 15 Cu    0.00506    0.00066    0.00505
 16 Cu    0.00036    0.00541    0.04668
 17 Cu    0.01003    0.00027    0.03467
 18 Cu    0.00786    0.00204    0.03586
 19 Cu   -0.00436   -0.00344    0.03299
 20 Cu   -0.01221   -0.03982   -0.05205
 21 Cu   -0.00176    0.02272   -0.11374
 22 Cu   -0.00371   -0.00452   -0.05141
 23 Cu   -0.00176    0.00479    0.00904
 24 Cu   -0.00556    0.00227    0.00676
 25 Cu   -0.00432    0.00222    0.01148
 26 Cu   -0.00472    0.00071    0.00096
 27 Cu   -0.00513   -0.00137    0.00923
 28 Cu    0.00048   -0.00367   -0.00132
 29 Cu   -0.00027   -0.00416   -0.00247
 30 Cu    0.00675    0.00215    0.04496
 31 Cu    0.00428   -0.00469    0.04802
 32 Cu    0.01137    0.01843   -0.08854
 33 Cu   -0.00446   -0.02124   -0.09728
 34 Cu   -0.00271   -0.00334    0.00104
 35 Cu   -0.00279   -0.00109    0.00259
 36 Cu    0.00410    0.00396    0.00285
 37 Cu    0.00334   -0.00277    0.00137
 38 Cu   -0.00521    0.00872    0.03944
 39 Cu   -0.00393    0.00617    0.05113
 40 Cu   -0.01106   -0.00237   -0.11413
 41 Cu    0.00911   -0.00570   -0.09342
 42 Cu    0.00872    0.00537   -0.07511
 43 Cu    0.00463    0.00227    0.00124
 44 Cu    0.00380   -0.00306    0.00563
 45 Cu    0.00041    0.00231    0.00214
 46 Cu    0.00152    0.00153    0.00835
 47 Cu    0.00455    0.00286    0.00331
 48 H    -0.02440    0.02166   -0.01105
 49 H     0.00487    0.00052   -0.00308
 50 H     0.09529    0.04155   -0.04331
 51 H    -0.04023   -0.01252    0.04899
 52 H     0.02608    0.04785    0.01104
 53 H    -0.05022   -0.04121   -0.00041
 54 H    -0.01362   -0.01222   -0.02177
 55 H     0.03014    0.01532    0.02541
 56 H     0.07821    0.01043    0.03069
 57 H     0.01281   -0.03402   -0.00493
 58 H     0.12134    0.00735   -0.17995
 59 H     0.23993   -0.03434    0.03743
 60 H    -0.02394    0.01626    0.05735
 61 H     0.03850   -0.00386   -0.08142
 62 H     0.05363    0.07710   -0.02654
 63 H     0.01195   -0.01389    0.10772
 64 H    -0.02439    0.04209   -0.11579
 65 H    -0.05453    0.00522   -0.09370
 66 O    -0.09099   -0.12931    0.11820
 67 O     0.05686    0.00648   -0.03262
 68 O    -0.04828   -0.05751   -0.11736
 69 O     0.00414   -0.01472   -0.04034
 70 O    -0.23531    0.00461    0.13294
 71 O     0.07280   -0.00198    0.05185
 72 O     0.08644    0.03637    0.01774
 73 O     0.14800    0.04839    0.03148
 74 Cu   -0.00052    0.00023    0.03875
 75 Cu   -0.00629   -0.00284    0.04437
 76 Cu    0.00010   -0.00468    0.03806
 77 Cu    0.00274   -0.00579    0.02170
 78 Cu   -0.04335   -0.01084   -0.09273
 79 Cu   -0.01405    0.03199    0.03562
 80 Cu    0.00447   -0.02691   -0.08072
 81 Cu   -0.01497   -0.00066   -0.08750
 82 Cu   -0.00136    0.00088   -0.00560
 83 Cu   -0.00248    0.00119   -0.00003
 84 Cu   -0.00098    0.00084    0.00363
 85 Cu    0.00091    0.00058    0.01089
 86 Cu   -0.00444   -0.00437   -0.00507
 87 Cu    0.00152    0.00380   -0.00995
 88 Cu   -0.00251    0.00217   -0.00431
 89 Cu    0.00110    0.00048   -0.00513
 90 Cu   -0.00126    0.00475    0.04642
 91 Cu    0.00946   -0.00032    0.03738
 92 Cu    0.00527    0.00500    0.03470
 93 Cu   -0.00651   -0.00095    0.03325
 94 Cu   -0.01545   -0.04250   -0.05336
 95 Cu   -0.00172    0.02235   -0.10883
 96 Cu   -0.02209    0.00377   -0.09833
 97 Cu   -0.00039    0.00239    0.00515
 98 Cu    0.00226    0.00449   -0.00012
 99 Cu    0.00357    0.00022    0.00341
100 Cu    0.00297    0.00128   -0.00139
101 Cu   -0.00013    0.00122    0.00387
102 Cu   -0.00004   -0.00022   -0.00128
103 Cu   -0.00239   -0.00263   -0.00735
104 Cu   -0.00124    0.00091    0.04078
105 Cu   -0.00003   -0.00006    0.05033
106 Cu    0.00708    0.01432   -0.09654
107 Cu   -0.00219   -0.00875   -0.04571
108 Cu    0.00168    0.00236    0.00279
109 Cu    0.00271   -0.00207    0.00188
110 Cu    0.00498    0.00291   -0.00732
111 Cu    0.00030    0.00133    0.00066
112 Cu   -0.00279    0.00794    0.03730
113 Cu   -0.00247    0.00504    0.04805
114 Cu   -0.00817   -0.03135   -0.07909
115 Cu    0.00447   -0.00621   -0.08901
116 Cu   -0.00348   -0.00078   -0.03612
117 Cu   -0.00196    0.00214   -0.00268
118 Cu    0.00239   -0.00304   -0.00591
119 Cu   -0.00074    0.00255   -0.00663
120 Cu   -0.00044   -0.00368   -0.00323
121 Cu   -0.00504   -0.00318   -0.00395
122 H     0.01718    0.06490   -0.04457
123 H     0.00279    0.00006    0.00526
124 H    -0.02761    0.00745    0.00907
125 H     0.11798   -0.03201   -0.04752
126 H     0.01203    0.01458   -0.08532
127 H    -0.08164   -0.10222    0.00192
128 H     0.01170    0.01278    0.00140
129 H     0.03236   -0.05029    0.00855
130 H    -0.01183   -0.01882    0.01246
131 H    -0.00488   -0.00352   -0.01243
132 H     0.06773   -0.03198    0.00407
133 H     0.09145    0.00106   -0.01961
134 H     0.01628    0.01036   -0.01726
135 H     0.08797    0.02563   -0.01557
136 H     0.02900    0.00658    0.02279
137 H    -0.04403   -0.09502   -0.08618
138 H    -0.06954    0.08176   -0.00938
139 O    -0.00637   -0.03813    0.00105
140 O    -0.17817   -0.02757    0.15567
141 O    -0.03352   -0.05179   -0.02175
142 O    -0.06373    0.06758   -0.03152
143 O    -0.02328    0.05863   -0.00043
144 O    -0.04867   -0.02587    0.00830
145 O     0.15442    0.12853   -0.04675
146 O     0.08127    0.08864    0.13812

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|    H  OO       H HO   H OHO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138000    1.485399   14.203760    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443014    3.694167   14.172095    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740944    1.483742   14.197995    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009807    3.700057   14.170522    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277451    4.445092   16.308462    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991780    2.210001   16.320091    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695946    4.448250   16.243033    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430231    2.207073   16.269753    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730497    5.932351   14.186230    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015523    8.154393   14.182858    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293156    5.910182   14.198195    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580966    8.156197   14.171366    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575027    6.662156   16.236684    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288662    8.864168   16.270116    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003132    6.661211   16.282404    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301689    1.475375   14.192241    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588561    3.700360   14.203109    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163297    4.448602   16.229573    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579422    2.207339   16.381872    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157456    5.930193   14.172505    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441688    8.151384   14.171304    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717573    8.887370   16.248296    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433240    6.672604   16.274788    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145375    8.881638   16.244077    ( 0.0000,  0.0000,  0.0000)
  48 H      0.376807    1.714904   19.840925    ( 0.0000,  0.0000,  0.0000)
  49 H      6.242797    2.977496   17.215566    ( 0.0000,  0.0000,  0.0000)
  50 H      6.795233    2.513197   19.989248    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029118    4.638084   19.709885    ( 0.0000,  0.0000,  0.0000)
  52 H      4.214181    4.592353   18.663851    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736427    3.791038   19.692247    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385997    4.704578   18.556700    ( 0.0000,  0.0000,  0.0000)
  55 H      4.842881    1.594861   20.310444    ( 0.0000,  0.0000,  0.0000)
  56 H      4.788647    3.169076   20.357372    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372639    5.976972   19.689096    ( 0.0000,  0.0000,  0.0000)
  58 H      7.386167    6.948215   18.639002    ( 0.0000,  0.0000,  0.0000)
  59 H      6.725991    6.906715   20.086233    ( 0.0000,  0.0000,  0.0000)
  60 H      3.042459    9.049766   19.661643    ( 0.0000,  0.0000,  0.0000)
  61 H      4.251199    9.038079   18.638988    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803174    8.257766   19.744211    ( 0.0000,  0.0000,  0.0000)
  63 H      1.241727    9.215699   18.600187    ( 0.0000,  0.0000,  0.0000)
  64 H      4.849444    6.022722   20.353580    ( 0.0000,  0.0000,  0.0000)
  65 H      4.832783    7.619752   20.380249    ( 0.0000,  0.0000,  0.0000)
  66 O      7.712550    2.560741   19.563291    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038635    4.640413   19.637059    ( 0.0000,  0.0000,  0.0000)
  68 O      1.309684    0.203467   19.578664    ( 0.0000,  0.0000,  0.0000)
  69 O      5.335085    2.388134   20.657955    ( 0.0000,  0.0000,  0.0000)
  70 O      7.665304    6.951024   19.591988    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049731    9.065385   19.625078    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308289    4.680066   19.555330    ( 0.0000,  0.0000,  0.0000)
  73 O      5.351851    6.826785   20.681611    ( 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     8.847965    1.487668   14.206903    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148441    3.697825   14.189363    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451044    1.484404   14.195935    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722130    3.697469   14.169301    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996615    4.444786   16.316465    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704928    2.206495   16.317829    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421276    4.449334   16.231907    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145645    2.204146   16.269025    ( 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    11.443139    5.933097   14.183653    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725317    8.153313   14.181605    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005326    5.908653   14.200306    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289985    8.153957   14.171889    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292405    6.657022   16.250893    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003939    8.858956   16.274766    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720337    6.661390   16.286860    ( 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    14.010699    1.469579   14.190983    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290615    3.695986   14.181305    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880549    4.453216   16.301614    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290540    2.206620   16.359047    ( 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     8.871729    5.921400   14.191277    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151682    8.153212   14.170837    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434788    8.888622   16.248742    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154004    6.680158   16.268297    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857961    8.885701   16.244486    ( 0.0000,  0.0000,  0.0000)
 122 H      8.197129    1.757808   19.881985    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963013    2.968725   17.207991    ( 0.0000,  0.0000,  0.0000)
 124 H     14.389117    2.485445   20.039595    ( 0.0000,  0.0000,  0.0000)
 125 H     10.610706    4.718960   19.622504    ( 0.0000,  0.0000,  0.0000)
 126 H     11.934118    4.652489   18.618597    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636946    3.867239   19.663120    ( 0.0000,  0.0000,  0.0000)
 128 H     12.413793    1.570847   20.284396    ( 0.0000,  0.0000,  0.0000)
 129 H     12.363118    3.158057   20.325972    ( 0.0000,  0.0000,  0.0000)
 130 H      8.664655    5.520751   19.678188    ( 0.0000,  0.0000,  0.0000)
 131 H     15.059295    6.877629   18.597449    ( 0.0000,  0.0000,  0.0000)
 132 H     13.765956    6.737827   20.199673    ( 0.0000,  0.0000,  0.0000)
 133 H     10.745049    8.966726   19.641925    ( 0.0000,  0.0000,  0.0000)
 134 H     11.956743    8.987612   18.607965    ( 0.0000,  0.0000,  0.0000)
 135 H      8.580026    8.294450   19.698109    ( 0.0000,  0.0000,  0.0000)
 136 H      9.032899    9.340302   18.617130    ( 0.0000,  0.0000,  0.0000)
 137 H     12.276555    5.821040   20.075256    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347363    7.592529   20.141631    ( 0.0000,  0.0000,  0.0000)
 139 O     15.314712    2.552777   19.598138    ( 0.0000,  0.0000,  0.0000)
 140 O     11.702551    4.709915   19.584133    ( 0.0000,  0.0000,  0.0000)
 141 O      9.165727    0.224396   19.571230    ( 0.0000,  0.0000,  0.0000)
 142 O     12.875080    2.371924   20.653852    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215438    6.843283   19.587376    ( 0.0000,  0.0000,  0.0000)
 144 O     11.773694    8.947101   19.579082    ( 0.0000,  0.0000,  0.0000)
 145 O      9.230966    4.698370   19.566885    ( 0.0000,  0.0000,  0.0000)
 146 O     12.786075    6.727940   20.519983    ( 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  19:41:46  -3.10   +inf  -537.523536    4             
iter:   2  19:42:43  -3.37  -2.59  -537.391335    3             
iter:   3  19:43:40  -4.12  -2.71  -537.249290    3             
iter:   4  19:44:37  -4.30  -3.09  -537.223405    3             
iter:   5  19:45:34  -4.59  -3.29  -537.213006    3             
iter:   6  19:46:31  -5.00  -3.34  -537.210371    3             
iter:   7  19:47:28  -5.56  -3.44  -537.208397    2             
iter:   8  19:48:25  -5.20  -3.62  -537.208213    3             
iter:   9  19:49:22  -5.76  -3.86  -537.208635    2             
iter:  10  19:50:19  -6.10  -3.76  -537.207448    2             
iter:  11  19:51:16  -6.11  -4.04  -537.207158    2             
iter:  12  19:52:13  -6.46  -4.20  -537.207067    2             
iter:  13  19:53:10  -6.45  -4.14  -537.207138    2             
iter:  14  19:54:08  -6.80  -4.40  -537.207228    3             
iter:  15  19:55:05  -6.99  -4.52  -537.207106    2             
iter:  16  19:56:02  -7.69  -4.68  -537.207141    2             

Converged after 16 iterations.

Dipole moment: (85.492013, -38.758605, -0.730253) |e|*Ang

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

Kinetic:       -1206.175425
Potential:     +904.066504
External:        +0.000000
XC:            -256.461784
Entropy (-ST):   -1.055144
Local:          +21.891136
--------------------------
Free energy:   -537.734713
Extrapolated:  -537.207141

Fermi level: -2.63490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77398    0.40036
  0   592     -2.68579    0.31227
  0   593     -2.64264    0.25967
  0   594     -2.58983    0.19460

  1   591     -2.76649    0.39425
  1   592     -2.71225    0.34214
  1   593     -2.69573    0.32378
  1   594     -2.63720    0.25288


No gap

Forces in eV/Ang:
  0 Cu   -0.00080    0.00002    0.03783
  1 Cu   -0.00500   -0.00086    0.04914
  2 Cu    0.00081   -0.00824    0.04194
  3 Cu    0.00697   -0.00157    0.02728
  4 Cu   -0.01821   -0.02489   -0.12108
  5 Cu   -0.00718    0.02908    0.03636
  6 Cu    0.02713   -0.00906   -0.02709
  7 Cu   -0.01117    0.00171   -0.07289
  8 Cu    0.00200    0.00171    0.00039
  9 Cu    0.00045   -0.00274    0.00408
 10 Cu    0.00464    0.00577    0.00140
 11 Cu   -0.00059   -0.00458    0.00283
 12 Cu    0.00024    0.00304    0.01463
 13 Cu   -0.00257   -0.00678   -0.00111
 14 Cu   -0.00639   -0.00329    0.00440
 15 Cu   -0.00019    0.00422   -0.00026
 16 Cu   -0.00059    0.00538    0.04834
 17 Cu    0.00909    0.00049    0.03694
 18 Cu    0.00733    0.00200    0.03695
 19 Cu   -0.00523   -0.00332    0.03497
 20 Cu   -0.01473   -0.03914   -0.04324
 21 Cu   -0.00265    0.02412   -0.10432
 22 Cu   -0.00623   -0.00255   -0.04713
 23 Cu   -0.00707    0.00114   -0.00625
 24 Cu   -0.00551    0.00500   -0.01193
 25 Cu   -0.00251   -0.00585   -0.00306
 26 Cu   -0.00202    0.00429   -0.00866
 27 Cu    0.00231   -0.00073    0.01673
 28 Cu    0.00030    0.00064    0.00390
 29 Cu   -0.00744    0.00195   -0.00232
 30 Cu    0.00565    0.00233    0.04663
 31 Cu    0.00345   -0.00486    0.04978
 32 Cu    0.00913    0.01702   -0.08651
 33 Cu   -0.00320   -0.02048   -0.09236
 34 Cu    0.00045   -0.00064    0.00241
 35 Cu   -0.00076   -0.00351   -0.00063
 36 Cu    0.00238    0.00136    0.00179
 37 Cu    0.00149   -0.00195   -0.00288
 38 Cu   -0.00477    0.00868    0.04090
 39 Cu   -0.00380    0.00613    0.05275
 40 Cu   -0.00920   -0.00063   -0.10891
 41 Cu    0.01043   -0.00656   -0.08162
 42 Cu    0.01144    0.00714   -0.06611
 43 Cu    0.00319   -0.00209    0.00025
 44 Cu   -0.00094   -0.00314   -0.00496
 45 Cu    0.00332    0.00421    0.01211
 46 Cu   -0.00236   -0.00221    0.01239
 47 Cu    0.00114    0.00486    0.00106
 48 H     0.03070   -0.07287    0.00992
 49 H     0.00496    0.00161   -0.00263
 50 H    -0.43013   -0.02991    0.25343
 51 H     0.00026   -0.01418    0.04206
 52 H     0.02794    0.02216   -0.13322
 53 H     0.04924    0.13116   -0.01416
 54 H    -0.01653    0.00287    0.06505
 55 H    -0.09891   -0.11528   -0.03636
 56 H     0.03008    0.00718    0.00850
 57 H    -0.13646    0.21348   -0.01697
 58 H     0.08053    0.00159   -0.10631
 59 H     0.07869   -0.03790    0.03011
 60 H    -0.11337   -0.00809    0.07812
 61 H    -0.08914    0.01837    0.47622
 62 H    -0.16126   -0.25403    0.01667
 63 H    -0.05644    0.03244   -0.48338
 64 H    -0.07280    0.04205   -0.08184
 65 H    -0.22925    0.19496   -0.15016
 66 O     0.49093    0.19873   -0.32892
 67 O     0.05906    0.05532    0.11285
 68 O     0.28430    0.28320    0.45026
 69 O     0.04654    0.10235    0.06726
 70 O     0.00573    0.04631    0.04238
 71 O     0.30594    0.02692   -0.56833
 72 O    -0.09953   -0.18986   -0.06003
 73 O     0.28245   -0.19852    0.13137
 74 Cu    0.00016    0.00020    0.04113
 75 Cu   -0.00527   -0.00315    0.04691
 76 Cu   -0.00035   -0.00432    0.03979
 77 Cu    0.00253   -0.00598    0.02395
 78 Cu   -0.04080   -0.01120   -0.08961
 79 Cu   -0.01211    0.03203    0.03790
 80 Cu    0.00520   -0.02688   -0.07545
 81 Cu   -0.01340   -0.00077   -0.08186
 82 Cu   -0.00278    0.00107    0.00085
 83 Cu   -0.00696    0.00202   -0.00071
 84 Cu   -0.00180    0.00131   -0.00556
 85 Cu    0.00197    0.00118   -0.00103
 86 Cu   -0.00108    0.00321   -0.00193
 87 Cu    0.00113    0.00082    0.00028
 88 Cu    0.00526    0.00205    0.01302
 89 Cu    0.00100   -0.00082    0.00108
 90 Cu   -0.00015    0.00464    0.04870
 91 Cu    0.01029   -0.00035    0.03906
 92 Cu    0.00575    0.00503    0.03757
 93 Cu   -0.00589   -0.00059    0.03511
 94 Cu   -0.01502   -0.04170   -0.04690
 95 Cu   -0.00042    0.02184   -0.10287
 96 Cu   -0.02117    0.00511   -0.09309
 97 Cu   -0.00076    0.00317   -0.00080
 98 Cu    0.00346    0.00202   -0.00754
 99 Cu    0.00282    0.00035   -0.00063
100 Cu    0.00144    0.00217   -0.00498
101 Cu   -0.00280   -0.00613    0.00324
102 Cu   -0.00324    0.00050    0.00255
103 Cu    0.00211   -0.00276   -0.00864
104 Cu   -0.00075    0.00103    0.04293
105 Cu    0.00064    0.00009    0.05227
106 Cu    0.00802    0.01419   -0.09295
107 Cu   -0.00343   -0.00734   -0.04717
108 Cu   -0.00090    0.00380   -0.00427
109 Cu    0.00205   -0.00237   -0.00018
110 Cu    0.00592    0.00175    0.00050
111 Cu    0.00556    0.00193    0.00350
112 Cu   -0.00330    0.00780    0.03987
113 Cu   -0.00228    0.00537    0.05043
114 Cu   -0.00919   -0.02973   -0.07390
115 Cu    0.00548   -0.00501   -0.08354
116 Cu   -0.00350    0.00063   -0.03448
117 Cu   -0.00063   -0.00108   -0.00714
118 Cu    0.00254   -0.00415   -0.01279
119 Cu    0.00100    0.00119   -0.00508
120 Cu    0.00064    0.00325    0.00333
121 Cu   -0.00368   -0.00589   -0.00815
122 H     0.06438   -0.15996    0.06683
123 H    -0.00134   -0.00021    0.00542
124 H     0.00720    0.02257   -0.01205
125 H    -0.10089   -0.01241   -0.05545
126 H    -0.02979    0.00446   -0.06643
127 H    -0.13249   -0.06988    0.00408
128 H    -0.06612   -0.08324   -0.05316
129 H    -0.08733    0.08106   -0.05535
130 H    -0.09440    0.02168    0.02727
131 H    -0.01419    0.01866    0.04408
132 H     0.10994    0.02188   -0.01062
133 H    -0.07511    0.00934   -0.03314
134 H     0.06997    0.01768   -0.34709
135 H    -0.02632   -0.07104   -0.01350
136 H    -0.04816    0.09391   -0.43978
137 H     0.03046    0.11149    0.08412
138 H     0.03743    0.00006    0.03709
139 O    -0.07927    0.08865   -0.01215
140 O     0.24051    0.06063    0.16062
141 O     0.14025   -0.04426    0.48318
142 O     0.12393    0.01039    0.10294
143 O     0.18068   -0.26052   -0.06181
144 O     0.09348   -0.02556    0.37748
145 O     0.19550    0.03785   -0.03173
146 O    -0.23248   -0.18493    0.08269

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|    H  OO       H HO   H OHO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.137586    1.485019   14.203297    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442578    3.693629   14.170948    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741296    1.484493   14.196855    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010669    3.700061   14.169722    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277696    4.444956   16.308362    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992058    2.209503   16.318233    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695485    4.447988   16.240351    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429859    2.206787   16.268405    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729764    5.932093   14.183570    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015589    8.154829   14.180165    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293688    5.909399   14.196576    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581492    8.156190   14.170290    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575706    6.661921   16.236169    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288874    8.864167   16.269118    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002499    6.661797   16.279021    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302530    1.475617   14.191866    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589326    3.699980   14.203226    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163081    4.447867   16.228591    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579488    2.207467   16.383052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156902    5.929521   14.171676    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440974    8.151377   14.169917    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717455    8.887415   16.246288    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432624    6.672373   16.273226    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144861    8.881568   16.243423    ( 0.0000,  0.0000,  0.0000)
  48 H      0.382046    1.714600   19.840696    ( 0.0000,  0.0000,  0.0000)
  49 H      6.241541    2.977497   17.215360    ( 0.0000,  0.0000,  0.0000)
  50 H      6.785825    2.514018   19.991534    ( 0.0000,  0.0000,  0.0000)
  51 H      3.029785    4.634866   19.709052    ( 0.0000,  0.0000,  0.0000)
  52 H      4.209139    4.580794   18.658228    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737328    3.792814   19.691489    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382528    4.706678   18.557502    ( 0.0000,  0.0000,  0.0000)
  55 H      4.830719    1.588474   20.307655    ( 0.0000,  0.0000,  0.0000)
  56 H      4.776846    3.163168   20.351781    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371240    5.979881   19.689309    ( 0.0000,  0.0000,  0.0000)
  58 H      7.375814    6.948906   18.640877    ( 0.0000,  0.0000,  0.0000)
  59 H      6.714716    6.905900   20.083370    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040541    9.043513   19.660358    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246126    9.040209   18.640080    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801134    8.256385   19.746315    ( 0.0000,  0.0000,  0.0000)
  63 H      1.238521    9.216989   18.594502    ( 0.0000,  0.0000,  0.0000)
  64 H      4.838969    6.016518   20.367352    ( 0.0000,  0.0000,  0.0000)
  65 H      4.819234    7.614541   20.390192    ( 0.0000,  0.0000,  0.0000)
  66 O      7.713514    2.565115   19.558759    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038555    4.640509   19.633961    ( 0.0000,  0.0000,  0.0000)
  68 O      1.315414    0.205864   19.582048    ( 0.0000,  0.0000,  0.0000)
  69 O      5.324964    2.384155   20.656828    ( 0.0000,  0.0000,  0.0000)
  70 O      7.660565    6.953660   19.591632    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049586    9.065226   19.618089    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305481    4.677382   19.554430    ( 0.0000,  0.0000,  0.0000)
  73 O      5.346176    6.820714   20.688498    ( 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     8.848170    1.487603   14.207855    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148353    3.697724   14.190154    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450746    1.484388   14.195196    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721871    3.697410   14.168443    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996922    4.444945   16.316179    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704745    2.206070   16.317977    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422043    4.449185   16.233137    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145777    2.203894   16.269932    ( 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    11.442976    5.932794   14.183334    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725203    8.153095   14.180424    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005001    5.908425   14.199198    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289503    8.153888   14.171292    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292116    6.656399   16.250152    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003600    8.859013   16.274334    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720841    6.661657   16.286079    ( 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    14.010112    1.469574   14.190314    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290179    3.695446   14.180701    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881136    4.453168   16.302408    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290462    2.206314   16.358968    ( 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     8.872169    5.920851   14.191133    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151763    8.152905   14.170078    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435106    8.888604   16.248672    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154433    6.680683   16.268628    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858213    8.885519   16.244870    ( 0.0000,  0.0000,  0.0000)
 122 H      8.189916    1.754230   19.882228    ( 0.0000,  0.0000,  0.0000)
 123 H     13.962136    2.968805   17.207584    ( 0.0000,  0.0000,  0.0000)
 124 H     14.393949    2.487015   20.036540    ( 0.0000,  0.0000,  0.0000)
 125 H     10.609963    4.720176   19.625220    ( 0.0000,  0.0000,  0.0000)
 126 H     11.932260    4.649681   18.618676    ( 0.0000,  0.0000,  0.0000)
 127 H      8.632786    3.869150   19.664807    ( 0.0000,  0.0000,  0.0000)
 128 H     12.413328    1.569791   20.284741    ( 0.0000,  0.0000,  0.0000)
 129 H     12.362057    3.158537   20.326866    ( 0.0000,  0.0000,  0.0000)
 130 H      8.660271    5.521339   19.680271    ( 0.0000,  0.0000,  0.0000)
 131 H     15.059897    6.878746   18.597533    ( 0.0000,  0.0000,  0.0000)
 132 H     13.763664    6.736317   20.196655    ( 0.0000,  0.0000,  0.0000)
 133 H     10.741771    8.965406   19.644269    ( 0.0000,  0.0000,  0.0000)
 134 H     11.955444    8.985530   18.606025    ( 0.0000,  0.0000,  0.0000)
 135 H      8.568503    8.294235   19.699773    ( 0.0000,  0.0000,  0.0000)
 136 H      9.030661    9.338544   18.615053    ( 0.0000,  0.0000,  0.0000)
 137 H     12.276085    5.825422   20.078038    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348730    7.591570   20.140059    ( 0.0000,  0.0000,  0.0000)
 139 O     15.319676    2.554306   19.597571    ( 0.0000,  0.0000,  0.0000)
 140 O     11.709370    4.710662   19.585406    ( 0.0000,  0.0000,  0.0000)
 141 O      9.163050    0.222904   19.576819    ( 0.0000,  0.0000,  0.0000)
 142 O     12.878145    2.371208   20.654832    ( 0.0000,  0.0000,  0.0000)
 143 O     15.217349    6.839892   19.586240    ( 0.0000,  0.0000,  0.0000)
 144 O     11.774511    8.947601   19.582914    ( 0.0000,  0.0000,  0.0000)
 145 O      9.229858    4.699379   19.570673    ( 0.0000,  0.0000,  0.0000)
 146 O     12.781711    6.723871   20.512570    ( 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  19:57:38  -3.51   +inf  -537.333129    4             
iter:   2  19:58:35  -3.81  -2.82  -537.291112    3             
iter:   3  19:59:32  -4.58  -2.94  -537.238001    3             
iter:   4  20:00:29  -4.73  -3.31  -537.229396    3             
iter:   5  20:01:26  -5.03  -3.49  -537.226260    3             
iter:   6  20:02:23  -5.44  -3.58  -537.225566    3             
iter:   7  20:03:20  -6.03  -3.67  -537.224594    2             
iter:   8  20:04:17  -5.62  -3.84  -537.224107    2             
iter:   9  20:05:15  -6.27  -4.09  -537.224014    2             
iter:  10  20:06:12  -6.48  -3.99  -537.223904    2             
iter:  11  20:07:09  -6.55  -4.29  -537.224000    2             
iter:  12  20:08:06  -7.04  -4.42  -537.224100    2             
iter:  13  20:09:03  -6.77  -4.35  -537.223972    2             
iter:  14  20:10:00  -7.33  -4.64  -537.223937    2             
iter:  15  20:10:57  -7.48  -4.78  -537.223962    2             

Converged after 15 iterations.

Dipole moment: (85.095484, -38.725833, -0.725222) |e|*Ang

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

Kinetic:       -1207.457369
Potential:     +904.908362
External:        +0.000000
XC:            -256.017905
Entropy (-ST):   -1.055088
Local:          +21.870494
--------------------------
Free energy:   -537.751506
Extrapolated:  -537.223962

Fermi level: -2.63291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77198    0.40036
  0   592     -2.68394    0.31245
  0   593     -2.64063    0.25965
  0   594     -2.58802    0.19481

  1   591     -2.76445    0.39421
  1   592     -2.71043    0.34233
  1   593     -2.69374    0.32378
  1   594     -2.63502    0.25264


No gap

Forces in eV/Ang:
  0 Cu   -0.00065    0.00028    0.03731
  1 Cu   -0.00441   -0.00061    0.04842
  2 Cu    0.00093   -0.00796    0.04160
  3 Cu    0.00701   -0.00160    0.02667
  4 Cu   -0.01752   -0.02401   -0.12468
  5 Cu   -0.00729    0.02990    0.03377
  6 Cu    0.02889   -0.00882   -0.02958
  7 Cu   -0.00985    0.00374   -0.07785
  8 Cu    0.00150    0.00169    0.00255
  9 Cu    0.00082   -0.00127    0.00399
 10 Cu    0.00183    0.00123    0.00211
 11 Cu   -0.00373   -0.00268    0.00324
 12 Cu    0.00104    0.00532    0.01183
 13 Cu   -0.00372   -0.00464    0.00620
 14 Cu   -0.00121   -0.00307    0.00601
 15 Cu    0.00313    0.00164    0.00348
 16 Cu   -0.00009    0.00506    0.04805
 17 Cu    0.00935    0.00020    0.03695
 18 Cu    0.00770    0.00187    0.03638
 19 Cu   -0.00482   -0.00344    0.03436
 20 Cu   -0.01323   -0.03986   -0.04871
 21 Cu   -0.00178    0.02357   -0.10975
 22 Cu   -0.00445   -0.00386   -0.04977
 23 Cu   -0.00414    0.00299    0.00290
 24 Cu   -0.00591    0.00269   -0.00173
 25 Cu   -0.00416   -0.00134    0.00564
 26 Cu   -0.00310    0.00225   -0.00052
 27 Cu   -0.00083    0.00022    0.01788
 28 Cu    0.00137   -0.00169    0.00371
 29 Cu   -0.00209   -0.00004   -0.00007
 30 Cu    0.00617    0.00257    0.04627
 31 Cu    0.00364   -0.00467    0.04963
 32 Cu    0.01041    0.01793   -0.08835
 33 Cu   -0.00434   -0.02108   -0.09500
 34 Cu   -0.00096   -0.00197    0.00299
 35 Cu   -0.00256   -0.00213    0.00181
 36 Cu    0.00389    0.00242    0.00411
 37 Cu    0.00611   -0.00195    0.00093
 38 Cu   -0.00461    0.00859    0.04058
 39 Cu   -0.00371    0.00613    0.05228
 40 Cu   -0.01033   -0.00154   -0.11126
 41 Cu    0.00954   -0.00601   -0.08860
 42 Cu    0.00960    0.00629   -0.07120
 43 Cu    0.00432    0.00105    0.00008
 44 Cu    0.00082   -0.00328    0.00132
 45 Cu    0.00325    0.00365    0.01312
 46 Cu    0.00035    0.00059    0.00945
 47 Cu    0.00203    0.00399   -0.00216
 48 H    -0.00296   -0.01489   -0.00304
 49 H     0.00539    0.00086   -0.00220
 50 H    -0.09661    0.01408    0.06593
 51 H    -0.02484   -0.01322    0.04593
 52 H     0.02633    0.03700   -0.04525
 53 H    -0.01143    0.02644   -0.00587
 54 H    -0.01483   -0.00655    0.01150
 55 H    -0.01932   -0.03296    0.00208
 56 H     0.05867    0.00889    0.02190
 57 H    -0.04712    0.06372   -0.00991
 58 H     0.10516    0.00472   -0.15056
 59 H     0.17810   -0.03572    0.03199
 60 H    -0.05936    0.00688    0.06453
 61 H    -0.01151    0.00430    0.13925
 62 H    -0.02825   -0.04701   -0.01081
 63 H    -0.01560    0.00286   -0.11185
 64 H    -0.04309    0.04084   -0.10278
 65 H    -0.12127    0.07731   -0.11468
 66 O     0.12716    0.00707   -0.05518
 67 O     0.05404    0.02778    0.02617
 68 O     0.08139    0.07107    0.09376
 69 O     0.00923    0.03002    0.00235
 70 O    -0.14201    0.01554    0.09365
 71 O     0.16352    0.00907   -0.20040
 72 O     0.01240   -0.05062   -0.01187
 73 O     0.19445   -0.04821    0.06348
 74 Cu   -0.00060    0.00060    0.04165
 75 Cu   -0.00575   -0.00295    0.04755
 76 Cu   -0.00066   -0.00417    0.04014
 77 Cu    0.00204   -0.00582    0.02449
 78 Cu   -0.04221   -0.01047   -0.09114
 79 Cu   -0.01317    0.03239    0.03625
 80 Cu    0.00450   -0.02685   -0.07788
 81 Cu   -0.01401   -0.00025   -0.08482
 82 Cu   -0.00177    0.00016    0.00092
 83 Cu   -0.00426    0.00095   -0.00116
 84 Cu   -0.00131    0.00027    0.00254
 85 Cu    0.00169    0.00044    0.00397
 86 Cu   -0.00329   -0.00193   -0.00009
 87 Cu   -0.00084   -0.00078   -0.00425
 88 Cu   -0.00130    0.00025    0.00684
 89 Cu   -0.00007   -0.00142   -0.00008
 90 Cu   -0.00031    0.00445    0.04910
 91 Cu    0.01058   -0.00032    0.03927
 92 Cu    0.00507    0.00468    0.03835
 93 Cu   -0.00612   -0.00085    0.03619
 94 Cu   -0.01515   -0.04228   -0.05001
 95 Cu   -0.00142    0.02168   -0.10554
 96 Cu   -0.02193    0.00418   -0.09550
 97 Cu   -0.00021    0.00323    0.00118
 98 Cu    0.00328    0.00406   -0.00178
 99 Cu    0.00404    0.00088   -0.00035
100 Cu    0.00290    0.00204   -0.00174
101 Cu   -0.00216   -0.00007    0.00449
102 Cu   -0.00279    0.00106    0.00038
103 Cu   -0.00143    0.00048   -0.00374
104 Cu   -0.00043    0.00129    0.04337
105 Cu    0.00082    0.00001    0.05234
106 Cu    0.00746    0.01436   -0.09433
107 Cu   -0.00245   -0.00760   -0.04680
108 Cu    0.00141    0.00209    0.00068
109 Cu    0.00311   -0.00248   -0.00055
110 Cu    0.00433   -0.00027    0.00228
111 Cu    0.00106    0.00002    0.00193
112 Cu   -0.00350    0.00753    0.03998
113 Cu   -0.00304    0.00503    0.05118
114 Cu   -0.00872   -0.03131   -0.07710
115 Cu    0.00500   -0.00625   -0.08641
116 Cu   -0.00346   -0.00078   -0.03517
117 Cu   -0.00194    0.00141   -0.00499
118 Cu    0.00234   -0.00274   -0.00505
119 Cu   -0.00108    0.00330   -0.00640
120 Cu   -0.00093    0.00198    0.00204
121 Cu   -0.00318   -0.00367   -0.00894
122 H     0.03480   -0.02243   -0.00189
123 H     0.00128    0.00000    0.00591
124 H    -0.01434    0.01363    0.00091
125 H     0.03788   -0.02420   -0.05089
126 H    -0.00355    0.01076   -0.07814
127 H    -0.10178   -0.09034    0.00203
128 H    -0.01861   -0.02462   -0.02007
129 H    -0.01374    0.00048   -0.01611
130 H    -0.04393   -0.00298    0.01715
131 H    -0.00896    0.00456    0.00954
132 H     0.08347   -0.01074   -0.00206
133 H     0.02786    0.00396   -0.02565
134 H     0.03579    0.01252   -0.14139
135 H     0.04346   -0.01118   -0.01573
136 H    -0.00001    0.03894   -0.15016
137 H    -0.01232   -0.01164   -0.01941
138 H    -0.02771    0.04982    0.00744
139 O    -0.03177    0.01717   -0.00498
140 O    -0.01567    0.01452    0.15725
141 O     0.03452   -0.05185    0.16424
142 O     0.01044    0.04675    0.01985
143 O     0.05199   -0.07454   -0.02246
144 O     0.00968   -0.02880    0.14644
145 O     0.16299    0.09370   -0.04710
146 O    -0.03700   -0.02419    0.10533

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|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138378    1.485726   14.204213    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443416    3.694310   14.173132    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741115    1.483595   14.198776    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009152    3.699985   14.171373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277654    4.446184   16.309813    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991290    2.209931   16.321636    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696357    4.448246   16.245019    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430907    2.207422   16.270770    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730541    5.932804   14.187616    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015055    8.154747   14.183886    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292910    5.910598   14.199600    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580631    8.156648   14.172203    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574914    6.662512   16.238755    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289090    8.864061   16.271157    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003633    6.661292   16.283122    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301324    1.475003   14.192790    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587773    3.700191   14.202154    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164005    4.449169   16.230385    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579787    2.207704   16.381507    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158085    5.930544   14.172898    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442249    8.151186   14.172234    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718275    8.887879   16.250696    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433797    6.672933   16.275971    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146035    8.882181   16.244134    ( 0.0000,  0.0000,  0.0000)
  48 H      0.370811    1.712386   19.841359    ( 0.0000,  0.0000,  0.0000)
  49 H      6.243245    2.977952   17.215631    ( 0.0000,  0.0000,  0.0000)
  50 H      6.798460    2.520532   19.991866    ( 0.0000,  0.0000,  0.0000)
  51 H      3.032072    4.642743   19.717730    ( 0.0000,  0.0000,  0.0000)
  52 H      4.223328    4.602270   18.664041    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734844    3.790927   19.691756    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387807    4.702064   18.557621    ( 0.0000,  0.0000,  0.0000)
  55 H      4.851138    1.598250   20.313768    ( 0.0000,  0.0000,  0.0000)
  56 H      4.803943    3.174023   20.365347    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369101    5.979628   19.688713    ( 0.0000,  0.0000,  0.0000)
  58 H      7.401890    6.948513   18.630419    ( 0.0000,  0.0000,  0.0000)
  59 H      6.750361    6.904071   20.101665    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044181    9.053220   19.670538    ( 0.0000,  0.0000,  0.0000)
  61 H      4.256542    9.040121   18.651208    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802002    8.254024   19.744438    ( 0.0000,  0.0000,  0.0000)
  63 H      1.238529    9.214777   18.592063    ( 0.0000,  0.0000,  0.0000)
  64 H      4.857489    6.038947   20.352593    ( 0.0000,  0.0000,  0.0000)
  65 H      4.835910    7.623119   20.381789    ( 0.0000,  0.0000,  0.0000)
  66 O      7.727579    2.566186   19.560239    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041929    4.649375   19.649223    ( 0.0000,  0.0000,  0.0000)
  68 O      1.315282    0.209335   19.587090    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347704    2.395262   20.655253    ( 0.0000,  0.0000,  0.0000)
  70 O      7.674527    6.950214   19.587877    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058970    9.071281   19.620410    ( 0.0000,  0.0000,  0.0000)
  72 O      1.312805    4.676363   19.555173    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369636    6.829375   20.681758    ( 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     8.847925    1.487667   14.207110    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148708    3.697782   14.188246    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450927    1.484320   14.196747    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722374    3.697670   14.170317    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995895    4.444823   16.316623    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704657    2.206868   16.317320    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420736    4.449653   16.232709    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145548    2.204483   16.269079    ( 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    11.443045    5.933546   14.184278    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725512    8.153883   14.181993    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005867    5.908987   14.200671    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290466    8.154214   14.172076    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292496    6.657414   16.251776    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003847    8.859194   16.275052    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719823    6.661368   16.286952    ( 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    14.010885    1.469848   14.191260    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291068    3.696012   14.181531    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880674    4.453424   16.297898    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290617    2.206835   16.358854    ( 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     8.871500    5.922477   14.189905    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151897    8.153179   14.171136    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434406    8.889094   16.248677    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153572    6.680119   16.268898    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857420    8.885551   16.244610    ( 0.0000,  0.0000,  0.0000)
 122 H      8.209132    1.759435   19.883643    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963360    2.968997   17.208227    ( 0.0000,  0.0000,  0.0000)
 124 H     14.381932    2.486558   20.041704    ( 0.0000,  0.0000,  0.0000)
 125 H     10.612174    4.718077   19.617211    ( 0.0000,  0.0000,  0.0000)
 126 H     11.936782    4.658384   18.619912    ( 0.0000,  0.0000,  0.0000)
 127 H      8.639204    3.866212   19.663060    ( 0.0000,  0.0000,  0.0000)
 128 H     12.409274    1.571099   20.282686    ( 0.0000,  0.0000,  0.0000)
 129 H     12.358609    3.162561   20.324288    ( 0.0000,  0.0000,  0.0000)
 130 H      8.665695    5.522724   19.677500    ( 0.0000,  0.0000,  0.0000)
 131 H     15.057225    6.875440   18.598691    ( 0.0000,  0.0000,  0.0000)
 132 H     13.767692    6.734849   20.205145    ( 0.0000,  0.0000,  0.0000)
 133 H     10.750134    8.970325   19.639079    ( 0.0000,  0.0000,  0.0000)
 134 H     11.961490    8.991230   18.601802    ( 0.0000,  0.0000,  0.0000)
 135 H      8.590615    8.293259   19.695249    ( 0.0000,  0.0000,  0.0000)
 136 H      9.035340    9.347843   18.610575    ( 0.0000,  0.0000,  0.0000)
 137 H     12.274713    5.816764   20.073071    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347750    7.589682   20.148176    ( 0.0000,  0.0000,  0.0000)
 139 O     15.304971    2.554557   19.596785    ( 0.0000,  0.0000,  0.0000)
 140 O     11.710030    4.712644   19.588720    ( 0.0000,  0.0000,  0.0000)
 141 O      9.171562    0.225266   19.577568    ( 0.0000,  0.0000,  0.0000)
 142 O     12.874039    2.375724   20.657913    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218664    6.837150   19.586648    ( 0.0000,  0.0000,  0.0000)
 144 O     11.777328    8.945723   19.583931    ( 0.0000,  0.0000,  0.0000)
 145 O      9.240203    4.700486   19.563456    ( 0.0000,  0.0000,  0.0000)
 146 O     12.780642    6.726405   20.527468    ( 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  20:12:32  -3.20   +inf  -537.277219    3             
iter:   2  20:13:29  -4.28  -2.98  -537.259236    3             
iter:   3  20:14:26  -4.94  -3.10  -537.248388    3             
iter:   4  20:15:23  -4.43  -3.20  -537.238671    3             
iter:   5  20:16:21  -4.84  -3.29  -537.234632    3             
iter:   6  20:17:18  -5.31  -3.42  -537.232024    3             
iter:   7  20:18:15  -5.29  -3.59  -537.231466    3             
iter:   8  20:19:12  -5.68  -3.76  -537.230777    2             
iter:   9  20:20:09  -5.93  -3.87  -537.230545    2             
iter:  10  20:21:06  -6.41  -4.09  -537.230593    2             
iter:  11  20:22:03  -6.71  -4.23  -537.230574    2             
iter:  12  20:23:00  -6.47  -4.31  -537.230557    2             
iter:  13  20:23:57  -7.48  -4.40  -537.230584    2             

Converged after 13 iterations.

Dipole moment: (86.139350, -39.062046, -0.741341) |e|*Ang

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

Kinetic:       -1209.594907
Potential:     +906.509267
External:        +0.000000
XC:            -255.501950
Entropy (-ST):   -1.055330
Local:          +21.884672
--------------------------
Free energy:   -537.758249
Extrapolated:  -537.230584

Fermi level: -2.63946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77862    0.40042
  0   592     -2.69036    0.31228
  0   593     -2.64708    0.25951
  0   594     -2.59437    0.19457

  1   591     -2.77121    0.39438
  1   592     -2.71675    0.34207
  1   593     -2.70061    0.32413
  1   594     -2.64178    0.25290


No gap

Forces in eV/Ang:
  0 Cu   -0.00005    0.00092    0.03539
  1 Cu   -0.00419   -0.00055    0.04650
  2 Cu    0.00294   -0.00772    0.04251
  3 Cu    0.00866   -0.00172    0.02603
  4 Cu   -0.01936   -0.02593   -0.12151
  5 Cu   -0.00774    0.02883    0.03808
  6 Cu    0.02719   -0.00997   -0.02996
  7 Cu   -0.01122    0.00176   -0.07424
  8 Cu    0.00051   -0.00067    0.00184
  9 Cu   -0.00229   -0.00220    0.00403
 10 Cu    0.00060    0.00378    0.00383
 11 Cu    0.00227   -0.00133    0.00330
 12 Cu    0.00092    0.00052    0.01351
 13 Cu    0.00483   -0.00786   -0.00114
 14 Cu   -0.00336    0.00271    0.00919
 15 Cu   -0.00415   -0.00042   -0.00441
 16 Cu   -0.00025    0.00412    0.04600
 17 Cu    0.00844   -0.00018    0.03547
 18 Cu    0.00849    0.00099    0.03395
 19 Cu   -0.00460   -0.00367    0.03154
 20 Cu   -0.01395   -0.03861   -0.04091
 21 Cu   -0.00192    0.02412   -0.10234
 22 Cu   -0.00605   -0.00287   -0.04984
 23 Cu   -0.00685   -0.00097   -0.00576
 24 Cu   -0.00402    0.00211   -0.00942
 25 Cu   -0.00067   -0.00602   -0.00547
 26 Cu   -0.00084    0.00027   -0.01020
 27 Cu    0.00266   -0.00127    0.00705
 28 Cu   -0.00359   -0.00211    0.00754
 29 Cu   -0.00902    0.00803    0.00428
 30 Cu    0.00562    0.00341    0.04431
 31 Cu    0.00225   -0.00419    0.04885
 32 Cu    0.00993    0.01798   -0.08722
 33 Cu   -0.00281   -0.02057   -0.09027
 34 Cu    0.00176    0.00016    0.00193
 35 Cu    0.00253   -0.00041    0.00171
 36 Cu   -0.00337    0.00143   -0.00192
 37 Cu   -0.00099   -0.00160    0.00263
 38 Cu   -0.00265    0.00831    0.04093
 39 Cu   -0.00264    0.00613    0.05142
 40 Cu   -0.00864    0.00039   -0.10631
 41 Cu    0.00989   -0.00616   -0.07986
 42 Cu    0.01125    0.00671   -0.06391
 43 Cu    0.00086   -0.00220    0.00246
 44 Cu   -0.00330    0.00004   -0.00274
 45 Cu    0.00214   -0.00190    0.00549
 46 Cu   -0.00060    0.00219    0.01072
 47 Cu    0.00067    0.00331    0.00698
 48 H    -0.07333    0.11687   -0.04823
 49 H     0.00509    0.00061   -0.00060
 50 H    -0.07468   -0.02210    0.08132
 51 H    -0.00102   -0.02178    0.02332
 52 H    -0.08729    0.04466    0.37741
 53 H     0.06811    0.13956   -0.01465
 54 H    -0.00308    0.00014    0.02977
 55 H    -0.03860   -0.00693   -0.01711
 56 H    -0.12734    0.20372   -0.07863
 57 H     0.02703   -0.02045    0.00191
 58 H     0.01583   -0.00429    0.05029
 59 H    -0.03963   -0.01950   -0.11411
 60 H     0.16016    0.00294    0.00855
 61 H     0.01780    0.00063   -0.18271
 62 H     0.03149    0.04527    0.01263
 63 H     0.02628    0.00645    0.13817
 64 H    -0.12228   -0.20728   -0.11501
 65 H     0.02284    0.02001   -0.03915
 66 O     0.09616    0.06653   -0.11422
 67 O     0.16272   -0.02773   -0.42156
 68 O    -0.01204   -0.03596   -0.20274
 69 O     0.10300   -0.21542    0.12877
 70 O     0.15873    0.03576   -0.03734
 71 O    -0.12276    0.01005    0.19117
 72 O    -0.16175   -0.20586   -0.02301
 73 O     0.00173    0.25306    0.12558
 74 Cu   -0.00205    0.00076    0.04345
 75 Cu   -0.00572   -0.00265    0.04998
 76 Cu   -0.00273   -0.00356    0.04014
 77 Cu   -0.00059   -0.00524    0.02594
 78 Cu   -0.03992   -0.01123   -0.08560
 79 Cu   -0.01238    0.03347    0.04027
 80 Cu    0.00460   -0.02650   -0.07028
 81 Cu   -0.01377    0.00095   -0.07719
 82 Cu   -0.00054    0.00126    0.00022
 83 Cu   -0.00485    0.00318    0.00260
 84 Cu   -0.00000    0.00394   -0.01048
 85 Cu   -0.00046    0.00091   -0.00825
 86 Cu    0.00312    0.00152   -0.00176
 87 Cu    0.00353   -0.00041    0.00206
 88 Cu    0.00437   -0.00147    0.01070
 89 Cu    0.00229   -0.00184   -0.00170
 90 Cu    0.00092    0.00431    0.05107
 91 Cu    0.01244   -0.00021    0.04055
 92 Cu    0.00321    0.00456    0.04052
 93 Cu   -0.00629   -0.00093    0.03694
 94 Cu   -0.01465   -0.04136   -0.04311
 95 Cu   -0.00144    0.02061   -0.09635
 96 Cu   -0.02094    0.00483   -0.08991
 97 Cu    0.00017    0.00001   -0.00388
 98 Cu    0.00403    0.00092   -0.00815
 99 Cu    0.00078   -0.00012   -0.00263
100 Cu    0.00103    0.00390   -0.00259
101 Cu   -0.00067   -0.00433   -0.00065
102 Cu   -0.00179    0.00216   -0.00304
103 Cu    0.00343    0.00041   -0.01014
104 Cu    0.00101    0.00138    0.04519
105 Cu    0.00298    0.00008    0.05408
106 Cu    0.00864    0.01528   -0.08974
107 Cu   -0.00297   -0.00773   -0.05049
108 Cu   -0.00074    0.00312   -0.00426
109 Cu    0.00056   -0.00152    0.00015
110 Cu    0.00452    0.00458    0.01384
111 Cu    0.00336    0.00154    0.00289
112 Cu   -0.00543    0.00699    0.04021
113 Cu   -0.00510    0.00467    0.05210
114 Cu   -0.00931   -0.02788   -0.07456
115 Cu    0.00511   -0.00555   -0.07997
116 Cu   -0.00271   -0.00001   -0.03502
117 Cu   -0.00121   -0.00327    0.00076
118 Cu    0.00118   -0.00254   -0.01240
119 Cu    0.00153    0.00121    0.00031
120 Cu   -0.00301    0.00477    0.00032
121 Cu   -0.00043   -0.00588   -0.00001
122 H     0.01407   -0.06149    0.02996
123 H    -0.00329   -0.00107    0.00356
124 H    -0.03527    0.02811    0.00539
125 H    -0.08217    0.01838    0.01410
126 H    -0.00150    0.00560    0.00457
127 H    -0.00119    0.01563   -0.02579
128 H     0.06320    0.09801    0.05131
129 H     0.01611   -0.03163    0.00862
130 H     0.04395   -0.06704   -0.00190
131 H    -0.01269    0.00489    0.00610
132 H    -0.13323    0.03025    0.07757
133 H    -0.13093   -0.00534    0.00659
134 H     0.00891   -0.00889    0.09681
135 H    -0.05992   -0.12108    0.00912
136 H     0.03249   -0.03040    0.12053
137 H     0.00853    0.11066    0.11185
138 H     0.00404    0.05119    0.01269
139 O     0.06152   -0.10162    0.02241
140 O     0.14859    0.02444   -0.01507
141 O     0.07870    0.15600   -0.15104
142 O    -0.12465   -0.08074   -0.07189
143 O    -0.01551    0.03044   -0.03863
144 O     0.22381    0.02539   -0.14314
145 O    -0.07051    0.01856    0.01809
146 O     0.09922   -0.26859    0.03860

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|    H  OO       H HO   H OHO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138063    1.485444   14.203848    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443082    3.694039   14.172262    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741187    1.483953   14.198010    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009757    3.700015   14.170715    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277671    4.445695   16.309234    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991596    2.209761   16.320280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696009    4.448143   16.243159    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430489    2.207169   16.269827    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730231    5.932520   14.186004    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015268    8.154780   14.182403    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293220    5.910120   14.198395    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580974    8.156466   14.171441    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575230    6.662277   16.237724    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289004    8.864103   16.270344    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003181    6.661493   16.281488    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301804    1.475248   14.192422    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588392    3.700107   14.202581    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163637    4.448650   16.229670    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579668    2.207609   16.382123    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157613    5.930136   14.172411    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441741    8.151262   14.171311    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717948    8.887694   16.248939    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433329    6.672710   16.274877    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145567    8.881937   16.243851    ( 0.0000,  0.0000,  0.0000)
  48 H      0.375289    1.713268   19.841095    ( 0.0000,  0.0000,  0.0000)
  49 H      6.242566    2.977771   17.215523    ( 0.0000,  0.0000,  0.0000)
  50 H      6.793425    2.517936   19.991734    ( 0.0000,  0.0000,  0.0000)
  51 H      3.031160    4.639604   19.714271    ( 0.0000,  0.0000,  0.0000)
  52 H      4.217673    4.593711   18.661724    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735834    3.791679   19.691649    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385703    4.703903   18.557574    ( 0.0000,  0.0000,  0.0000)
  55 H      4.843000    1.594354   20.311332    ( 0.0000,  0.0000,  0.0000)
  56 H      4.793144    3.169696   20.359940    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369953    5.979729   19.688950    ( 0.0000,  0.0000,  0.0000)
  58 H      7.391497    6.948669   18.634587    ( 0.0000,  0.0000,  0.0000)
  59 H      6.736155    6.904800   20.094374    ( 0.0000,  0.0000,  0.0000)
  60 H      3.042731    9.049351   19.666481    ( 0.0000,  0.0000,  0.0000)
  61 H      4.252391    9.040156   18.646773    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801656    8.254965   19.745186    ( 0.0000,  0.0000,  0.0000)
  63 H      1.238526    9.215659   18.593035    ( 0.0000,  0.0000,  0.0000)
  64 H      4.850108    6.030008   20.358475    ( 0.0000,  0.0000,  0.0000)
  65 H      4.829264    7.619700   20.385138    ( 0.0000,  0.0000,  0.0000)
  66 O      7.721973    2.565759   19.559649    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040584    4.645841   19.643140    ( 0.0000,  0.0000,  0.0000)
  68 O      1.315335    0.207952   19.585081    ( 0.0000,  0.0000,  0.0000)
  69 O      5.338641    2.390836   20.655881    ( 0.0000,  0.0000,  0.0000)
  70 O      7.668963    6.951588   19.589374    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055230    9.068868   19.619485    ( 0.0000,  0.0000,  0.0000)
  72 O      1.309886    4.676769   19.554877    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360286    6.825923   20.684444    ( 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     8.848022    1.487642   14.207407    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148567    3.697759   14.189006    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450855    1.484347   14.196129    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722173    3.697567   14.169570    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996304    4.444872   16.316446    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704692    2.206550   16.317582    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421257    4.449467   16.232879    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145640    2.204248   16.269419    ( 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    11.443017    5.933246   14.183902    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725389    8.153569   14.181368    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005522    5.908763   14.200084    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290082    8.154084   14.171763    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292344    6.657010   16.251129    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003748    8.859122   16.274766    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720229    6.661483   16.286604    ( 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    14.010577    1.469739   14.190883    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290714    3.695787   14.181200    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880858    4.453322   16.299695    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290555    2.206627   16.358899    ( 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     8.871767    5.921829   14.190395    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151843    8.153070   14.170715    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434685    8.888899   16.248675    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153915    6.680344   16.268791    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857736    8.885538   16.244714    ( 0.0000,  0.0000,  0.0000)
 122 H      8.201473    1.757360   19.883079    ( 0.0000,  0.0000,  0.0000)
 123 H     13.962872    2.968921   17.207970    ( 0.0000,  0.0000,  0.0000)
 124 H     14.386721    2.486740   20.039646    ( 0.0000,  0.0000,  0.0000)
 125 H     10.611293    4.718914   19.620403    ( 0.0000,  0.0000,  0.0000)
 126 H     11.934980    4.654915   18.619420    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636646    3.867383   19.663756    ( 0.0000,  0.0000,  0.0000)
 128 H     12.410890    1.570578   20.283505    ( 0.0000,  0.0000,  0.0000)
 129 H     12.359983    3.160958   20.325316    ( 0.0000,  0.0000,  0.0000)
 130 H      8.663533    5.522172   19.678604    ( 0.0000,  0.0000,  0.0000)
 131 H     15.058290    6.876758   18.598229    ( 0.0000,  0.0000,  0.0000)
 132 H     13.766087    6.735434   20.201761    ( 0.0000,  0.0000,  0.0000)
 133 H     10.746801    8.968364   19.641147    ( 0.0000,  0.0000,  0.0000)
 134 H     11.959080    8.988958   18.603485    ( 0.0000,  0.0000,  0.0000)
 135 H      8.581802    8.293648   19.697052    ( 0.0000,  0.0000,  0.0000)
 136 H      9.033475    9.344137   18.612360    ( 0.0000,  0.0000,  0.0000)
 137 H     12.275260    5.820215   20.075051    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348141    7.590434   20.144941    ( 0.0000,  0.0000,  0.0000)
 139 O     15.310832    2.554457   19.597098    ( 0.0000,  0.0000,  0.0000)
 140 O     11.709767    4.711855   19.587399    ( 0.0000,  0.0000,  0.0000)
 141 O      9.168170    0.224324   19.577269    ( 0.0000,  0.0000,  0.0000)
 142 O     12.875676    2.373924   20.656685    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218140    6.838243   19.586486    ( 0.0000,  0.0000,  0.0000)
 144 O     11.776205    8.946471   19.583526    ( 0.0000,  0.0000,  0.0000)
 145 O      9.236080    4.700045   19.566333    ( 0.0000,  0.0000,  0.0000)
 146 O     12.781068    6.725395   20.521530    ( 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  20:25:33  -3.98   +inf  -537.245184    3             
iter:   2  20:26:30  -5.28  -3.41  -537.239501    3             
iter:   3  20:27:27  -5.31  -3.57  -537.236650    3             
iter:   4  20:28:24  -4.98  -3.68  -537.236860    3             
iter:   5  20:29:21  -5.71  -3.72  -537.235629    3             
iter:   6  20:30:18  -5.49  -3.71  -537.234650    2             
iter:   7  20:31:15  -6.33  -4.02  -537.234702    2             
iter:   8  20:32:12  -6.01  -4.09  -537.234619    2             
iter:   9  20:33:09  -6.97  -4.30  -537.234555    2             
iter:  10  20:34:06  -6.89  -4.39  -537.234454    2             
iter:  11  20:35:03  -7.53  -4.61  -537.234453    2             

Converged after 11 iterations.

Dipole moment: (85.742575, -38.934406, -0.732526) |e|*Ang

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

Kinetic:       -1208.588648
Potential:     +905.738238
External:        +0.000000
XC:            -255.734207
Entropy (-ST):   -1.055301
Local:          +21.877815
--------------------------
Free energy:   -537.762103
Extrapolated:  -537.234453

Fermi level: -2.63582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77488    0.40034
  0   592     -2.68680    0.31238
  0   593     -2.64344    0.25952
  0   594     -2.59081    0.19467

  1   591     -2.76747    0.39430
  1   592     -2.71319    0.34216
  1   593     -2.69690    0.32406
  1   594     -2.63808    0.25283


No gap

Forces in eV/Ang:
  0 Cu   -0.00042    0.00049    0.03688
  1 Cu   -0.00433   -0.00018    0.04858
  2 Cu    0.00110   -0.00821    0.04163
  3 Cu    0.00765   -0.00114    0.02698
  4 Cu   -0.01780   -0.02471   -0.12092
  5 Cu   -0.00698    0.02968    0.03736
  6 Cu    0.02724   -0.00940   -0.02798
  7 Cu   -0.01045    0.00338   -0.07390
  8 Cu    0.00162    0.00122   -0.00054
  9 Cu   -0.00018   -0.00207    0.00148
 10 Cu    0.00236    0.00383    0.00075
 11 Cu    0.00073   -0.00272    0.00194
 12 Cu   -0.00199    0.00190    0.01255
 13 Cu   -0.00105   -0.00367    0.00212
 14 Cu   -0.00335   -0.00095    0.00482
 15 Cu   -0.00027    0.00304    0.00359
 16 Cu   -0.00036    0.00471    0.04787
 17 Cu    0.00923    0.00006    0.03632
 18 Cu    0.00800    0.00157    0.03604
 19 Cu   -0.00475   -0.00396    0.03370
 20 Cu   -0.01369   -0.03933   -0.04316
 21 Cu   -0.00186    0.02284   -0.10399
 22 Cu   -0.00624   -0.00367   -0.04854
 23 Cu   -0.00510   -0.00015   -0.00475
 24 Cu   -0.00391    0.00292   -0.00825
 25 Cu   -0.00184   -0.00484   -0.00178
 26 Cu   -0.00224    0.00172   -0.00691
 27 Cu    0.00180   -0.00031    0.01307
 28 Cu   -0.00032   -0.00052    0.00448
 29 Cu   -0.00739    0.00087    0.00332
 30 Cu    0.00620    0.00289    0.04589
 31 Cu    0.00308   -0.00443    0.04962
 32 Cu    0.00957    0.01849   -0.08625
 33 Cu   -0.00284   -0.02019   -0.09157
 34 Cu    0.00084    0.00033    0.00157
 35 Cu   -0.00047   -0.00180    0.00149
 36 Cu    0.00253    0.00042    0.00277
 37 Cu    0.00170   -0.00205    0.00020
 38 Cu   -0.00407    0.00882    0.04046
 39 Cu   -0.00365    0.00574    0.05192
 40 Cu   -0.00945   -0.00101   -0.10821
 41 Cu    0.00996   -0.00645   -0.08268
 42 Cu    0.01100    0.00607   -0.06612
 43 Cu    0.00225   -0.00136   -0.00044
 44 Cu   -0.00094   -0.00141   -0.00364
 45 Cu    0.00063    0.00193    0.00715
 46 Cu   -0.00023   -0.00080    0.01329
 47 Cu    0.00096    0.00450    0.00570
 48 H    -0.04219    0.06576   -0.03139
 49 H     0.00504    0.00072   -0.00270
 50 H    -0.09026   -0.00836    0.07668
 51 H    -0.01146   -0.01809    0.03121
 52 H    -0.04331    0.03744    0.20560
 53 H     0.03716    0.09577   -0.01213
 54 H    -0.01005    0.00035    0.02041
 55 H    -0.03624   -0.02237   -0.01330
 56 H    -0.05792    0.12093   -0.04253
 57 H    -0.00209    0.01480   -0.00438
 58 H     0.04103   -0.00128   -0.02738
 59 H     0.03456   -0.02654   -0.06022
 60 H     0.07183    0.00195    0.02660
 61 H     0.00351    0.00357   -0.05525
 62 H     0.00811    0.00904    0.00468
 63 H     0.01000    0.00642    0.03717
 64 H    -0.09287   -0.11913   -0.10674
 65 H    -0.03620    0.04089   -0.06993
 66 O     0.11993    0.06176   -0.07480
 67 O     0.13226    0.02882   -0.22046
 68 O     0.02966    0.00991   -0.06592
 69 O     0.08050   -0.09963    0.07229
 70 O     0.05198    0.01883    0.05222
 71 O     0.01242    0.01729    0.02515
 72 O    -0.07697   -0.14276   -0.01141
 73 O     0.09784    0.11647    0.06417
 74 Cu   -0.00071    0.00011    0.04082
 75 Cu   -0.00566   -0.00307    0.04697
 76 Cu   -0.00099   -0.00420    0.03962
 77 Cu    0.00124   -0.00577    0.02427
 78 Cu   -0.04122   -0.01084   -0.08836
 79 Cu   -0.01306    0.03283    0.03858
 80 Cu    0.00525   -0.02632   -0.07405
 81 Cu   -0.01374   -0.00024   -0.08122
 82 Cu   -0.00236    0.00137    0.00005
 83 Cu   -0.00590    0.00221    0.00137
 84 Cu   -0.00127    0.00252   -0.00561
 85 Cu    0.00067    0.00104   -0.00194
 86 Cu    0.00030    0.00147    0.00015
 87 Cu    0.00200   -0.00092    0.00075
 88 Cu    0.00377    0.00051    0.00634
 89 Cu    0.00106   -0.00247   -0.00054
 90 Cu    0.00007    0.00497    0.04858
 91 Cu    0.01066   -0.00039    0.03891
 92 Cu    0.00477    0.00518    0.03776
 93 Cu   -0.00605   -0.00067    0.03477
 94 Cu   -0.01470   -0.04194   -0.04683
 95 Cu   -0.00108    0.02164   -0.10088
 96 Cu   -0.02078    0.00490   -0.09228
 97 Cu   -0.00047    0.00137   -0.00133
 98 Cu    0.00346    0.00175   -0.00622
 99 Cu    0.00224    0.00013   -0.00205
100 Cu    0.00146    0.00242   -0.00445
101 Cu   -0.00231   -0.00257    0.00390
102 Cu   -0.00258    0.00090    0.00329
103 Cu    0.00178    0.00026   -0.00603
104 Cu   -0.00035    0.00071    0.04269
105 Cu    0.00135    0.00014    0.05212
106 Cu    0.00821    0.01476   -0.09192
107 Cu   -0.00385   -0.00768   -0.04784
108 Cu    0.00005    0.00323   -0.00284
109 Cu    0.00177   -0.00142   -0.00064
110 Cu    0.00390    0.00201    0.00590
111 Cu    0.00426    0.00080    0.00572
112 Cu   -0.00416    0.00755    0.03968
113 Cu   -0.00321    0.00516    0.05028
114 Cu   -0.00929   -0.02932   -0.07523
115 Cu    0.00512   -0.00578   -0.08343
116 Cu   -0.00348    0.00002   -0.03507
117 Cu   -0.00205   -0.00180   -0.00193
118 Cu    0.00117   -0.00264   -0.01014
119 Cu    0.00165    0.00113   -0.00194
120 Cu   -0.00025    0.00425    0.00222
121 Cu   -0.00150   -0.00406   -0.00433
122 H     0.01622   -0.04650    0.01789
123 H    -0.00150   -0.00075    0.00250
124 H    -0.02402    0.02203    0.00119
125 H    -0.03925    0.00203   -0.01006
126 H    -0.00379    0.00402   -0.03172
127 H    -0.04251   -0.02909   -0.01422
128 H     0.03133    0.04801    0.02295
129 H     0.00514   -0.01970   -0.00060
130 H     0.00748   -0.03868    0.00653
131 H    -0.00907    0.00502    0.00450
132 H    -0.04967    0.01618    0.04530
133 H    -0.07016   -0.00275   -0.00354
134 H     0.01631   -0.00021    0.00060
135 H    -0.02477   -0.07696    0.00275
136 H     0.01880   -0.00639    0.01247
137 H    -0.00046    0.06506    0.06152
138 H    -0.00735    0.04962    0.01159
139 O     0.02481   -0.06082    0.00665
140 O     0.08779    0.03607    0.06089
141 O     0.07430    0.05318   -0.00707
142 O    -0.06017   -0.02743   -0.02981
143 O     0.01366   -0.02143   -0.02748
144 O     0.12442    0.01528   -0.01008
145 O     0.04748    0.04963   -0.01482
146 O     0.04575   -0.14816    0.12932

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|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.139233    1.486501   14.204942    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444195    3.694814   14.175289    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741196    1.483192   14.200655    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007929    3.699717   14.173048    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277435    4.447462   16.312068    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990564    2.210063   16.324931    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696844    4.448567   16.249798    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431818    2.208393   16.273295    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730908    5.933382   14.190798    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014358    8.154916   14.186515    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292148    5.911243   14.201994    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579752    8.157377   14.173254    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574465    6.663160   16.242199    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289316    8.864043   16.273636    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004107    6.661026   16.287390    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300320    1.474536   14.193702    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586313    3.700219   14.200882    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165118    4.450441   16.232294    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580071    2.207864   16.379861    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159338    5.931355   14.173979    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443354    8.150948   14.173966    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719175    8.888453   16.255459    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434977    6.673336   16.279669    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147254    8.883171   16.245468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353807    1.718358   19.838441    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245194    2.978540   17.215770    ( 0.0000,  0.0000,  0.0000)
  50 H      6.805582    2.527067   19.997801    ( 0.0000,  0.0000,  0.0000)
  51 H      3.039453    4.649838   19.728175    ( 0.0000,  0.0000,  0.0000)
  52 H      4.234266    4.626422   18.685134    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735607    3.797004   19.690893    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392843    4.697468   18.557235    ( 0.0000,  0.0000,  0.0000)
  55 H      4.867931    1.605447   20.317734    ( 0.0000,  0.0000,  0.0000)
  56 H      4.824628    3.195935   20.374718    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368346    5.978018   19.688196    ( 0.0000,  0.0000,  0.0000)
  58 H      7.430205    6.948092   18.624122    ( 0.0000,  0.0000,  0.0000)
  59 H      6.788820    6.901053   20.112589    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058043    9.063006   19.681584    ( 0.0000,  0.0000,  0.0000)
  61 H      4.268233    9.040818   18.652419    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804990    8.255107   19.743717    ( 0.0000,  0.0000,  0.0000)
  63 H      1.239517    9.213152   18.597076    ( 0.0000,  0.0000,  0.0000)
  64 H      4.869223    6.050294   20.333553    ( 0.0000,  0.0000,  0.0000)
  65 H      4.854394    7.631991   20.373381    ( 0.0000,  0.0000,  0.0000)
  66 O      7.753509    2.571276   19.556773    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050653    4.662303   19.651171    ( 0.0000,  0.0000,  0.0000)
  68 O      1.315289    0.209940   19.582623    ( 0.0000,  0.0000,  0.0000)
  69 O      5.380357    2.399242   20.661390    ( 0.0000,  0.0000,  0.0000)
  70 O      7.694813    6.948579   19.586740    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063442    9.080445   19.633449    ( 0.0000,  0.0000,  0.0000)
  72 O      1.313735    4.663126   19.557649    ( 0.0000,  0.0000,  0.0000)
  73 O      5.397388    6.851374   20.679606    ( 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     8.847515    1.487907   14.206484    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148611    3.697983   14.186437    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451035    1.484478   14.197557    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722921    3.698010   14.171675    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995033    4.445078   16.317181    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704718    2.207528   16.316931    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.419875    4.450123   16.232776    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145416    2.204871   16.268150    ( 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    11.443068    5.934371   14.184930    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726043    8.154702   14.182843    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006765    5.909577   14.201796    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291422    8.154766   14.172371    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292694    6.658085   16.253640    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003821    8.859486   16.276110    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719095    6.661164   16.287486    ( 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    14.011529    1.470393   14.191785    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291998    3.696509   14.182211    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880425    4.453878   16.293426    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291183    2.207453   16.359204    ( 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     8.870781    5.923893   14.188422    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152101    8.153326   14.171209    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.433912    8.889657   16.248797    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152666    6.680056   16.269514    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856571    8.885350   16.244199    ( 0.0000,  0.0000,  0.0000)
 122 H      8.228399    1.764075   19.885933    ( 0.0000,  0.0000,  0.0000)
 123 H     13.964314    2.969172   17.208847    ( 0.0000,  0.0000,  0.0000)
 124 H     14.366031    2.488046   20.047522    ( 0.0000,  0.0000,  0.0000)
 125 H     10.606955    4.717698   19.609221    ( 0.0000,  0.0000,  0.0000)
 126 H     11.941736    4.667387   18.617168    ( 0.0000,  0.0000,  0.0000)
 127 H      8.647006    3.865483   19.659792    ( 0.0000,  0.0000,  0.0000)
 128 H     12.407914    1.577299   20.283150    ( 0.0000,  0.0000,  0.0000)
 129 H     12.357446    3.162507   20.323454    ( 0.0000,  0.0000,  0.0000)
 130 H      8.673901    5.521568   19.674422    ( 0.0000,  0.0000,  0.0000)
 131 H     15.053373    6.872236   18.598176    ( 0.0000,  0.0000,  0.0000)
 132 H     13.760947    6.734796   20.219715    ( 0.0000,  0.0000,  0.0000)
 133 H     10.753948    8.975543   19.633941    ( 0.0000,  0.0000,  0.0000)
 134 H     11.969175    8.996899   18.598409    ( 0.0000,  0.0000,  0.0000)
 135 H      8.610364    8.287145   19.690826    ( 0.0000,  0.0000,  0.0000)
 136 H      9.041133    9.357699   18.604638    ( 0.0000,  0.0000,  0.0000)
 137 H     12.274056    5.815902   20.076121    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348043    7.589026   20.158338    ( 0.0000,  0.0000,  0.0000)
 139 O     15.295193    2.546853   19.596505    ( 0.0000,  0.0000,  0.0000)
 140 O     11.723725    4.719386   19.597242    ( 0.0000,  0.0000,  0.0000)
 141 O      9.187060    0.230716   19.581300    ( 0.0000,  0.0000,  0.0000)
 142 O     12.861119    2.379750   20.657304    ( 0.0000,  0.0000,  0.0000)
 143 O     15.219291    6.834875   19.587288    ( 0.0000,  0.0000,  0.0000)
 144 O     11.787689    8.946277   19.584050    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248979    4.699664   19.557518    ( 0.0000,  0.0000,  0.0000)
 146 O     12.785446    6.713904   20.550253    ( 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  20:36:38  -2.83   +inf  -537.324771    4             
iter:   2  20:37:35  -3.78  -2.78  -537.289415    3             
iter:   3  20:38:32  -4.53  -2.84  -537.243861    3             
iter:   4  20:39:29  -3.93  -3.04  -537.214335    4             
iter:   5  20:40:27  -4.74  -3.18  -537.205231    2             
iter:   6  20:41:24  -4.89  -3.29  -537.201314    3             
iter:   7  20:42:21  -5.08  -3.50  -537.199764    3             
iter:   8  20:43:18  -5.50  -3.62  -537.198775    2             
iter:   9  20:44:15  -5.77  -3.81  -537.198770    2             
iter:  10  20:45:12  -6.16  -3.77  -537.198523    3             
iter:  11  20:46:09  -6.37  -4.02  -537.198437    2             
iter:  12  20:47:06  -5.95  -4.14  -537.198847    2             
iter:  13  20:48:03  -6.62  -4.04  -537.198619    2             
iter:  14  20:49:00  -6.27  -4.26  -537.198316    3             
iter:  15  20:49:57  -7.06  -4.46  -537.198350    2             
iter:  16  20:50:54  -7.62  -4.76  -537.198357    2             

Converged after 16 iterations.

Dipole moment: (86.576390, -39.589608, -0.747582) |e|*Ang

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

Kinetic:       -1211.394599
Potential:     +907.784096
External:        +0.000000
XC:            -254.949530
Entropy (-ST):   -1.055747
Local:          +21.889550
--------------------------
Free energy:   -537.726230
Extrapolated:  -537.198357

Fermi level: -2.64184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.78090    0.40034
  0   592     -2.69278    0.31234
  0   593     -2.64931    0.25934
  0   594     -2.59654    0.19433

  1   591     -2.77368    0.39447
  1   592     -2.71891    0.34184
  1   593     -2.70296    0.32411
  1   594     -2.64488    0.25381


No gap

Forces in eV/Ang:
  0 Cu   -0.00025    0.00004    0.03864
  1 Cu   -0.00445   -0.00073    0.04984
  2 Cu    0.00102   -0.00800    0.04289
  3 Cu    0.00736   -0.00146    0.02835
  4 Cu   -0.01930   -0.02527   -0.11170
  5 Cu   -0.00612    0.02768    0.04480
  6 Cu    0.02156   -0.00998   -0.02527
  7 Cu   -0.01264   -0.00013   -0.06601
  8 Cu    0.00237   -0.00250   -0.00296
  9 Cu   -0.00171   -0.00193   -0.00720
 10 Cu    0.00036    0.00665   -0.00179
 11 Cu    0.00708   -0.00048   -0.00101
 12 Cu    0.00323   -0.01106    0.00522
 13 Cu    0.01517   -0.00502   -0.01279
 14 Cu   -0.00313   -0.00010   -0.00611
 15 Cu   -0.00486    0.00013   -0.00983
 16 Cu   -0.00040    0.00528    0.04865
 17 Cu    0.00922    0.00062    0.03703
 18 Cu    0.00794    0.00198    0.03799
 19 Cu   -0.00455   -0.00357    0.03625
 20 Cu   -0.01699   -0.03932   -0.03321
 21 Cu   -0.00317    0.02466   -0.09071
 22 Cu   -0.01212   -0.00017   -0.04838
 23 Cu   -0.00687   -0.00730   -0.02251
 24 Cu   -0.00101    0.00231   -0.02142
 25 Cu    0.00086   -0.00944   -0.01806
 26 Cu   -0.00161   -0.00230   -0.01600
 27 Cu    0.00914   -0.00203   -0.00448
 28 Cu   -0.00213    0.00533    0.00071
 29 Cu   -0.00978    0.00951   -0.00285
 30 Cu    0.00614    0.00223    0.04713
 31 Cu    0.00359   -0.00485    0.04894
 32 Cu    0.00687    0.01699   -0.08573
 33 Cu   -0.00005   -0.01863   -0.08473
 34 Cu    0.00194    0.00496    0.00220
 35 Cu    0.00064    0.00003    0.00652
 36 Cu   -0.00747   -0.00125   -0.00431
 37 Cu   -0.00071   -0.00045    0.00807
 38 Cu   -0.00461    0.00864    0.04192
 39 Cu   -0.00320    0.00593    0.05407
 40 Cu   -0.00646    0.00006   -0.10197
 41 Cu    0.01170   -0.00847   -0.07037
 42 Cu    0.01486    0.00699   -0.05404
 43 Cu   -0.00280   -0.00448   -0.00247
 44 Cu   -0.00604    0.00322   -0.00971
 45 Cu    0.00211    0.00124   -0.00638
 46 Cu   -0.00549    0.00142    0.00284
 47 Cu   -0.00405    0.00070   -0.00407
 48 H     0.19951   -0.38503    0.11088
 49 H     0.00373   -0.00070    0.00037
 50 H     0.39801   -0.01560   -0.14939
 51 H     0.07153   -0.03055   -0.02016
 52 H     0.02203   -0.00535   -0.39508
 53 H    -0.07800   -0.15118    0.01640
 54 H    -0.02288   -0.02777    0.15899
 55 H     0.08039    0.13688    0.04554
 56 H     0.29020   -0.38444    0.11930
 57 H     0.00347    0.00591    0.00519
 58 H    -0.04479   -0.00949    0.19778
 59 H    -0.30289    0.03722   -0.13631
 60 H    -0.17184   -0.00605   -0.00552
 61 H    -0.12095    0.03199    0.33399
 62 H     0.01841    0.02472    0.00979
 63 H     0.00075    0.04763   -0.21294
 64 H     0.33342    0.36654    0.21847
 65 H     0.01363    0.20543   -0.03777
 66 O    -0.51282    0.09165    0.13399
 67 O    -0.00612   -0.00579    0.43190
 68 O     0.03579   -0.06567    0.18893
 69 O    -0.57328    0.27026   -0.20518
 70 O     0.42797    0.02198   -0.18482
 71 O     0.35485    0.00856   -0.36803
 72 O     0.08348    0.18610   -0.18883
 73 O    -0.54979   -0.61478   -0.17564
 74 Cu   -0.00052    0.00038    0.04112
 75 Cu   -0.00579   -0.00290    0.04738
 76 Cu   -0.00058   -0.00435    0.03934
 77 Cu    0.00224   -0.00588    0.02343
 78 Cu   -0.03591   -0.01181   -0.08873
 79 Cu   -0.01071    0.03260    0.03774
 80 Cu    0.00537   -0.02505   -0.06987
 81 Cu   -0.01311    0.00032   -0.07822
 82 Cu   -0.00300    0.00126    0.00361
 83 Cu   -0.00630    0.00482    0.00940
 84 Cu    0.00033    0.00376   -0.01828
 85 Cu   -0.00057    0.00389   -0.01799
 86 Cu    0.00831    0.00435    0.00081
 87 Cu    0.00442   -0.00242    0.01113
 88 Cu    0.00533   -0.00128    0.01195
 89 Cu   -0.00281   -0.00379    0.00468
 90 Cu   -0.00060    0.00443    0.04957
 91 Cu    0.01017   -0.00059    0.04023
 92 Cu    0.00535    0.00466    0.03720
 93 Cu   -0.00650   -0.00081    0.03419
 94 Cu   -0.01455   -0.04138   -0.04154
 95 Cu    0.00034    0.02176   -0.09502
 96 Cu   -0.01956    0.00643   -0.08601
 97 Cu    0.00164   -0.00109   -0.00674
 98 Cu    0.00483   -0.00354   -0.01267
 99 Cu    0.00069    0.00037   -0.00773
100 Cu    0.00012    0.00195   -0.00237
101 Cu   -0.00310   -0.00475   -0.00783
102 Cu   -0.00284   -0.00040   -0.00306
103 Cu    0.00509    0.00403   -0.01494
104 Cu   -0.00114    0.00131    0.04353
105 Cu    0.00046    0.00029    0.05298
106 Cu    0.00921    0.01565   -0.08865
107 Cu   -0.00515   -0.00808   -0.05516
108 Cu    0.00021    0.00139   -0.00971
109 Cu    0.00161    0.00247   -0.00370
110 Cu    0.00053    0.00147    0.02467
111 Cu    0.00212    0.00352    0.01055
112 Cu   -0.00340    0.00768    0.03911
113 Cu   -0.00288    0.00540    0.05026
114 Cu   -0.01133   -0.02482   -0.07610
115 Cu    0.00733   -0.00473   -0.08164
116 Cu   -0.00095    0.00311   -0.03943
117 Cu   -0.00408   -0.00592    0.00736
118 Cu   -0.00026   -0.00102   -0.01330
119 Cu    0.00129   -0.00281    0.00433
120 Cu   -0.00173    0.00879   -0.00026
121 Cu    0.00378   -0.00067    0.00902
122 H     0.04675   -0.08416    0.04583
123 H    -0.00596   -0.00143   -0.00096
124 H     0.18005   -0.00147   -0.10457
125 H     0.09496    0.04418    0.11138
126 H    -0.00899    0.02826    0.34170
127 H     0.00326   -0.08196   -0.03075
128 H    -0.08187   -0.12427   -0.06272
129 H    -0.19150    0.26258   -0.12322
130 H     0.08507   -0.03184   -0.00534
131 H     0.00504    0.00087    0.08591
132 H     0.04531   -0.02916    0.04747
133 H     0.00419   -0.02096    0.03115
134 H     0.01892   -0.03286    0.21757
135 H     0.03394    0.03054    0.02320
136 H     0.10845   -0.11305    0.52523
137 H     0.03429   -0.00123    0.13059
138 H     0.17874   -0.27527    0.20106
139 O    -0.49539    0.42164   -0.03426
140 O    -0.15984   -0.02611   -0.49507
141 O    -0.08540    0.03433   -0.56782
142 O     0.31273   -0.14167    0.19472
143 O     0.00694    0.00941   -0.12639
144 O     0.05604    0.00202   -0.24915
145 O     0.00251    0.06133    0.02078
146 O    -0.28160    0.33271    0.02577

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|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138367    1.485720   14.204133    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443372    3.694241   14.173050    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741189    1.483755   14.198699    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009281    3.699938   14.171322    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277610    4.446155   16.309972    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991327    2.209839   16.321491    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696227    4.448253   16.244887    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430835    2.207488   16.270730    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730407    5.932745   14.187252    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015031    8.154815   14.183474    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292941    5.910412   14.199332    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580656    8.156703   14.171913    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575031    6.662507   16.238889    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289085    8.864088   16.271201    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003422    6.661372   16.283024    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301418    1.475062   14.192755    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587851    3.700136   14.202139    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164022    4.449116   16.230353    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579773    2.207676   16.381534    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158062    5.930454   14.172819    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442161    8.151180   14.172002    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718268    8.887891   16.250636    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433758    6.672873   16.276124    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146006    8.882258   16.244272    ( 0.0000,  0.0000,  0.0000)
  48 H      0.369696    1.714593   19.840404    ( 0.0000,  0.0000,  0.0000)
  49 H      6.243250    2.977971   17.215587    ( 0.0000,  0.0000,  0.0000)
  50 H      6.796589    2.520313   19.993313    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033319    4.642268   19.717891    ( 0.0000,  0.0000,  0.0000)
  52 H      4.221993    4.602226   18.667818    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735775    3.793065   19.691453    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387562    4.702228   18.557485    ( 0.0000,  0.0000,  0.0000)
  55 H      4.849490    1.597242   20.312998    ( 0.0000,  0.0000,  0.0000)
  56 H      4.801340    3.176527   20.363787    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369535    5.979283   19.688754    ( 0.0000,  0.0000,  0.0000)
  58 H      7.401574    6.948519   18.631863    ( 0.0000,  0.0000,  0.0000)
  59 H      6.749865    6.903825   20.099115    ( 0.0000,  0.0000,  0.0000)
  60 H      3.046717    9.052906   19.670413    ( 0.0000,  0.0000,  0.0000)
  61 H      4.256515    9.040329   18.648243    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802524    8.255002   19.744804    ( 0.0000,  0.0000,  0.0000)
  63 H      1.238784    9.215006   18.594087    ( 0.0000,  0.0000,  0.0000)
  64 H      4.855084    6.035289   20.351988    ( 0.0000,  0.0000,  0.0000)
  65 H      4.835806    7.622900   20.382077    ( 0.0000,  0.0000,  0.0000)
  66 O      7.730183    2.567195   19.558901    ( 0.0000,  0.0000,  0.0000)
  67 O      4.043205    4.650126   19.645231    ( 0.0000,  0.0000,  0.0000)
  68 O      1.315323    0.208469   19.584441    ( 0.0000,  0.0000,  0.0000)
  69 O      5.349501    2.393024   20.657315    ( 0.0000,  0.0000,  0.0000)
  70 O      7.675692    6.950804   19.588688    ( 0.0000,  0.0000,  0.0000)
  71 O      4.057368    9.071882   19.623120    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310888    4.673218   19.555598    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369944    6.832549   20.683185    ( 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     8.847890    1.487711   14.207167    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148578    3.697817   14.188338    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450902    1.484381   14.196500    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722368    3.697682   14.170118    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995973    4.444925   16.316637    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704699    2.206805   16.317413    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420897    4.449638   16.232852    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145581    2.204410   16.269089    ( 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    11.443031    5.933539   14.184169    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725559    8.153864   14.181752    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005846    5.908975   14.200530    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290431    8.154262   14.171922    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292435    6.657290   16.251782    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003767    8.859216   16.275116    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719934    6.661400   16.286834    ( 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    14.010825    1.469910   14.191118    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291048    3.695975   14.181463    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880745    4.453467   16.298063    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290718    2.206842   16.358979    ( 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     8.871510    5.922366   14.189881    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151910    8.153136   14.170843    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434484    8.889096   16.248707    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153590    6.680269   16.268979    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857433    8.885489   16.244580    ( 0.0000,  0.0000,  0.0000)
 122 H      8.208483    1.759108   19.883822    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963248    2.968986   17.208199    ( 0.0000,  0.0000,  0.0000)
 124 H     14.381335    2.487080   20.041697    ( 0.0000,  0.0000,  0.0000)
 125 H     10.610164    4.718597   19.617492    ( 0.0000,  0.0000,  0.0000)
 126 H     11.936738    4.658162   18.618834    ( 0.0000,  0.0000,  0.0000)
 127 H      8.639343    3.866888   19.662724    ( 0.0000,  0.0000,  0.0000)
 128 H     12.410115    1.572327   20.283413    ( 0.0000,  0.0000,  0.0000)
 129 H     12.359323    3.161361   20.324831    ( 0.0000,  0.0000,  0.0000)
 130 H      8.666232    5.522015   19.677516    ( 0.0000,  0.0000,  0.0000)
 131 H     15.057010    6.875581   18.598215    ( 0.0000,  0.0000,  0.0000)
 132 H     13.764749    6.735268   20.206435    ( 0.0000,  0.0000,  0.0000)
 133 H     10.748661    8.970233   19.639271    ( 0.0000,  0.0000,  0.0000)
 134 H     11.961708    8.991025   18.602164    ( 0.0000,  0.0000,  0.0000)
 135 H      8.589237    8.291955   19.695431    ( 0.0000,  0.0000,  0.0000)
 136 H      9.035469    9.347668   18.610350    ( 0.0000,  0.0000,  0.0000)
 137 H     12.274946    5.819092   20.075330    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348115    7.590068   20.148429    ( 0.0000,  0.0000,  0.0000)
 139 O     15.306761    2.552478   19.596944    ( 0.0000,  0.0000,  0.0000)
 140 O     11.713401    4.713815   19.589961    ( 0.0000,  0.0000,  0.0000)
 141 O      9.173087    0.225988   19.578319    ( 0.0000,  0.0000,  0.0000)
 142 O     12.871886    2.375441   20.656846    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218440    6.837366   19.586694    ( 0.0000,  0.0000,  0.0000)
 144 O     11.779195    8.946421   19.583662    ( 0.0000,  0.0000,  0.0000)
 145 O      9.239438    4.699946   19.564038    ( 0.0000,  0.0000,  0.0000)
 146 O     12.782208    6.722404   20.529007    ( 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  20:52:29  -3.10   +inf  -537.351293    4             
iter:   2  20:53:26  -3.86  -2.82  -537.313016    3             
iter:   3  20:54:24  -4.62  -2.91  -537.273476    3             
iter:   4  20:55:21  -4.16  -3.15  -537.249719    4             
iter:   5  20:56:18  -4.84  -3.27  -537.244216    3             
iter:   6  20:57:15  -5.14  -3.36  -537.241462    3             
iter:   7  20:58:12  -5.20  -3.55  -537.240937    3             
iter:   8  20:59:09  -5.75  -3.71  -537.240384    3             
iter:   9  21:00:06  -5.92  -3.89  -537.240729    2             
iter:  10  21:01:03  -6.16  -3.83  -537.239939    2             
iter:  11  21:02:00  -6.72  -4.13  -537.239791    2             
iter:  12  21:02:57  -6.12  -4.22  -537.239705    2             
iter:  13  21:03:54  -6.67  -4.15  -537.239806    2             
iter:  14  21:04:51  -6.42  -4.36  -537.239890    2             
iter:  15  21:05:48  -7.18  -4.52  -537.239764    2             
iter:  16  21:06:45  -7.75  -4.82  -537.239763    2             

Converged after 16 iterations.

Dipole moment: (85.982017, -39.118213, -0.738576) |e|*Ang

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

Kinetic:       -1209.628505
Potential:     +906.533837
External:        +0.000000
XC:            -255.495725
Entropy (-ST):   -1.055367
Local:          +21.878314
--------------------------
Free energy:   -537.767447
Extrapolated:  -537.239763

Fermi level: -2.63854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77764    0.40038
  0   592     -2.68947    0.31233
  0   593     -2.64617    0.25954
  0   594     -2.59345    0.19458

  1   591     -2.77024    0.39435
  1   592     -2.71583    0.34207
  1   593     -2.69955    0.32398
  1   594     -2.64101    0.25308


No gap

Forces in eV/Ang:
  0 Cu   -0.00129    0.00029    0.03633
  1 Cu   -0.00507   -0.00072    0.04773
  2 Cu    0.00088   -0.00806    0.04041
  3 Cu    0.00669   -0.00170    0.02562
  4 Cu   -0.01852   -0.02506   -0.11903
  5 Cu   -0.00685    0.02886    0.03803
  6 Cu    0.02603   -0.00976   -0.02669
  7 Cu   -0.01095    0.00164   -0.07165
  8 Cu    0.00161   -0.00015    0.00219
  9 Cu   -0.00076   -0.00179    0.00126
 10 Cu    0.00163    0.00422   -0.00056
 11 Cu    0.00308   -0.00142    0.00170
 12 Cu    0.00157   -0.00204    0.00953
 13 Cu    0.00279   -0.00258    0.00313
 14 Cu   -0.00508   -0.00172    0.00345
 15 Cu   -0.00385    0.00231    0.00203
 16 Cu   -0.00048    0.00501    0.04738
 17 Cu    0.00920    0.00030    0.03635
 18 Cu    0.00710    0.00173    0.03525
 19 Cu   -0.00536   -0.00346    0.03383
 20 Cu   -0.01460   -0.03904   -0.03936
 21 Cu   -0.00223    0.02429   -0.09990
 22 Cu   -0.00762   -0.00208   -0.04757
 23 Cu   -0.00493   -0.00199   -0.00839
 24 Cu   -0.00275    0.00211   -0.01312
 25 Cu   -0.00064   -0.00596   -0.00613
 26 Cu   -0.00130   -0.00000   -0.01095
 27 Cu    0.00365   -0.00355    0.00426
 28 Cu   -0.00060    0.00094    0.00547
 29 Cu   -0.00856    0.00311   -0.00028
 30 Cu    0.00569    0.00266    0.04589
 31 Cu    0.00344   -0.00459    0.04900
 32 Cu    0.00933    0.01739   -0.08528
 33 Cu   -0.00241   -0.02010   -0.09139
 34 Cu    0.00157    0.00150    0.00026
 35 Cu    0.00009   -0.00065    0.00403
 36 Cu   -0.00134    0.00033    0.00214
 37 Cu    0.00120    0.00010    0.00357
 38 Cu   -0.00465    0.00857    0.03933
 39 Cu   -0.00419    0.00619    0.05118
 40 Cu   -0.00863   -0.00034   -0.10810
 41 Cu    0.01077   -0.00678   -0.07962
 42 Cu    0.01212    0.00669   -0.06394
 43 Cu    0.00111   -0.00241    0.00159
 44 Cu   -0.00212   -0.00005   -0.00389
 45 Cu   -0.00195    0.00079    0.00739
 46 Cu   -0.00409    0.00012    0.01207
 47 Cu   -0.00142    0.00327    0.00327
 48 H     0.01733   -0.04750    0.00612
 49 H     0.00426    0.00021   -0.00054
 50 H     0.04599   -0.00903    0.01346
 51 H     0.00856   -0.02219    0.02060
 52 H    -0.02711    0.02614    0.05532
 53 H     0.01018    0.03398   -0.00351
 54 H    -0.01206   -0.00781    0.05737
 55 H    -0.00493    0.02023    0.00342
 56 H     0.03684   -0.01233    0.00437
 57 H    -0.00131    0.01305   -0.00009
 58 H     0.02397   -0.00243    0.03074
 59 H    -0.04830   -0.00869   -0.07931
 60 H     0.00901    0.00101    0.02110
 61 H    -0.02779    0.01010    0.04898
 62 H     0.01074    0.01192    0.00652
 63 H     0.00788    0.01596   -0.02555
 64 H     0.02098    0.01711   -0.02222
 65 H    -0.02395    0.08508   -0.06144
 66 O    -0.07083    0.05656   -0.01797
 67 O     0.09380    0.00453   -0.04869
 68 O     0.03486   -0.01698   -0.00224
 69 O    -0.09810   -0.00343   -0.00568
 70 O     0.14846    0.02752   -0.01807
 71 O     0.09181    0.01517   -0.06975
 72 O    -0.03930   -0.06085   -0.05740
 73 O    -0.09911   -0.08367    0.01743
 74 Cu    0.00000    0.00047    0.04127
 75 Cu   -0.00496   -0.00298    0.04707
 76 Cu   -0.00065   -0.00412    0.03990
 77 Cu    0.00216   -0.00573    0.02402
 78 Cu   -0.03936   -0.01135   -0.08831
 79 Cu   -0.01201    0.03259    0.03910
 80 Cu    0.00433   -0.02611   -0.07416
 81 Cu   -0.01407    0.00013   -0.08087
 82 Cu   -0.00173    0.00093   -0.00014
 83 Cu   -0.00612    0.00287    0.00398
 84 Cu   -0.00140    0.00249   -0.00920
 85 Cu   -0.00040    0.00144   -0.00692
 86 Cu    0.00377    0.00044    0.00118
 87 Cu    0.00406   -0.00058    0.00179
 88 Cu    0.00349   -0.00147    0.01070
 89 Cu    0.00065   -0.00155   -0.00174
 90 Cu    0.00029    0.00442    0.04824
 91 Cu    0.01082   -0.00021    0.03797
 92 Cu    0.00552    0.00473    0.03769
 93 Cu   -0.00554   -0.00073    0.03457
 94 Cu   -0.01543   -0.04174   -0.04626
 95 Cu   -0.00103    0.02158   -0.09969
 96 Cu   -0.02124    0.00519   -0.09207
 97 Cu   -0.00060    0.00098   -0.00435
 98 Cu    0.00329    0.00068   -0.00842
 99 Cu    0.00136    0.00043   -0.00338
100 Cu    0.00086    0.00290   -0.00107
101 Cu   -0.00060   -0.00298    0.00197
102 Cu   -0.00106    0.00151    0.00139
103 Cu    0.00368    0.00152   -0.00318
104 Cu    0.00015    0.00123    0.04240
105 Cu    0.00109   -0.00006    0.05112
106 Cu    0.00804    0.01494   -0.09266
107 Cu   -0.00332   -0.00827   -0.04932
108 Cu   -0.00019    0.00216   -0.00266
109 Cu    0.00183   -0.00069    0.00115
110 Cu    0.00301    0.00152    0.00750
111 Cu    0.00347    0.00169    0.00422
112 Cu   -0.00350    0.00751    0.03915
113 Cu   -0.00270    0.00512    0.05043
114 Cu   -0.00958   -0.02762   -0.07417
115 Cu    0.00586   -0.00534   -0.08238
116 Cu   -0.00197    0.00096   -0.03570
117 Cu   -0.00283   -0.00247    0.00157
118 Cu    0.00015   -0.00213   -0.01195
119 Cu    0.00257    0.00097    0.00101
120 Cu   -0.00067    0.00381   -0.00040
121 Cu    0.00124   -0.00191    0.00060
122 H     0.02530   -0.05683    0.02563
123 H    -0.00249   -0.00068    0.00274
124 H     0.02978    0.01595   -0.02456
125 H     0.00062    0.01331    0.02175
126 H    -0.00487    0.01309    0.06816
127 H    -0.02987   -0.04097   -0.01728
128 H     0.00243    0.00395    0.00182
129 H    -0.04532    0.05278   -0.03075
130 H     0.02796   -0.03759    0.00401
131 H    -0.00623    0.00403    0.02700
132 H    -0.02512    0.00329    0.04610
133 H    -0.04927   -0.00852    0.00560
134 H     0.01839   -0.00968    0.05854
135 H    -0.00897   -0.05049    0.00738
136 H     0.04126   -0.03360    0.15059
137 H     0.00943    0.04707    0.07836
138 H     0.04260   -0.03791    0.06108
139 O    -0.11198    0.06249    0.00319
140 O     0.01927    0.02270   -0.08825
141 O     0.02080    0.05562   -0.16548
142 O     0.03535   -0.05869    0.02885
143 O     0.01036   -0.00831   -0.05243
144 O     0.11191   -0.00473   -0.07778
145 O     0.02846    0.05391    0.00343
146 O    -0.04556   -0.01976    0.08718

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|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.139102    1.486216   14.205017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443786    3.694509   14.174814    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741159    1.483606   14.200116    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008503    3.699497   14.172752    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277498    4.446370   16.312350    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991074    2.209562   16.324350    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695920    4.448179   16.248580    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430995    2.208252   16.272859    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730273    5.932902   14.189301    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014225    8.154690   14.184671    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292014    5.910283   14.200779    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579697    8.156893   14.171698    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574714    6.662337   16.241785    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288894    8.863833   16.273541    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002864    6.660995   16.287203    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300579    1.474723   14.193351    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586746    3.700226   14.202111    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164485    4.450115   16.232068    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580173    2.207211   16.379960    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159069    5.930927   14.173961    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442660    8.150888   14.173063    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718372    8.888045   16.254593    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434059    6.672989   16.280397    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146566    8.882984   16.245716    ( 0.0000,  0.0000,  0.0000)
  48 H      0.364250    1.714235   19.839028    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245933    2.977662   17.215533    ( 0.0000,  0.0000,  0.0000)
  50 H      6.803250    2.517630   19.999263    ( 0.0000,  0.0000,  0.0000)
  51 H      3.040761    4.641547   19.721773    ( 0.0000,  0.0000,  0.0000)
  52 H      4.225082    4.621210   18.670266    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736105    3.797809   19.691367    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388521    4.699178   18.559232    ( 0.0000,  0.0000,  0.0000)
  55 H      4.855664    1.599819   20.313342    ( 0.0000,  0.0000,  0.0000)
  56 H      4.816804    3.183885   20.368129    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369928    5.979665   19.687787    ( 0.0000,  0.0000,  0.0000)
  58 H      7.421602    6.947041   18.629181    ( 0.0000,  0.0000,  0.0000)
  59 H      6.764394    6.900458   20.093656    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054289    9.057721   19.676516    ( 0.0000,  0.0000,  0.0000)
  61 H      4.258689    9.036860   18.648419    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807107    8.258978   19.741744    ( 0.0000,  0.0000,  0.0000)
  63 H      1.245007    9.216210   18.594902    ( 0.0000,  0.0000,  0.0000)
  64 H      4.861423    6.044434   20.321845    ( 0.0000,  0.0000,  0.0000)
  65 H      4.841272    7.634907   20.353232    ( 0.0000,  0.0000,  0.0000)
  66 O      7.732336    2.566345   19.560461    ( 0.0000,  0.0000,  0.0000)
  67 O      4.046833    4.652659   19.649641    ( 0.0000,  0.0000,  0.0000)
  68 O      1.316990    0.204634   19.580610    ( 0.0000,  0.0000,  0.0000)
  69 O      5.352290    2.397950   20.661849    ( 0.0000,  0.0000,  0.0000)
  70 O      7.687247    6.951605   19.589511    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068698    9.072819   19.620388    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310307    4.664659   19.554066    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367746    6.833768   20.673351    ( 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     8.847369    1.487858   14.206129    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147657    3.698242   14.187642    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451006    1.484703   14.196276    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722710    3.697939   14.170497    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995766    4.444840   16.317444    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705227    2.207017   16.317572    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420334    4.449555   16.233401    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145523    2.204286   16.267895    ( 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    11.443063    5.934170   14.184093    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726299    8.154379   14.181801    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006570    5.909318   14.201298    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291190    8.154827   14.172234    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292450    6.657416   16.253427    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003645    8.859304   16.276224    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719661    6.661168   16.287431    ( 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    14.011446    1.470339   14.191495    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291899    3.696360   14.182192    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880574    4.453618   16.297661    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291475    2.207327   16.359811    ( 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     8.870547    5.922819   14.189610    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152028    8.152965   14.169757    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434287    8.889320   16.248757    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152768    6.680243   16.269344    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856980    8.884947   16.243507    ( 0.0000,  0.0000,  0.0000)
 122 H      8.217622    1.757503   19.883844    ( 0.0000,  0.0000,  0.0000)
 123 H     13.964056    2.968624   17.209493    ( 0.0000,  0.0000,  0.0000)
 124 H     14.376920    2.488126   20.043826    ( 0.0000,  0.0000,  0.0000)
 125 H     10.608459    4.716371   19.614732    ( 0.0000,  0.0000,  0.0000)
 126 H     11.936014    4.661699   18.619031    ( 0.0000,  0.0000,  0.0000)
 127 H      8.637467    3.862142   19.657736    ( 0.0000,  0.0000,  0.0000)
 128 H     12.412035    1.572653   20.282300    ( 0.0000,  0.0000,  0.0000)
 129 H     12.359027    3.160866   20.320513    ( 0.0000,  0.0000,  0.0000)
 130 H      8.667336    5.515999   19.676562    ( 0.0000,  0.0000,  0.0000)
 131 H     15.054858    6.876175   18.597085    ( 0.0000,  0.0000,  0.0000)
 132 H     13.762835    6.738806   20.216811    ( 0.0000,  0.0000,  0.0000)
 133 H     10.750573    8.970293   19.635755    ( 0.0000,  0.0000,  0.0000)
 134 H     11.967385    8.992026   18.600407    ( 0.0000,  0.0000,  0.0000)
 135 H      8.602320    8.285012   19.693520    ( 0.0000,  0.0000,  0.0000)
 136 H      9.041214    9.346777   18.611200    ( 0.0000,  0.0000,  0.0000)
 137 H     12.279091    5.825879   20.084440    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351692    7.589649   20.157627    ( 0.0000,  0.0000,  0.0000)
 139 O     15.294917    2.553479   19.597826    ( 0.0000,  0.0000,  0.0000)
 140 O     11.717295    4.716774   19.591751    ( 0.0000,  0.0000,  0.0000)
 141 O      9.181109    0.226805   19.573369    ( 0.0000,  0.0000,  0.0000)
 142 O     12.868407    2.376165   20.657239    ( 0.0000,  0.0000,  0.0000)
 143 O     15.219080    6.839339   19.584180    ( 0.0000,  0.0000,  0.0000)
 144 O     11.787148    8.943036   19.581190    ( 0.0000,  0.0000,  0.0000)
 145 O      9.239412    4.698426   19.558968    ( 0.0000,  0.0000,  0.0000)
 146 O     12.785587    6.720308   20.550590    ( 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  21:08:21  -3.42   +inf  -537.283435    3             
iter:   2  21:09:18  -4.37  -3.04  -537.263521    3             
iter:   3  21:10:15  -4.92  -3.13  -537.255452    3             
iter:   4  21:11:12  -4.85  -3.28  -537.248440    3             
iter:   5  21:12:09  -4.93  -3.49  -537.244942    3             
iter:   6  21:13:06  -5.58  -3.61  -537.244313    3             
iter:   7  21:14:03  -5.56  -3.72  -537.243903    3             
iter:   8  21:15:00  -5.83  -3.98  -537.244043    2             
iter:   9  21:15:57  -6.20  -4.06  -537.243766    2             
iter:  10  21:16:54  -6.37  -4.16  -537.243601    2             
iter:  11  21:17:51  -7.27  -4.33  -537.243575    2             
iter:  12  21:18:48  -6.82  -4.44  -537.243479    2             
iter:  13  21:19:45  -7.05  -4.42  -537.243491    2             
iter:  14  21:20:42  -7.52  -4.63  -537.243518    2             

Converged after 14 iterations.

Dipole moment: (86.733161, -38.861286, -0.751848) |e|*Ang

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

Kinetic:       -1209.320484
Potential:     +906.303011
External:        +0.000000
XC:            -255.577132
Entropy (-ST):   -1.055517
Local:          +21.878845
--------------------------
Free energy:   -537.771277
Extrapolated:  -537.243518

Fermi level: -2.64311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.78190    0.40013
  0   592     -2.69440    0.31274
  0   593     -2.65053    0.25927
  0   594     -2.59781    0.19432

  1   591     -2.77499    0.39449
  1   592     -2.72008    0.34173
  1   593     -2.70412    0.32398
  1   594     -2.64594    0.25354


No gap

Forces in eV/Ang:
  0 Cu   -0.00058   -0.00014    0.03859
  1 Cu   -0.00452   -0.00065    0.04958
  2 Cu    0.00077   -0.00815    0.04278
  3 Cu    0.00700   -0.00151    0.02810
  4 Cu   -0.01908   -0.02496   -0.11325
  5 Cu   -0.00645    0.02813    0.04339
  6 Cu    0.02385   -0.00957   -0.02441
  7 Cu   -0.01219    0.00079   -0.06834
  8 Cu    0.00115   -0.00180   -0.00384
  9 Cu   -0.00080   -0.00170   -0.00606
 10 Cu    0.00059    0.00352   -0.00089
 11 Cu    0.00398    0.00054    0.00052
 12 Cu    0.00203   -0.00313    0.00253
 13 Cu    0.00951   -0.00295   -0.01147
 14 Cu    0.00011    0.00089   -0.00672
 15 Cu   -0.00224   -0.00102   -0.00915
 16 Cu   -0.00015    0.00547    0.04882
 17 Cu    0.00929    0.00026    0.03733
 18 Cu    0.00774    0.00211    0.03750
 19 Cu   -0.00471   -0.00357    0.03579
 20 Cu   -0.01665   -0.04027   -0.03742
 21 Cu   -0.00323    0.02402   -0.09408
 22 Cu   -0.00979   -0.00124   -0.04729
 23 Cu   -0.00463   -0.00438   -0.01291
 24 Cu   -0.00087    0.00191   -0.01117
 25 Cu    0.00015   -0.00435   -0.00785
 26 Cu   -0.00157   -0.00258   -0.00641
 27 Cu    0.00356   -0.00114   -0.00675
 28 Cu   -0.00045    0.00070   -0.00604
 29 Cu   -0.00523    0.00541   -0.01073
 30 Cu    0.00600    0.00213    0.04720
 31 Cu    0.00379   -0.00457    0.04967
 32 Cu    0.00739    0.01749   -0.08704
 33 Cu   -0.00108   -0.01935   -0.08610
 34 Cu    0.00147    0.00176    0.00127
 35 Cu    0.00059   -0.00020    0.00350
 36 Cu   -0.00585   -0.00222   -0.00744
 37 Cu    0.00019    0.00059    0.00066
 38 Cu   -0.00483    0.00872    0.04163
 39 Cu   -0.00355    0.00607    0.05370
 40 Cu   -0.00777   -0.00076   -0.10391
 41 Cu    0.01065   -0.00825   -0.07482
 42 Cu    0.01306    0.00670   -0.05720
 43 Cu   -0.00229   -0.00242   -0.00221
 44 Cu   -0.00326    0.00188   -0.00486
 45 Cu   -0.00021    0.00087   -0.01376
 46 Cu   -0.00351    0.00201   -0.00196
 47 Cu   -0.00356   -0.00016   -0.00613
 48 H    -0.08615    0.08463   -0.02820
 49 H     0.00257   -0.00141    0.00163
 50 H    -0.01620   -0.00479    0.04376
 51 H    -0.09987   -0.02273    0.03686
 52 H    -0.04000    0.00875    0.09664
 53 H    -0.11089   -0.15172    0.01075
 54 H    -0.00934   -0.02458   -0.04881
 55 H     0.01012    0.11676    0.01782
 56 H    -0.09586    0.09575   -0.06235
 57 H    -0.04750    0.06806   -0.01427
 58 H     0.01935   -0.00078    0.06952
 59 H    -0.16263    0.01245   -0.02286
 60 H     0.15521   -0.01169    0.00356
 61 H     0.01106    0.01321   -0.14432
 62 H    -0.12919   -0.22545    0.03347
 63 H    -0.01271    0.01754   -0.18961
 64 H    -0.07203   -0.10011   -0.01280
 65 H     0.15914   -0.20585    0.08057
 66 O     0.07169   -0.05221   -0.01340
 67 O     0.20533    0.00089   -0.16067
 68 O     0.21071    0.27629    0.14869
 69 O     0.02139   -0.22241    0.03571
 70 O     0.21283    0.01832   -0.11146
 71 O    -0.13087    0.03730    0.12279
 72 O     0.09238    0.21757    0.03768
 73 O    -0.14245    0.32948   -0.08253
 74 Cu   -0.00015    0.00021    0.04146
 75 Cu   -0.00556   -0.00278    0.04763
 76 Cu   -0.00038   -0.00440    0.04009
 77 Cu    0.00242   -0.00563    0.02400
 78 Cu   -0.03858   -0.01046   -0.08911
 79 Cu   -0.01140    0.03301    0.03567
 80 Cu    0.00549   -0.02532   -0.07165
 81 Cu   -0.01288    0.00034   -0.08078
 82 Cu   -0.00131   -0.00030    0.00283
 83 Cu   -0.00160    0.00406    0.00718
 84 Cu    0.00009    0.00178   -0.00924
 85 Cu   -0.00157    0.00364   -0.00770
 86 Cu    0.00359    0.00070   -0.00199
 87 Cu    0.00206   -0.00072    0.00383
 88 Cu    0.00442    0.00020    0.00360
 89 Cu    0.00043   -0.00199    0.00092
 90 Cu   -0.00075    0.00454    0.04940
 91 Cu    0.01003   -0.00045    0.03999
 92 Cu    0.00555    0.00496    0.03781
 93 Cu   -0.00633   -0.00105    0.03434
 94 Cu   -0.01420   -0.04190   -0.04402
 95 Cu    0.00015    0.02219   -0.09816
 96 Cu   -0.01993    0.00616   -0.08742
 97 Cu    0.00052   -0.00200    0.00025
 98 Cu    0.00210   -0.00152   -0.00643
 99 Cu    0.00041    0.00039   -0.00514
100 Cu   -0.00002    0.00050   -0.00131
101 Cu   -0.00278   -0.00156   -0.00968
102 Cu   -0.00175    0.00052   -0.00532
103 Cu    0.00179    0.00267   -0.01706
104 Cu   -0.00093    0.00115    0.04368
105 Cu    0.00028    0.00021    0.05283
106 Cu    0.00903    0.01544   -0.08968
107 Cu   -0.00466   -0.00717   -0.05223
108 Cu   -0.00030    0.00140   -0.00580
109 Cu    0.00033    0.00076   -0.00309
110 Cu    0.00251    0.00140    0.01199
111 Cu   -0.00193    0.00263    0.00537
112 Cu   -0.00328    0.00789    0.03975
113 Cu   -0.00248    0.00502    0.05075
114 Cu   -0.01089   -0.02778   -0.07698
115 Cu    0.00764   -0.00535   -0.08480
116 Cu   -0.00219    0.00237   -0.03745
117 Cu   -0.00211   -0.00257    0.00424
118 Cu    0.00050   -0.00045   -0.00540
119 Cu    0.00061   -0.00176   -0.00357
120 Cu    0.00169    0.00526   -0.00290
121 Cu    0.00273   -0.00194   -0.00140
122 H    -0.04691    0.05499   -0.01800
123 H    -0.00443    0.00001   -0.00125
124 H    -0.12838   -0.01321    0.05434
125 H     0.08814    0.03304    0.04908
126 H     0.01722    0.02198    0.09438
127 H     0.02598    0.01937   -0.02193
128 H    -0.02861   -0.03613   -0.01837
129 H    -0.07367    0.08750   -0.04321
130 H    -0.02371    0.08109    0.02201
131 H    -0.00893    0.00025   -0.00287
132 H     0.03131   -0.03507    0.05740
133 H     0.10608   -0.01321    0.00103
134 H     0.04152   -0.01861    0.02389
135 H     0.03316    0.04948   -0.00541
136 H     0.01264    0.01292   -0.06813
137 H     0.01771    0.00527    0.09891
138 H     0.07768   -0.12908    0.13280
139 O     0.13945   -0.08962   -0.06517
140 O    -0.11172    0.01111   -0.14441
141 O     0.01775   -0.08175    0.08419
142 O     0.06898   -0.05033    0.07622
143 O     0.04036   -0.07823    0.00540
144 O    -0.08472   -0.01044   -0.02370
145 O     0.05709   -0.15638    0.00466
146 O    -0.12730    0.15726    0.08008

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|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138830    1.486032   14.204690    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443632    3.694410   14.174161    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741170    1.483661   14.199591    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008791    3.699660   14.172223    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277539    4.446291   16.311470    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991168    2.209664   16.323292    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696033    4.448206   16.247214    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430936    2.207969   16.272071    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730323    5.932844   14.188543    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014523    8.154736   14.184228    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292357    5.910331   14.200243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580052    8.156823   14.171778    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574831    6.662400   16.240713    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288965    8.863927   16.272675    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003070    6.661135   16.285657    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300889    1.474849   14.193130    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587155    3.700193   14.202121    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164314    4.449746   16.231434    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580025    2.207383   16.380543    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158696    5.930752   14.173538    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442476    8.150996   14.172670    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718333    8.887988   16.253129    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433948    6.672946   16.278816    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146359    8.882715   16.245182    ( 0.0000,  0.0000,  0.0000)
  48 H      0.366266    1.714368   19.839537    ( 0.0000,  0.0000,  0.0000)
  49 H      6.244940    2.977776   17.215553    ( 0.0000,  0.0000,  0.0000)
  50 H      6.800785    2.518623   19.997062    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038007    4.641814   19.720336    ( 0.0000,  0.0000,  0.0000)
  52 H      4.223939    4.614185   18.669360    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735983    3.796054   19.691399    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388166    4.700307   18.558586    ( 0.0000,  0.0000,  0.0000)
  55 H      4.853380    1.598865   20.313215    ( 0.0000,  0.0000,  0.0000)
  56 H      4.811082    3.181162   20.366522    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369782    5.979524   19.688145    ( 0.0000,  0.0000,  0.0000)
  58 H      7.414191    6.947588   18.630173    ( 0.0000,  0.0000,  0.0000)
  59 H      6.759017    6.901704   20.095676    ( 0.0000,  0.0000,  0.0000)
  60 H      3.051487    9.055939   19.674257    ( 0.0000,  0.0000,  0.0000)
  61 H      4.257885    9.038143   18.648354    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805411    8.257507   19.742876    ( 0.0000,  0.0000,  0.0000)
  63 H      1.242704    9.215765   18.594600    ( 0.0000,  0.0000,  0.0000)
  64 H      4.859077    6.041050   20.332999    ( 0.0000,  0.0000,  0.0000)
  65 H      4.839249    7.630464   20.363906    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731539    2.566660   19.559884    ( 0.0000,  0.0000,  0.0000)
  67 O      4.045491    4.651722   19.648009    ( 0.0000,  0.0000,  0.0000)
  68 O      1.316373    0.206053   19.582028    ( 0.0000,  0.0000,  0.0000)
  69 O      5.351258    2.396127   20.660171    ( 0.0000,  0.0000,  0.0000)
  70 O      7.682971    6.951309   19.589206    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064505    9.072472   19.621399    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310522    4.667826   19.554633    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368559    6.833317   20.676990    ( 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     8.847562    1.487803   14.206513    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147998    3.698085   14.187899    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450967    1.484584   14.196359    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722584    3.697844   14.170357    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995843    4.444871   16.317146    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705031    2.206938   16.317513    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420542    4.449585   16.233198    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145545    2.204332   16.268337    ( 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    11.443051    5.933936   14.184121    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726025    8.154188   14.181783    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006302    5.909191   14.201013    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290909    8.154618   14.172118    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292444    6.657370   16.252818    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003690    8.859272   16.275814    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719762    6.661254   16.287210    ( 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    14.011216    1.470180   14.191355    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291584    3.696217   14.181923    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880637    4.453562   16.297810    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291195    2.207147   16.359503    ( 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     8.870903    5.922651   14.189710    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151985    8.153028   14.170159    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434360    8.889237   16.248738    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153072    6.680253   16.269209    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857148    8.885148   16.243904    ( 0.0000,  0.0000,  0.0000)
 122 H      8.214240    1.758097   19.883836    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963757    2.968758   17.209014    ( 0.0000,  0.0000,  0.0000)
 124 H     14.378554    2.487739   20.043038    ( 0.0000,  0.0000,  0.0000)
 125 H     10.609090    4.717195   19.615753    ( 0.0000,  0.0000,  0.0000)
 126 H     11.936282    4.660390   18.618958    ( 0.0000,  0.0000,  0.0000)
 127 H      8.638161    3.863898   19.659582    ( 0.0000,  0.0000,  0.0000)
 128 H     12.411325    1.572533   20.282712    ( 0.0000,  0.0000,  0.0000)
 129 H     12.359136    3.161049   20.322111    ( 0.0000,  0.0000,  0.0000)
 130 H      8.666928    5.518225   19.676915    ( 0.0000,  0.0000,  0.0000)
 131 H     15.055654    6.875955   18.597503    ( 0.0000,  0.0000,  0.0000)
 132 H     13.763543    6.737497   20.212971    ( 0.0000,  0.0000,  0.0000)
 133 H     10.749865    8.970271   19.637056    ( 0.0000,  0.0000,  0.0000)
 134 H     11.965285    8.991656   18.601057    ( 0.0000,  0.0000,  0.0000)
 135 H      8.597479    8.287581   19.694227    ( 0.0000,  0.0000,  0.0000)
 136 H      9.039088    9.347107   18.610886    ( 0.0000,  0.0000,  0.0000)
 137 H     12.277558    5.823367   20.081069    ( 0.0000,  0.0000,  0.0000)
 138 H     12.350369    7.589804   20.154223    ( 0.0000,  0.0000,  0.0000)
 139 O     15.299300    2.553108   19.597499    ( 0.0000,  0.0000,  0.0000)
 140 O     11.715854    4.715679   19.591089    ( 0.0000,  0.0000,  0.0000)
 141 O      9.178140    0.226503   19.575201    ( 0.0000,  0.0000,  0.0000)
 142 O     12.869694    2.375897   20.657093    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218843    6.838609   19.585110    ( 0.0000,  0.0000,  0.0000)
 144 O     11.784205    8.944289   19.582105    ( 0.0000,  0.0000,  0.0000)
 145 O      9.239422    4.698988   19.560844    ( 0.0000,  0.0000,  0.0000)
 146 O     12.784336    6.721083   20.542604    ( 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  21:22:17  -4.32   +inf  -537.250487    3             
iter:   2  21:23:14  -5.54  -3.57  -537.247720    3             
iter:   3  21:24:11  -5.62  -3.69  -537.246776    3             
iter:   4  21:25:08  -5.68  -3.75  -537.246434    3             
iter:   5  21:26:05  -5.83  -3.83  -537.245881    3             
iter:   6  21:27:03  -6.13  -4.06  -537.245723    2             
iter:   7  21:28:00  -6.19  -4.23  -537.245725    2             
iter:   8  21:28:57  -7.05  -4.35  -537.245649    2             
iter:   9  21:29:54  -6.65  -4.40  -537.245580    2             
iter:  10  21:30:51  -7.49  -4.69  -537.245558    2             

Converged after 10 iterations.

Dipole moment: (86.469728, -38.958141, -0.744945) |e|*Ang

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

Kinetic:       -1209.202396
Potential:     +906.193789
External:        +0.000000
XC:            -255.569114
Entropy (-ST):   -1.055505
Local:          +21.859916
--------------------------
Free energy:   -537.773310
Extrapolated:  -537.245558

Fermi level: -2.64104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77990    0.40019
  0   592     -2.69222    0.31261
  0   593     -2.64855    0.25939
  0   594     -2.59583    0.19443

  1   591     -2.77282    0.39441
  1   592     -2.71814    0.34187
  1   593     -2.70203    0.32396
  1   594     -2.64374    0.25337


No gap

Forces in eV/Ang:
  0 Cu   -0.00091    0.00016    0.03532
  1 Cu   -0.00513   -0.00076    0.04685
  2 Cu    0.00125   -0.00801    0.03973
  3 Cu    0.00708   -0.00159    0.02494
  4 Cu   -0.01900   -0.02486   -0.11654
  5 Cu   -0.00672    0.02842    0.04046
  6 Cu    0.02463   -0.00955   -0.02640
  7 Cu   -0.01171    0.00113   -0.07074
  8 Cu    0.00140   -0.00113   -0.00151
  9 Cu   -0.00091   -0.00168   -0.00277
 10 Cu    0.00079    0.00392    0.00040
 11 Cu    0.00333   -0.00035    0.00153
 12 Cu    0.00125   -0.00375    0.00442
 13 Cu    0.00762   -0.00341   -0.00787
 14 Cu   -0.00052   -0.00031   -0.00532
 15 Cu   -0.00073    0.00041   -0.00704
 16 Cu   -0.00090    0.00514    0.04670
 17 Cu    0.00866    0.00043    0.03574
 18 Cu    0.00732    0.00183    0.03454
 19 Cu   -0.00534   -0.00347    0.03302
 20 Cu   -0.01576   -0.03985   -0.03891
 21 Cu   -0.00290    0.02410   -0.09732
 22 Cu   -0.00905   -0.00148   -0.04800
 23 Cu   -0.00512   -0.00340   -0.01089
 24 Cu   -0.00179    0.00197   -0.01130
 25 Cu   -0.00035   -0.00499   -0.00696
 26 Cu   -0.00140   -0.00128   -0.00792
 27 Cu    0.00413   -0.00131   -0.00407
 28 Cu   -0.00103    0.00177   -0.00346
 29 Cu   -0.00624    0.00430   -0.00676
 30 Cu    0.00540    0.00245    0.04496
 31 Cu    0.00306   -0.00476    0.04808
 32 Cu    0.00824    0.01738   -0.08733
 33 Cu   -0.00151   -0.01955   -0.08888
 34 Cu    0.00167    0.00165    0.00162
 35 Cu    0.00038   -0.00059    0.00356
 36 Cu   -0.00351   -0.00144   -0.00444
 37 Cu   -0.00050    0.00029    0.00103
 38 Cu   -0.00428    0.00857    0.03883
 39 Cu   -0.00361    0.00608    0.05044
 40 Cu   -0.00796   -0.00068   -0.10612
 41 Cu    0.01055   -0.00778   -0.07753
 42 Cu    0.01266    0.00671   -0.06051
 43 Cu   -0.00081   -0.00233   -0.00068
 44 Cu   -0.00316    0.00104   -0.00398
 45 Cu    0.00129    0.00188   -0.00713
 46 Cu   -0.00267    0.00118    0.00061
 47 Cu   -0.00199    0.00144   -0.00279
 48 H    -0.04656    0.03595   -0.01529
 49 H     0.00316   -0.00097    0.00024
 50 H     0.00452   -0.00425    0.03034
 51 H    -0.06047   -0.02066    0.02867
 52 H    -0.03643    0.00819    0.07948
 53 H    -0.06366   -0.08087    0.00330
 54 H    -0.01179   -0.01904   -0.00914
 55 H     0.00198    0.08069    0.01176
 56 H    -0.05175    0.05097   -0.03824
 57 H    -0.03093    0.04849   -0.00919
 58 H     0.01315   -0.00134    0.05577
 59 H    -0.12742    0.00459   -0.04212
 60 H     0.09850   -0.00923    0.00732
 61 H    -0.00419    0.01377   -0.07138
 62 H    -0.07791   -0.13693    0.02216
 63 H    -0.00881    0.01456   -0.12757
 64 H    -0.03955   -0.06194   -0.00716
 65 H     0.09148   -0.10256    0.03455
 66 O     0.02360   -0.00399   -0.01263
 67 O     0.16126    0.01947   -0.12051
 68 O     0.13938    0.15678    0.08441
 69 O    -0.01506   -0.13281    0.02124
 70 O     0.19474    0.01713   -0.07503
 71 O    -0.04444    0.02521    0.05078
 72 O     0.03444    0.10061   -0.00201
 73 O    -0.10314    0.17038   -0.07651
 74 Cu   -0.00009    0.00042    0.04052
 75 Cu   -0.00503   -0.00298    0.04653
 76 Cu   -0.00094   -0.00418    0.03898
 77 Cu    0.00207   -0.00588    0.02333
 78 Cu   -0.03905   -0.01094   -0.08943
 79 Cu   -0.01176    0.03290    0.03636
 80 Cu    0.00531   -0.02564   -0.07323
 81 Cu   -0.01338    0.00036   -0.08140
 82 Cu   -0.00170    0.00012    0.00174
 83 Cu   -0.00366    0.00338    0.00529
 84 Cu   -0.00048    0.00228   -0.00981
 85 Cu   -0.00084    0.00270   -0.00802
 86 Cu    0.00202    0.00147   -0.00162
 87 Cu    0.00233   -0.00037    0.00281
 88 Cu    0.00409    0.00069    0.00405
 89 Cu    0.00015   -0.00162   -0.00063
 90 Cu    0.00025    0.00450    0.04777
 91 Cu    0.01092   -0.00034    0.03753
 92 Cu    0.00566    0.00476    0.03705
 93 Cu   -0.00561   -0.00085    0.03334
 94 Cu   -0.01436   -0.04174   -0.04545
 95 Cu   -0.00022    0.02186   -0.09940
 96 Cu   -0.02009    0.00576   -0.08987
 97 Cu   -0.00001   -0.00065   -0.00196
 98 Cu    0.00276   -0.00056   -0.00787
 99 Cu    0.00126    0.00032   -0.00470
100 Cu    0.00082    0.00147   -0.00168
101 Cu   -0.00387   -0.00218   -0.00780
102 Cu   -0.00305   -0.00004   -0.00387
103 Cu    0.00172    0.00168   -0.01394
104 Cu    0.00006    0.00120    0.04182
105 Cu    0.00131    0.00003    0.05048
106 Cu    0.00885    0.01535   -0.09147
107 Cu   -0.00417   -0.00766   -0.05181
108 Cu    0.00007    0.00189   -0.00542
109 Cu    0.00131    0.00031   -0.00186
110 Cu    0.00300    0.00120    0.01066
111 Cu   -0.00052    0.00262    0.00453
112 Cu   -0.00378    0.00759    0.03868
113 Cu   -0.00281    0.00524    0.04986
114 Cu   -0.01057   -0.02765   -0.07655
115 Cu    0.00673   -0.00516   -0.08450
116 Cu   -0.00236    0.00180   -0.03727
117 Cu   -0.00248   -0.00249    0.00242
118 Cu    0.00016   -0.00097   -0.00853
119 Cu    0.00148   -0.00164   -0.00408
120 Cu    0.00154    0.00461   -0.00211
121 Cu    0.00161   -0.00209   -0.00107
122 H    -0.02268    0.01498   -0.00205
123 H    -0.00383   -0.00028    0.00019
124 H    -0.06714   -0.00324    0.02329
125 H     0.05741    0.02599    0.03931
126 H     0.01001    0.01596    0.08429
127 H     0.00500   -0.00145   -0.01883
128 H    -0.01736   -0.02130   -0.01136
129 H    -0.06277    0.07473   -0.03760
130 H    -0.00489    0.03976    0.01451
131 H    -0.00559    0.00182    0.00869
132 H     0.01080   -0.02306    0.05135
133 H     0.04672   -0.01022    0.00320
134 H     0.03118   -0.01446    0.03710
135 H     0.01325    0.01357   -0.00094
136 H     0.02228   -0.00479    0.01427
137 H     0.01488    0.01828    0.09006
138 H     0.06379   -0.09453    0.10408
139 O     0.03525   -0.03398   -0.04097
140 O    -0.06094    0.00965   -0.12170
141 O     0.03227   -0.03389   -0.01848
142 O     0.05686   -0.05463    0.05236
143 O     0.02992   -0.04985   -0.01688
144 O    -0.00629   -0.00266   -0.04320
145 O     0.04621   -0.07256   -0.00136
146 O    -0.09373    0.08692    0.10582

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|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.140633    1.487123   14.206592    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444503    3.694985   14.177970    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741071    1.483610   14.202989    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007236    3.698592   14.175561    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277322    4.446186   16.316901    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991365    2.208783   16.329144    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695209    4.448080   16.255355    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431159    2.209820   16.276274    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729679    5.932864   14.192462    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012559    8.154430   14.186198    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290033    5.909587   14.202808    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577674    8.157153   14.170409    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574344    6.661927   16.246635    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288271    8.863656   16.277734    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001232    6.660567   16.295365    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299006    1.474327   14.194564    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584729    3.700480   14.202679    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164933    4.452012   16.235003    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580894    2.206180   16.376849    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160974    5.931737   14.176138    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443350    8.150432   14.174756    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718641    8.888432   16.261617    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434416    6.673284   16.288794    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147425    8.884453   16.248241    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348426    1.717731   19.834687    ( 0.0000,  0.0000,  0.0000)
  49 H      6.251664    2.976966   17.215546    ( 0.0000,  0.0000,  0.0000)
  50 H      6.817707    2.510596   20.012397    ( 0.0000,  0.0000,  0.0000)
  51 H      3.050198    4.637810   19.730752    ( 0.0000,  0.0000,  0.0000)
  52 H      4.228510    4.659585   18.677705    ( 0.0000,  0.0000,  0.0000)
  53 H      0.729125    3.797490   19.691867    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389808    4.691158   18.559930    ( 0.0000,  0.0000,  0.0000)
  55 H      4.869196    1.612634   20.314974    ( 0.0000,  0.0000,  0.0000)
  56 H      4.843887    3.201764   20.373870    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367990    5.984327   19.685029    ( 0.0000,  0.0000,  0.0000)
  58 H      7.462925    6.944211   18.627962    ( 0.0000,  0.0000,  0.0000)
  59 H      6.783035    6.895484   20.075470    ( 0.0000,  0.0000,  0.0000)
  60 H      3.075428    9.067973   19.688015    ( 0.0000,  0.0000,  0.0000)
  61 H      4.262167    9.030976   18.643444    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808622    8.254315   19.737159    ( 0.0000,  0.0000,  0.0000)
  63 H      1.257240    9.219729   18.585969    ( 0.0000,  0.0000,  0.0000)
  64 H      4.871431    6.055326   20.259727    ( 0.0000,  0.0000,  0.0000)
  65 H      4.862570    7.651079   20.297420    ( 0.0000,  0.0000,  0.0000)
  66 O      7.737842    2.557563   19.564862    ( 0.0000,  0.0000,  0.0000)
  67 O      4.065364    4.657588   19.651869    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331059    0.210169   19.580412    ( 0.0000,  0.0000,  0.0000)
  69 O      5.356144    2.398047   20.673681    ( 0.0000,  0.0000,  0.0000)
  70 O      7.720236    6.955263   19.589523    ( 0.0000,  0.0000,  0.0000)
  71 O      4.088356    9.076869   19.617945    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314190    4.661002   19.552612    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356465    6.851088   20.647319    ( 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     8.846093    1.488248   14.203981    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145329    3.699452   14.186965    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451314    1.485574   14.194851    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723371    3.698631   14.170275    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995717    4.444798   16.318864    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706580    2.207343   16.318138    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.419573    4.449364   16.234117    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145397    2.203834   16.265089    ( 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    11.443240    5.935374   14.183530    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728014    8.155253   14.181287    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008036    5.910020   14.202453    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292746    8.156059   14.172712    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292121    6.657490   16.255747    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003163    8.859439   16.277912    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719362    6.660900   16.287433    ( 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    14.012788    1.471282   14.191775    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293702    3.697257   14.183438    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880345    4.453940   16.299122    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292866    2.208570   16.361934    ( 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     8.868432    5.923207   14.189733    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152230    8.152669   14.166799    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434077    8.889567   16.248331    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.151339    6.680634   16.269485    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856328    8.883870   16.240872    ( 0.0000,  0.0000,  0.0000)
 122 H      8.231507    1.759689   19.881999    ( 0.0000,  0.0000,  0.0000)
 123 H     13.965392    2.967851   17.212120    ( 0.0000,  0.0000,  0.0000)
 124 H     14.361062    2.489103   20.050823    ( 0.0000,  0.0000,  0.0000)
 125 H     10.610871    4.714694   19.611996    ( 0.0000,  0.0000,  0.0000)
 126 H     11.936269    4.669420   18.621291    ( 0.0000,  0.0000,  0.0000)
 127 H      8.633645    3.850174   19.645992    ( 0.0000,  0.0000,  0.0000)
 128 H     12.413796    1.569373   20.278292    ( 0.0000,  0.0000,  0.0000)
 129 H     12.355164    3.163615   20.309760    ( 0.0000,  0.0000,  0.0000)
 130 H      8.670805    5.508582   19.675770    ( 0.0000,  0.0000,  0.0000)
 131 H     15.050154    6.877645   18.594748    ( 0.0000,  0.0000,  0.0000)
 132 H     13.762709    6.743582   20.240924    ( 0.0000,  0.0000,  0.0000)
 133 H     10.762410    8.969296   19.628367    ( 0.0000,  0.0000,  0.0000)
 134 H     11.981973    8.992760   18.596106    ( 0.0000,  0.0000,  0.0000)
 135 H      8.631936    8.276074   19.689231    ( 0.0000,  0.0000,  0.0000)
 136 H      9.053605    9.346063   18.607204    ( 0.0000,  0.0000,  0.0000)
 137 H     12.287952    5.838107   20.109001    ( 0.0000,  0.0000,  0.0000)
 138 H     12.362967    7.581586   20.183881    ( 0.0000,  0.0000,  0.0000)
 139 O     15.276816    2.551042   19.595806    ( 0.0000,  0.0000,  0.0000)
 140 O     11.712336    4.723281   19.589591    ( 0.0000,  0.0000,  0.0000)
 141 O      9.199531    0.220102   19.569475    ( 0.0000,  0.0000,  0.0000)
 142 O     12.865385    2.376503   20.662010    ( 0.0000,  0.0000,  0.0000)
 143 O     15.222488    6.839617   19.579420    ( 0.0000,  0.0000,  0.0000)
 144 O     11.795392    8.935713   19.578056    ( 0.0000,  0.0000,  0.0000)
 145 O      9.247309    4.689044   19.548607    ( 0.0000,  0.0000,  0.0000)
 146 O     12.785450    6.727710   20.605460    ( 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  21:32:26  -2.72   +inf  -537.327922    3             
iter:   2  21:33:23  -3.99  -2.86  -537.287411    3             
iter:   3  21:34:20  -4.47  -2.93  -537.279715    3             
iter:   4  21:35:17  -4.27  -2.99  -537.257540    3             
iter:   5  21:36:14  -4.53  -3.18  -537.244186    3             
iter:   6  21:37:11  -4.98  -3.32  -537.241781    3             
iter:   7  21:38:08  -5.23  -3.44  -537.240312    3             
iter:   8  21:39:05  -5.14  -3.63  -537.240504    3             
iter:   9  21:40:02  -5.52  -3.74  -537.239302    3             
iter:  10  21:40:59  -6.19  -3.88  -537.239338    2             
iter:  11  21:41:56  -5.94  -3.91  -537.239138    2             
iter:  12  21:42:54  -6.08  -4.10  -537.238908    3             
iter:  13  21:43:51  -6.66  -4.21  -537.238890    2             
iter:  14  21:44:48  -6.76  -4.34  -537.238908    2             
iter:  15  21:45:45  -6.99  -4.52  -537.238913    2             
iter:  16  21:46:42  -7.56  -4.69  -537.238911    2             

Converged after 16 iterations.

Dipole moment: (87.532235, -38.417759, -0.777211) |e|*Ang

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

Kinetic:       -1211.069777
Potential:     +907.546615
External:        +0.000000
XC:            -255.059650
Entropy (-ST):   -1.055696
Local:          +21.871748
--------------------------
Free energy:   -537.766759
Extrapolated:  -537.238911

Fermi level: -2.65223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.79057    0.39977
  0   592     -2.70393    0.31322
  0   593     -2.65920    0.25870
  0   594     -2.60665    0.19399

  1   591     -2.78450    0.39481
  1   592     -2.72879    0.34129
  1   593     -2.71318    0.32391
  1   594     -2.65559    0.25420


No gap

Forces in eV/Ang:
  0 Cu   -0.00102    0.00002    0.03938
  1 Cu   -0.00494   -0.00032    0.05030
  2 Cu    0.00040   -0.00797    0.04246
  3 Cu    0.00656   -0.00131    0.02865
  4 Cu   -0.01966   -0.02488   -0.10187
  5 Cu   -0.00476    0.02752    0.05185
  6 Cu    0.01991   -0.00892   -0.01696
  7 Cu   -0.01456    0.00020   -0.05992
  8 Cu   -0.00149   -0.00577   -0.00418
  9 Cu   -0.00007   -0.00139   -0.01442
 10 Cu   -0.00072   -0.00147   -0.00192
 11 Cu    0.00660    0.00618   -0.00133
 12 Cu    0.00100    0.00285   -0.01025
 13 Cu    0.00947   -0.00035   -0.01768
 14 Cu    0.00639    0.00359   -0.01855
 15 Cu   -0.00137   -0.00815   -0.00934
 16 Cu    0.00000    0.00552    0.04937
 17 Cu    0.00941   -0.00006    0.03669
 18 Cu    0.00740    0.00188    0.03861
 19 Cu   -0.00481   -0.00400    0.03706
 20 Cu   -0.02121   -0.04284   -0.03183
 21 Cu   -0.00534    0.02267   -0.08145
 22 Cu   -0.01355   -0.00038   -0.04261
 23 Cu    0.00026   -0.00539   -0.01198
 24 Cu    0.00471   -0.00061   -0.00171
 25 Cu    0.00261    0.00259   -0.00126
 26 Cu   -0.00138   -0.00928    0.01042
 27 Cu   -0.00386    0.00162   -0.02909
 28 Cu   -0.00066   -0.00414   -0.01785
 29 Cu    0.00042    0.00628   -0.02597
 30 Cu    0.00613    0.00222    0.04722
 31 Cu    0.00437   -0.00424    0.04870
 32 Cu    0.00318    0.01814   -0.08848
 33 Cu    0.00188   -0.01822   -0.07885
 34 Cu    0.00241   -0.00051   -0.00007
 35 Cu    0.00254    0.00242    0.00456
 36 Cu   -0.01009   -0.00657   -0.00920
 37 Cu   -0.00016    0.00180   -0.00062
 38 Cu   -0.00517    0.00837    0.04160
 39 Cu   -0.00395    0.00588    0.05446
 40 Cu   -0.00554   -0.00166   -0.09809
 41 Cu    0.01043   -0.01081   -0.06541
 42 Cu    0.01470    0.00585   -0.04693
 43 Cu   -0.00769   -0.00060   -0.00283
 44 Cu   -0.00275    0.00537    0.00404
 45 Cu   -0.00550   -0.00048   -0.03265
 46 Cu   -0.00606    0.00730   -0.01732
 47 Cu   -0.00800   -0.00569   -0.00890
 48 H     0.00250   -0.05918    0.01353
 49 H    -0.00366   -0.00564    0.00842
 50 H    -0.14190   -0.02802    0.10587
 51 H     0.22161    0.00127    0.03053
 52 H     0.03619   -0.03845   -0.26495
 53 H    -0.03962   -0.08314   -0.00348
 54 H     0.00837   -0.01509   -0.14543
 55 H    -0.23380   -0.18204   -0.15029
 56 H    -0.06536   -0.10047   -0.04122
 57 H     0.05334   -0.06881   -0.01905
 58 H     0.03851    0.00699   -0.00637
 59 H    -0.05463    0.08971    0.01323
 60 H     0.12246   -0.03616   -0.00924
 61 H     0.01132    0.03733   -0.15686
 62 H     0.15128    0.21087   -0.03958
 63 H     0.02982   -0.00543    0.14090
 64 H    -0.01719    0.14185    0.18178
 65 H    -0.05853    0.01966    0.03759
 66 O     0.05649    0.20573   -0.17781
 67 O    -0.25489   -0.01318    0.13822
 68 O    -0.16689   -0.14433   -0.09378
 69 O     0.24942    0.27867    0.14415
 70 O    -0.18041   -0.09268   -0.01395
 71 O    -0.15705    0.08574    0.07167
 72 O     0.01957    0.11488    0.15995
 73 O     0.18760   -0.19671   -0.10950
 74 Cu    0.00040    0.00044    0.03900
 75 Cu   -0.00520   -0.00250    0.04587
 76 Cu   -0.00000   -0.00400    0.03823
 77 Cu    0.00275   -0.00535    0.02159
 78 Cu   -0.03857   -0.00752   -0.08948
 79 Cu   -0.01120    0.03499    0.02962
 80 Cu    0.00771   -0.02373   -0.06911
 81 Cu   -0.01059    0.00185   -0.08227
 82 Cu    0.00264   -0.00398    0.01006
 83 Cu    0.00868    0.00373    0.01376
 84 Cu    0.00083    0.00021    0.00060
 85 Cu   -0.00595    0.00478   -0.00092
 86 Cu    0.00382    0.00081   -0.00093
 87 Cu   -0.00146   -0.00298    0.00249
 88 Cu    0.00752    0.00113   -0.00196
 89 Cu    0.00391   -0.00076    0.00600
 90 Cu   -0.00105    0.00425    0.04815
 91 Cu    0.00975   -0.00067    0.03925
 92 Cu    0.00603    0.00488    0.03592
 93 Cu   -0.00632   -0.00134    0.03076
 94 Cu   -0.01135   -0.04228   -0.04240
 95 Cu    0.00211    0.02307   -0.09664
 96 Cu   -0.01718    0.00723   -0.08133
 97 Cu   -0.00151   -0.00843    0.00874
 98 Cu   -0.00310   -0.00221    0.00123
 99 Cu   -0.00192   -0.00078   -0.00804
100 Cu   -0.00160   -0.00281    0.00720
101 Cu   -0.00167    0.00630   -0.01366
102 Cu    0.00385    0.00083   -0.00862
103 Cu    0.00268    0.00567   -0.02040
104 Cu   -0.00114    0.00157    0.04207
105 Cu   -0.00017    0.00036    0.05192
106 Cu    0.01155    0.01692   -0.08681
107 Cu   -0.00701   -0.00477   -0.05467
108 Cu   -0.00155    0.00032   -0.00021
109 Cu   -0.00492    0.00048   -0.00365
110 Cu    0.00246   -0.00003    0.01406
111 Cu   -0.00554   -0.00262    0.00514
112 Cu   -0.00291    0.00768    0.03829
113 Cu   -0.00185    0.00475    0.04870
114 Cu   -0.01392   -0.02944   -0.07942
115 Cu    0.01084   -0.00563   -0.08981
116 Cu   -0.00319    0.00420   -0.03734
117 Cu   -0.00108   -0.00047    0.01171
118 Cu   -0.00118    0.00352    0.01419
119 Cu    0.00288   -0.00318   -0.00546
120 Cu    0.00816    0.00386   -0.00371
121 Cu    0.00462    0.00069    0.00209
122 H     0.06717   -0.17465    0.08639
123 H    -0.00851    0.00324   -0.00797
124 H    -0.10723   -0.02928    0.04245
125 H    -0.03217    0.04125    0.04515
126 H     0.03992    0.02931   -0.02213
127 H     0.19549    0.17086   -0.02719
128 H     0.03609    0.06698    0.04416
129 H     0.07074   -0.13026    0.07230
130 H     0.11916   -0.04548   -0.00601
131 H    -0.00644   -0.01294   -0.04880
132 H    -0.17167   -0.04920    0.22193
133 H    -0.01184   -0.02494    0.00865
134 H     0.02004   -0.04007    0.13683
135 H    -0.06228   -0.02700    0.01630
136 H     0.02486   -0.02236    0.02603
137 H    -0.00732    0.05525    0.21157
138 H    -0.05741    0.05266    0.12804
139 O     0.07724    0.07890   -0.10684
140 O     0.14047    0.07529    0.02253
141 O     0.06202    0.12823   -0.01386
142 O    -0.17863    0.06361   -0.10538
143 O    -0.14618    0.08751    0.09312
144 O     0.08548    0.01553   -0.12581
145 O    -0.31422   -0.18322    0.07106
146 O     0.23937   -0.13518   -0.30264

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|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.139618    1.486508   14.205521    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444013    3.694661   14.175825    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741127    1.483639   14.201075    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008112    3.699193   14.173681    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277444    4.446245   16.313843    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991254    2.209279   16.325848    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695673    4.448151   16.250770    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431033    2.208778   16.273907    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730041    5.932853   14.190255    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013665    8.154603   14.185088    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291342    5.910006   14.201364    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579013    8.156967   14.171180    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574619    6.662193   16.243300    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288662    8.863809   16.274885    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002267    6.660887   16.289898    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300067    1.474621   14.193757    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586095    3.700318   14.202365    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164584    4.450736   16.232993    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580405    2.206857   16.378929    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159691    5.931182   14.174674    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442858    8.150750   14.173582    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718468    8.888182   16.256837    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434152    6.673094   16.283175    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146825    8.883474   16.246518    ( 0.0000,  0.0000,  0.0000)
  48 H      0.358472    1.715837   19.837419    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247877    2.977422   17.215550    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808178    2.515116   20.003761    ( 0.0000,  0.0000,  0.0000)
  51 H      3.043333    4.640065   19.724886    ( 0.0000,  0.0000,  0.0000)
  52 H      4.225936    4.634018   18.673006    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732987    3.796681   19.691603    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388883    4.696310   18.559173    ( 0.0000,  0.0000,  0.0000)
  55 H      4.860289    1.604880   20.313983    ( 0.0000,  0.0000,  0.0000)
  56 H      4.825413    3.190162   20.369732    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368999    5.981622   19.686784    ( 0.0000,  0.0000,  0.0000)
  58 H      7.435481    6.946113   18.629207    ( 0.0000,  0.0000,  0.0000)
  59 H      6.769509    6.898986   20.086849    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061946    9.061196   19.680267    ( 0.0000,  0.0000,  0.0000)
  61 H      4.259755    9.035012   18.646209    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806814    8.256113   19.740379    ( 0.0000,  0.0000,  0.0000)
  63 H      1.249054    9.217497   18.590830    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864474    6.047286   20.300990    ( 0.0000,  0.0000,  0.0000)
  65 H      4.849437    7.639469   20.334861    ( 0.0000,  0.0000,  0.0000)
  66 O      7.734293    2.562686   19.562058    ( 0.0000,  0.0000,  0.0000)
  67 O      4.054172    4.654284   19.649695    ( 0.0000,  0.0000,  0.0000)
  68 O      1.322789    0.207851   19.581322    ( 0.0000,  0.0000,  0.0000)
  69 O      5.353393    2.396966   20.666073    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699251    6.953036   19.589345    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074924    9.074393   19.619890    ( 0.0000,  0.0000,  0.0000)
  72 O      1.312124    4.664845   19.553750    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363276    6.841080   20.664028    ( 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     8.846920    1.487998   14.205407    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146832    3.698682   14.187491    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451119    1.485016   14.195700    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722928    3.698188   14.170321    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995788    4.444840   16.317896    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705708    2.207115   16.317786    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420119    4.449488   16.233600    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145480    2.204114   16.266918    ( 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    11.443133    5.934564   14.183863    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726894    8.154653   14.181566    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007060    5.909553   14.201642    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291711    8.155248   14.172378    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292303    6.657422   16.254098    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003460    8.859345   16.276731    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719587    6.661099   16.287307    ( 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    14.011903    1.470661   14.191538    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292509    3.696671   14.182584    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880510    4.453727   16.298383    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291925    2.207769   16.360565    ( 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     8.869824    5.922894   14.189720    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152092    8.152871   14.168691    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434236    8.889381   16.248561    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152315    6.680420   16.269329    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856789    8.884589   16.242580    ( 0.0000,  0.0000,  0.0000)
 122 H      8.221783    1.758793   19.883033    ( 0.0000,  0.0000,  0.0000)
 123 H     13.964471    2.968362   17.210371    ( 0.0000,  0.0000,  0.0000)
 124 H     14.370913    2.488335   20.046439    ( 0.0000,  0.0000,  0.0000)
 125 H     10.609868    4.716102   19.614112    ( 0.0000,  0.0000,  0.0000)
 126 H     11.936276    4.664335   18.619977    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636188    3.857903   19.653645    ( 0.0000,  0.0000,  0.0000)
 128 H     12.412404    1.571152   20.280781    ( 0.0000,  0.0000,  0.0000)
 129 H     12.357401    3.162170   20.316715    ( 0.0000,  0.0000,  0.0000)
 130 H      8.668622    5.514013   19.676415    ( 0.0000,  0.0000,  0.0000)
 131 H     15.053252    6.876693   18.596300    ( 0.0000,  0.0000,  0.0000)
 132 H     13.763179    6.740155   20.225182    ( 0.0000,  0.0000,  0.0000)
 133 H     10.755346    8.969845   19.633260    ( 0.0000,  0.0000,  0.0000)
 134 H     11.972575    8.992138   18.598894    ( 0.0000,  0.0000,  0.0000)
 135 H      8.612532    8.282555   19.692044    ( 0.0000,  0.0000,  0.0000)
 136 H      9.045430    9.346651   18.609277    ( 0.0000,  0.0000,  0.0000)
 137 H     12.282098    5.829806   20.093271    ( 0.0000,  0.0000,  0.0000)
 138 H     12.355872    7.586214   20.167179    ( 0.0000,  0.0000,  0.0000)
 139 O     15.289478    2.552206   19.596759    ( 0.0000,  0.0000,  0.0000)
 140 O     11.714317    4.719000   19.590434    ( 0.0000,  0.0000,  0.0000)
 141 O      9.187485    0.223707   19.572699    ( 0.0000,  0.0000,  0.0000)
 142 O     12.867812    2.376162   20.659241    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220435    6.839049   19.582624    ( 0.0000,  0.0000,  0.0000)
 144 O     11.789092    8.940543   19.580336    ( 0.0000,  0.0000,  0.0000)
 145 O      9.242868    4.694644   19.555498    ( 0.0000,  0.0000,  0.0000)
 146 O     12.784823    6.723978   20.570063    ( 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  21:48:17  -3.23   +inf  -537.277762    3             
iter:   2  21:49:14  -4.58  -3.14  -537.269748    2             
iter:   3  21:50:11  -5.02  -3.27  -537.267840    3             
iter:   4  21:51:08  -4.66  -3.27  -537.261195    3             
iter:   5  21:52:05  -5.12  -3.38  -537.256998    3             
iter:   6  21:53:03  -5.63  -3.62  -537.256406    3             
iter:   7  21:54:00  -5.60  -3.73  -537.256244    2             
iter:   8  21:54:57  -5.98  -3.95  -537.256161    3             
iter:   9  21:55:54  -6.47  -4.03  -537.255824    2             
iter:  10  21:56:51  -6.47  -4.12  -537.255814    2             
iter:  11  21:57:48  -6.51  -4.17  -537.255714    2             
iter:  12  21:58:45  -7.09  -4.39  -537.255699    2             
iter:  13  21:59:42  -6.76  -4.51  -537.255696    2             
iter:  14  22:00:39  -7.47  -4.59  -537.255706    2             

Converged after 14 iterations.

Dipole moment: (86.990833, -38.732803, -0.760767) |e|*Ang

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

Kinetic:       -1209.676536
Potential:     +906.477132
External:        +0.000000
XC:            -255.394835
Entropy (-ST):   -1.055586
Local:          +21.866326
--------------------------
Free energy:   -537.783499
Extrapolated:  -537.255706

Fermi level: -2.64664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.78528    0.40000
  0   592     -2.69809    0.31292
  0   593     -2.65389    0.25905
  0   594     -2.60124    0.19420

  1   591     -2.77862    0.39457
  1   592     -2.72353    0.34163
  1   593     -2.70761    0.32393
  1   594     -2.64966    0.25378


No gap

Forces in eV/Ang:
  0 Cu   -0.00037    0.00015    0.03700
  1 Cu   -0.00412   -0.00072    0.04863
  2 Cu    0.00066   -0.00791    0.04083
  3 Cu    0.00693   -0.00152    0.02683
  4 Cu   -0.01884   -0.02498   -0.11016
  5 Cu   -0.00583    0.02867    0.04534
  6 Cu    0.02261   -0.00939   -0.02324
  7 Cu   -0.01258    0.00144   -0.06661
  8 Cu   -0.00008   -0.00312   -0.00390
  9 Cu   -0.00035   -0.00101   -0.00829
 10 Cu    0.00067    0.00107   -0.00128
 11 Cu    0.00453    0.00315    0.00046
 12 Cu    0.00049    0.00118    0.00109
 13 Cu    0.00788   -0.00133   -0.00706
 14 Cu    0.00379    0.00119   -0.00819
 15 Cu    0.00164   -0.00259   -0.00472
 16 Cu    0.00036    0.00507    0.04773
 17 Cu    0.00976    0.00043    0.03546
 18 Cu    0.00776    0.00177    0.03662
 19 Cu   -0.00438   -0.00360    0.03420
 20 Cu   -0.01761   -0.04105   -0.03678
 21 Cu   -0.00357    0.02276   -0.09057
 22 Cu   -0.01071   -0.00141   -0.04667
 23 Cu   -0.00228   -0.00389   -0.00886
 24 Cu    0.00086    0.00039   -0.00429
 25 Cu    0.00041   -0.00113   -0.00262
 26 Cu   -0.00176   -0.00569    0.00183
 27 Cu   -0.00317    0.00136   -0.01385
 28 Cu    0.00072   -0.00300   -0.00731
 29 Cu   -0.00080    0.00567   -0.01810
 30 Cu    0.00676    0.00255    0.04539
 31 Cu    0.00430   -0.00489    0.04807
 32 Cu    0.00616    0.01812   -0.08968
 33 Cu   -0.00003   -0.01903   -0.08441
 34 Cu    0.00090    0.00010    0.00129
 35 Cu    0.00116    0.00176    0.00363
 36 Cu   -0.00283   -0.00263   -0.01031
 37 Cu   -0.00051   -0.00077    0.00444
 38 Cu   -0.00503    0.00844    0.03996
 39 Cu   -0.00361    0.00604    0.05202
 40 Cu   -0.00750   -0.00113   -0.10268
 41 Cu    0.01085   -0.00897   -0.07251
 42 Cu    0.01350    0.00577   -0.05457
 43 Cu   -0.00371   -0.00141   -0.00128
 44 Cu   -0.00246    0.00235    0.00021
 45 Cu   -0.00031   -0.00059   -0.01753
 46 Cu   -0.00220    0.00363   -0.00890
 47 Cu   -0.00082   -0.00268   -0.00588
 48 H    -0.02302   -0.00562   -0.00116
 49 H    -0.00021   -0.00301    0.00487
 50 H    -0.06055   -0.01369    0.06133
 51 H     0.06217   -0.01206    0.03088
 52 H    -0.00158   -0.01980   -0.07765
 53 H    -0.05244   -0.08242    0.00216
 54 H    -0.00209   -0.01591   -0.06784
 55 H    -0.10271   -0.03390   -0.05583
 56 H    -0.06392   -0.01163   -0.04105
 57 H     0.00521   -0.00281   -0.01189
 58 H     0.02008    0.00257    0.02718
 59 H    -0.09770    0.04259   -0.01382
 60 H     0.10604   -0.02096    0.00027
 61 H     0.00389    0.02505   -0.10981
 62 H     0.02287    0.01781   -0.00338
 63 H     0.00749    0.00631   -0.00941
 64 H    -0.03783    0.01855    0.07403
 65 H     0.01354   -0.04252    0.03875
 66 O     0.04206    0.09012   -0.08862
 67 O    -0.03101   -0.00557    0.00635
 68 O    -0.00223    0.02446    0.01209
 69 O     0.09330    0.04278    0.07196
 70 O     0.03199   -0.03192   -0.04422
 71 O    -0.10334    0.05327    0.06885
 72 O     0.03253    0.11019    0.07933
 73 O     0.02822    0.00952   -0.06051
 74 Cu   -0.00063    0.00065    0.03904
 75 Cu   -0.00601   -0.00297    0.04552
 76 Cu   -0.00028   -0.00399    0.03764
 77 Cu    0.00213   -0.00598    0.02178
 78 Cu   -0.03908   -0.00928   -0.08987
 79 Cu   -0.01138    0.03405    0.03223
 80 Cu    0.00602   -0.02467   -0.07149
 81 Cu   -0.01259    0.00110   -0.08223
 82 Cu    0.00123   -0.00204    0.00584
 83 Cu    0.00274    0.00402    0.00842
 84 Cu    0.00014    0.00165   -0.00594
 85 Cu   -0.00335    0.00349   -0.00627
 86 Cu    0.00373   -0.00126   -0.00318
 87 Cu    0.00043    0.00076   -0.00170
 88 Cu    0.00454   -0.00076   -0.00427
 89 Cu   -0.00085   -0.00215   -0.00050
 90 Cu   -0.00094    0.00440    0.04747
 91 Cu    0.00984   -0.00048    0.03806
 92 Cu    0.00519    0.00469    0.03575
 93 Cu   -0.00671   -0.00082    0.03158
 94 Cu   -0.01352   -0.04218   -0.04430
 95 Cu    0.00041    0.02235   -0.09820
 96 Cu   -0.01930    0.00634   -0.08586
 97 Cu   -0.00102   -0.00443    0.00059
 98 Cu   -0.00013   -0.00114   -0.00677
 99 Cu    0.00000   -0.00076   -0.00859
100 Cu    0.00001   -0.00052    0.00031
101 Cu    0.00111    0.00076   -0.01349
102 Cu    0.00136    0.00062   -0.00885
103 Cu    0.00123    0.00278   -0.01798
104 Cu   -0.00136    0.00150    0.04148
105 Cu    0.00015    0.00016    0.05084
106 Cu    0.00973    0.01625   -0.08946
107 Cu   -0.00528   -0.00638   -0.05456
108 Cu   -0.00102    0.00163   -0.00487
109 Cu   -0.00197    0.00059   -0.00326
110 Cu   -0.00144    0.00025    0.01014
111 Cu   -0.00187    0.00182    0.00163
112 Cu   -0.00310    0.00744    0.03799
113 Cu   -0.00271    0.00521    0.04849
114 Cu   -0.01179   -0.02851   -0.07913
115 Cu    0.00847   -0.00543   -0.08755
116 Cu   -0.00252    0.00251   -0.03782
117 Cu   -0.00174   -0.00136    0.00687
118 Cu   -0.00028    0.00086    0.00156
119 Cu   -0.00123   -0.00106   -0.01057
120 Cu    0.00099    0.00524   -0.00868
121 Cu   -0.00167   -0.00020   -0.00242
122 H     0.01423   -0.06771    0.03733
123 H    -0.00613    0.00171   -0.00393
124 H    -0.08362   -0.01456    0.03238
125 H     0.01878    0.03287    0.04338
126 H     0.02330    0.02175    0.03921
127 H     0.08944    0.07574   -0.02086
128 H     0.00597    0.01758    0.01377
129 H    -0.00330   -0.01503    0.01181
130 H     0.04734    0.00442    0.00682
131 H    -0.00632   -0.00495   -0.01591
132 H    -0.07003   -0.03499    0.12093
133 H     0.01953   -0.01720    0.00744
134 H     0.02528   -0.02599    0.08101
135 H    -0.02381   -0.00468    0.00806
136 H     0.02097   -0.01084    0.01929
137 H     0.00491    0.03419    0.13977
138 H     0.00953   -0.02911    0.11102
139 O     0.05620    0.01446   -0.06368
140 O     0.03295    0.04459   -0.04782
141 O     0.04431    0.04128   -0.00808
142 O    -0.04811    0.00291   -0.01157
143 O    -0.05228    0.01200    0.03910
144 O     0.03559    0.00335   -0.07613
145 O    -0.11812   -0.12773    0.04234
146 O     0.05597   -0.01909    0.00203

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|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.140203    1.486616   14.205732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444205    3.694615   14.176042    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741339    1.484069   14.201772    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008255    3.699109   14.174555    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277486    4.446450   16.315838    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992188    2.208855   16.326791    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695492    4.448161   16.252376    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431079    2.209309   16.274451    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729277    5.932467   14.189859    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012948    8.154830   14.184228    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290571    5.909342   14.201267    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578085    8.156626   14.170028    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574295    6.662124   16.243692    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288516    8.863729   16.275491    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001104    6.661532   16.290273    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299836    1.474786   14.194278    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585719    3.700573   14.203678    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164447    4.451241   16.232947    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580876    2.206521   16.379302    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160134    5.931213   14.175175    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442788    8.150789   14.173814    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718538    8.888469   16.257867    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433828    6.673594   16.285564    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147014    8.884035   16.246711    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348698    1.714682   19.835815    ( 0.0000,  0.0000,  0.0000)
  49 H      6.249638    2.977462   17.215965    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812015    2.513450   20.012717    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052452    4.636109   19.734835    ( 0.0000,  0.0000,  0.0000)
  52 H      4.227599    4.646808   18.673267    ( 0.0000,  0.0000,  0.0000)
  53 H      0.723659    3.789258   19.691551    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388707    4.690743   18.555734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.857827    1.608435   20.311111    ( 0.0000,  0.0000,  0.0000)
  56 H      4.836023    3.195272   20.371338    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368071    5.983184   19.684743    ( 0.0000,  0.0000,  0.0000)
  58 H      7.458278    6.946774   18.627354    ( 0.0000,  0.0000,  0.0000)
  59 H      6.774425    6.901220   20.075746    ( 0.0000,  0.0000,  0.0000)
  60 H      3.075555    9.066473   19.688063    ( 0.0000,  0.0000,  0.0000)
  61 H      4.260456    9.039077   18.643903    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810194    8.258004   19.739226    ( 0.0000,  0.0000,  0.0000)
  63 H      1.252131    9.219259   18.587950    ( 0.0000,  0.0000,  0.0000)
  64 H      4.869778    6.055188   20.290642    ( 0.0000,  0.0000,  0.0000)
  65 H      4.858362    7.650036   20.321716    ( 0.0000,  0.0000,  0.0000)
  66 O      7.740092    2.566615   19.555586    ( 0.0000,  0.0000,  0.0000)
  67 O      4.065840    4.658089   19.650309    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326618    0.209707   19.580604    ( 0.0000,  0.0000,  0.0000)
  69 O      5.362637    2.403847   20.676309    ( 0.0000,  0.0000,  0.0000)
  70 O      7.716803    6.954236   19.589379    ( 0.0000,  0.0000,  0.0000)
  71 O      4.084999    9.084587   19.617350    ( 0.0000,  0.0000,  0.0000)
  72 O      1.316402    4.671326   19.558525    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368631    6.843200   20.659914    ( 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     8.846391    1.488152   14.205197    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145752    3.699772   14.188617    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451104    1.485723   14.194073    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722844    3.698845   14.169203    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996441    4.444701   16.317685    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706524    2.207359   16.317338    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420687    4.449397   16.233597    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145435    2.203678   16.265583    ( 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    11.443160    5.934697   14.183334    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727730    8.155031   14.180123    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007724    5.909744   14.200888    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292354    8.155824   14.172276    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292256    6.657400   16.253389    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003414    8.859643   16.276091    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719981    6.661509   16.284829    ( 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    14.012314    1.471332   14.190947    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293099    3.696897   14.182645    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880783    4.454109   16.301266    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292339    2.208558   16.361741    ( 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     8.868823    5.922548   14.190669    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152183    8.152769   14.166873    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434296    8.889646   16.246890    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152117    6.681500   16.267949    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856467    8.884239   16.241036    ( 0.0000,  0.0000,  0.0000)
 122 H      8.229842    1.755400   19.886694    ( 0.0000,  0.0000,  0.0000)
 123 H     13.964062    2.968467   17.210990    ( 0.0000,  0.0000,  0.0000)
 124 H     14.355893    2.488510   20.050667    ( 0.0000,  0.0000,  0.0000)
 125 H     10.612295    4.720553   19.615274    ( 0.0000,  0.0000,  0.0000)
 126 H     11.941064    4.671289   18.620834    ( 0.0000,  0.0000,  0.0000)
 127 H      8.640803    3.853034   19.646872    ( 0.0000,  0.0000,  0.0000)
 128 H     12.411893    1.572259   20.280854    ( 0.0000,  0.0000,  0.0000)
 129 H     12.353548    3.162963   20.314647    ( 0.0000,  0.0000,  0.0000)
 130 H      8.682199    5.511331   19.677584    ( 0.0000,  0.0000,  0.0000)
 131 H     15.049980    6.875784   18.596161    ( 0.0000,  0.0000,  0.0000)
 132 H     13.757583    6.735604   20.248176    ( 0.0000,  0.0000,  0.0000)
 133 H     10.763176    8.968362   19.630621    ( 0.0000,  0.0000,  0.0000)
 134 H     11.983387    8.990912   18.602807    ( 0.0000,  0.0000,  0.0000)
 135 H      8.624288    8.279525   19.690474    ( 0.0000,  0.0000,  0.0000)
 136 H      9.054350    9.348892   18.612372    ( 0.0000,  0.0000,  0.0000)
 137 H     12.281178    5.832459   20.115078    ( 0.0000,  0.0000,  0.0000)
 138 H     12.359456    7.580769   20.190103    ( 0.0000,  0.0000,  0.0000)
 139 O     15.281227    2.554839   19.589506    ( 0.0000,  0.0000,  0.0000)
 140 O     11.712384    4.728547   19.590597    ( 0.0000,  0.0000,  0.0000)
 141 O      9.200646    0.224799   19.569889    ( 0.0000,  0.0000,  0.0000)
 142 O     12.860188    2.378246   20.660829    ( 0.0000,  0.0000,  0.0000)
 143 O     15.217023    6.838622   19.582298    ( 0.0000,  0.0000,  0.0000)
 144 O     11.797686    8.938263   19.575360    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249361    4.690884   19.554854    ( 0.0000,  0.0000,  0.0000)
 146 O     12.788553    6.724600   20.601947    ( 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  22:02:14  -3.27   +inf  -537.381233    4             
iter:   2  22:03:12  -3.77  -2.79  -537.333368    3             
iter:   3  22:04:09  -4.54  -2.90  -537.276651    3             
iter:   4  22:05:06  -4.53  -3.24  -537.261730    3             
iter:   5  22:06:03  -4.81  -3.36  -537.256831    3             
iter:   6  22:07:00  -5.23  -3.43  -537.255480    2             
iter:   7  22:07:57  -5.70  -3.53  -537.253543    2             
iter:   8  22:08:55  -5.41  -3.74  -537.252935    3             
iter:   9  22:09:52  -6.09  -3.97  -537.252909    2             
iter:  10  22:10:49  -6.13  -3.87  -537.252683    2             
iter:  11  22:11:46  -6.37  -4.17  -537.252814    2             
iter:  12  22:12:43  -6.85  -4.26  -537.252904    2             
iter:  13  22:13:40  -6.67  -4.23  -537.252717    2             
iter:  14  22:14:37  -7.17  -4.52  -537.252661    2             
iter:  15  22:15:34  -7.20  -4.65  -537.252717    2             
iter:  16  22:16:31  -7.96  -4.76  -537.252676    2             

Converged after 16 iterations.

Dipole moment: (87.393655, -38.777916, -0.745647) |e|*Ang

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

Kinetic:       -1212.061068
Potential:     +908.176988
External:        +0.000000
XC:            -254.711302
Entropy (-ST):   -1.055562
Local:          +21.870487
--------------------------
Free energy:   -537.780457
Extrapolated:  -537.252676

Fermi level: -2.63997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77869    0.40007
  0   592     -2.69147    0.31299
  0   593     -2.64720    0.25903
  0   594     -2.59457    0.19420

  1   591     -2.77212    0.39471
  1   592     -2.71692    0.34171
  1   593     -2.70098    0.32398
  1   594     -2.64284    0.25358


No gap

Forces in eV/Ang:
  0 Cu   -0.00113    0.00021    0.03833
  1 Cu   -0.00514   -0.00060    0.04986
  2 Cu    0.00116   -0.00805    0.04201
  3 Cu    0.00695   -0.00156    0.02794
  4 Cu   -0.01827   -0.02474   -0.10909
  5 Cu   -0.00503    0.02833    0.04575
  6 Cu    0.02291   -0.00871   -0.01969
  7 Cu   -0.01300    0.00242   -0.06642
  8 Cu   -0.00244   -0.00163   -0.00351
  9 Cu    0.00028   -0.00082   -0.00694
 10 Cu   -0.00026   -0.00035   -0.00341
 11 Cu    0.00330    0.00351   -0.00099
 12 Cu   -0.00080    0.00258   -0.00603
 13 Cu    0.00465    0.00129   -0.01072
 14 Cu    0.00332    0.00246   -0.01372
 15 Cu    0.00023   -0.00371   -0.00466
 16 Cu   -0.00033    0.00523    0.04928
 17 Cu    0.00891    0.00003    0.03715
 18 Cu    0.00730    0.00164    0.03759
 19 Cu   -0.00513   -0.00371    0.03591
 20 Cu   -0.01920   -0.04254   -0.03878
 21 Cu   -0.00431    0.02183   -0.09047
 22 Cu   -0.01083   -0.00219   -0.04378
 23 Cu    0.00016   -0.00294   -0.00414
 24 Cu    0.00399   -0.00104   -0.00047
 25 Cu    0.00133    0.00275   -0.00046
 26 Cu    0.00024   -0.00485    0.00727
 27 Cu   -0.00470    0.00152   -0.01608
 28 Cu   -0.00101   -0.00346   -0.01411
 29 Cu    0.00052    0.00194   -0.01874
 30 Cu    0.00575    0.00245    0.04691
 31 Cu    0.00373   -0.00451    0.04959
 32 Cu    0.00519    0.01908   -0.08920
 33 Cu    0.00053   -0.01935   -0.08497
 34 Cu    0.00330   -0.00093   -0.00136
 35 Cu    0.00271    0.00016    0.00066
 36 Cu   -0.00335   -0.00496   -0.00077
 37 Cu   -0.00012    0.00183    0.00268
 38 Cu   -0.00451    0.00830    0.04091
 39 Cu   -0.00383    0.00619    0.05325
 40 Cu   -0.00651   -0.00150   -0.10332
 41 Cu    0.00946   -0.00941   -0.07422
 42 Cu    0.01289    0.00560   -0.05605
 43 Cu   -0.00448   -0.00016   -0.00279
 44 Cu   -0.00121    0.00233    0.00016
 45 Cu   -0.00245    0.00080   -0.01994
 46 Cu   -0.00204    0.00224   -0.01285
 47 Cu   -0.00425   -0.00201   -0.00155
 48 H    -0.05134    0.11431   -0.05365
 49 H    -0.00350   -0.00420    0.00597
 50 H     0.11326    0.04765   -0.06492
 51 H     0.15888    0.01056   -0.00299
 52 H     0.00709   -0.02261   -0.14116
 53 H     0.15469    0.23343   -0.01087
 54 H     0.00800    0.01699    0.21559
 55 H     0.18279    0.31552    0.12825
 56 H    -0.02187    0.02623   -0.02880
 57 H     0.03202   -0.02547   -0.00888
 58 H     0.05469    0.00165    0.02090
 59 H     0.03462    0.04298   -0.01236
 60 H     0.00528   -0.01768   -0.00961
 61 H     0.02041    0.02913   -0.19384
 62 H     0.02265    0.01902   -0.00883
 63 H     0.02286   -0.00208    0.07369
 64 H    -0.08092   -0.06914    0.04639
 65 H     0.15418   -0.26398    0.14318
 66 O    -0.01256   -0.33514    0.21274
 67 O    -0.18684   -0.03821    0.06425
 68 O    -0.03603    0.02904   -0.06201
 69 O    -0.23170   -0.36440   -0.15803
 70 O    -0.23577   -0.02936   -0.01676
 71 O    -0.02684    0.01414    0.14772
 72 O    -0.21558   -0.32368   -0.19976
 73 O    -0.05463    0.35559   -0.15490
 74 Cu    0.00004    0.00057    0.04027
 75 Cu   -0.00501   -0.00271    0.04692
 76 Cu   -0.00079   -0.00386    0.03922
 77 Cu    0.00195   -0.00551    0.02348
 78 Cu   -0.04156   -0.00707   -0.08981
 79 Cu   -0.01273    0.03533    0.02992
 80 Cu    0.00725   -0.02421   -0.07302
 81 Cu   -0.01142    0.00212   -0.08534
 82 Cu    0.00176   -0.00200    0.00314
 83 Cu    0.00586    0.00028    0.00290
 84 Cu    0.00043    0.00114    0.00065
 85 Cu   -0.00320    0.00217    0.00059
 86 Cu    0.00088    0.00258   -0.00193
 87 Cu   -0.00263   -0.00059   -0.00087
 88 Cu    0.00570    0.00181    0.00118
 89 Cu    0.00373    0.00102    0.00444
 90 Cu   -0.00013    0.00427    0.04856
 91 Cu    0.01084   -0.00037    0.03908
 92 Cu    0.00553    0.00484    0.03743
 93 Cu   -0.00596   -0.00106    0.03175
 94 Cu   -0.01126   -0.04182   -0.04697
 95 Cu    0.00063    0.02324   -0.10079
 96 Cu   -0.01744    0.00630   -0.08709
 97 Cu   -0.00211   -0.00485    0.00206
 98 Cu   -0.00341   -0.00052   -0.00058
 99 Cu   -0.00179   -0.00162   -0.00557
100 Cu   -0.00212   -0.00206    0.00150
101 Cu   -0.00081    0.00265   -0.00858
102 Cu    0.00371    0.00207   -0.00728
103 Cu    0.00176    0.00022   -0.01391
104 Cu   -0.00023    0.00150    0.04260
105 Cu    0.00096    0.00014    0.05204
106 Cu    0.01101    0.01648   -0.09049
107 Cu   -0.00581   -0.00500   -0.05026
108 Cu   -0.00117    0.00141   -0.00050
109 Cu   -0.00457   -0.00098   -0.00216
110 Cu    0.00119    0.00037    0.00601
111 Cu   -0.00141   -0.00182    0.00094
112 Cu   -0.00356    0.00753    0.03989
113 Cu   -0.00260    0.00480    0.05011
114 Cu   -0.01297   -0.03076   -0.07955
115 Cu    0.00924   -0.00612   -0.09100
116 Cu   -0.00427    0.00241   -0.03527
117 Cu    0.00098    0.00012    0.00154
118 Cu   -0.00153    0.00244    0.00778
119 Cu    0.00107   -0.00044   -0.00895
120 Cu    0.00451   -0.00070   -0.00123
121 Cu    0.00035   -0.00113   -0.00214
122 H    -0.13739    0.26259   -0.12391
123 H    -0.00652    0.00263   -0.00551
124 H     0.16929    0.04081   -0.11264
125 H    -0.07539    0.01834    0.01789
126 H     0.00442    0.05099    0.08223
127 H     0.07956    0.09263   -0.00660
128 H    -0.04071   -0.04847   -0.02769
129 H    -0.04796    0.03858   -0.01757
130 H    -0.02935    0.05683    0.01843
131 H    -0.01963    0.00074   -0.01106
132 H     0.09787   -0.01038    0.06605
133 H     0.04028   -0.00888   -0.02135
134 H     0.08146   -0.02121   -0.23163
135 H     0.03284    0.08201   -0.00304
136 H     0.00217    0.03633   -0.16680
137 H     0.03118    0.04583    0.14110
138 H     0.02786    0.01081    0.10506
139 O    -0.16867   -0.12853    0.16045
140 O     0.20738    0.05406   -0.03451
141 O    -0.03792   -0.08781    0.20781
142 O     0.08928    0.01470    0.03698
143 O    -0.05121    0.04182    0.03285
144 O    -0.05456   -0.02917    0.29927
145 O    -0.07113   -0.19418    0.02255
146 O    -0.16287   -0.10537   -0.10005

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|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.139878    1.486556   14.205615    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444098    3.694640   14.175922    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741221    1.483830   14.201385    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008175    3.699156   14.174070    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277463    4.446336   16.314730    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991670    2.209091   16.326268    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695593    4.448155   16.251485    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431053    2.209014   16.274149    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729702    5.932681   14.190079    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013346    8.154704   14.184706    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290999    5.909710   14.201320    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578600    8.156815   14.170667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574475    6.662163   16.243474    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288597    8.863773   16.275154    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001750    6.661174   16.290065    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299964    1.474694   14.193989    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585928    3.700432   14.202949    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164523    4.450961   16.232973    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580614    2.206708   16.379095    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159888    5.931196   14.174897    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442826    8.150767   14.173685    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718499    8.888310   16.257295    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434008    6.673316   16.284238    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146909    8.883724   16.246604    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354124    1.715323   19.836705    ( 0.0000,  0.0000,  0.0000)
  49 H      6.248661    2.977440   17.215735    ( 0.0000,  0.0000,  0.0000)
  50 H      6.809885    2.514375   20.007745    ( 0.0000,  0.0000,  0.0000)
  51 H      3.047389    4.638305   19.729312    ( 0.0000,  0.0000,  0.0000)
  52 H      4.226676    4.639708   18.673122    ( 0.0000,  0.0000,  0.0000)
  53 H      0.728838    3.793379   19.691580    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388805    4.693834   18.557643    ( 0.0000,  0.0000,  0.0000)
  55 H      4.859194    1.606461   20.312705    ( 0.0000,  0.0000,  0.0000)
  56 H      4.830132    3.192435   20.370446    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368587    5.982317   19.685876    ( 0.0000,  0.0000,  0.0000)
  58 H      7.445621    6.946407   18.628383    ( 0.0000,  0.0000,  0.0000)
  59 H      6.771696    6.899980   20.081910    ( 0.0000,  0.0000,  0.0000)
  60 H      3.067999    9.063544   19.683735    ( 0.0000,  0.0000,  0.0000)
  61 H      4.260067    9.036820   18.645183    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808317    8.256954   19.739866    ( 0.0000,  0.0000,  0.0000)
  63 H      1.250423    9.218280   18.589549    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866833    6.050801   20.296387    ( 0.0000,  0.0000,  0.0000)
  65 H      4.853407    7.644169   20.329014    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736872    2.564433   19.559179    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059363    4.655977   19.649968    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324492    0.208677   19.581002    ( 0.0000,  0.0000,  0.0000)
  69 O      5.357505    2.400027   20.670626    ( 0.0000,  0.0000,  0.0000)
  70 O      7.707058    6.953570   19.589360    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079406    9.078927   19.618760    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314027    4.667728   19.555874    ( 0.0000,  0.0000,  0.0000)
  73 O      5.365658    6.842023   20.662198    ( 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     8.846685    1.488066   14.205313    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146352    3.699167   14.187992    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451112    1.485330   14.194976    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722890    3.698480   14.169824    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996078    4.444778   16.317802    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706071    2.207224   16.317587    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420371    4.449448   16.233598    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145460    2.203920   16.266324    ( 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    11.443145    5.934623   14.183627    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727266    8.154821   14.180924    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007355    5.909638   14.201307    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291997    8.155504   14.172332    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292282    6.657412   16.253783    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003440    8.859478   16.276446    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719762    6.661282   16.286205    ( 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    14.012086    1.470960   14.191275    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292772    3.696772   14.182611    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880631    4.453897   16.299665    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292109    2.208120   16.361088    ( 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     8.869379    5.922740   14.190142    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152132    8.152826   14.167882    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434263    8.889499   16.247818    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152227    6.680900   16.268715    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856646    8.884433   16.241893    ( 0.0000,  0.0000,  0.0000)
 122 H      8.225368    1.757284   19.884662    ( 0.0000,  0.0000,  0.0000)
 123 H     13.964289    2.968409   17.210646    ( 0.0000,  0.0000,  0.0000)
 124 H     14.364231    2.488413   20.048320    ( 0.0000,  0.0000,  0.0000)
 125 H     10.610948    4.718082   19.614629    ( 0.0000,  0.0000,  0.0000)
 126 H     11.938406    4.667428   18.620358    ( 0.0000,  0.0000,  0.0000)
 127 H      8.638241    3.855737   19.650632    ( 0.0000,  0.0000,  0.0000)
 128 H     12.412177    1.571644   20.280814    ( 0.0000,  0.0000,  0.0000)
 129 H     12.355687    3.162522   20.315795    ( 0.0000,  0.0000,  0.0000)
 130 H      8.674661    5.512820   19.676935    ( 0.0000,  0.0000,  0.0000)
 131 H     15.051796    6.876289   18.596238    ( 0.0000,  0.0000,  0.0000)
 132 H     13.760690    6.738131   20.235410    ( 0.0000,  0.0000,  0.0000)
 133 H     10.758829    8.969185   19.632086    ( 0.0000,  0.0000,  0.0000)
 134 H     11.977384    8.991593   18.600635    ( 0.0000,  0.0000,  0.0000)
 135 H      8.617761    8.281207   19.691346    ( 0.0000,  0.0000,  0.0000)
 136 H      9.049398    9.347648   18.610654    ( 0.0000,  0.0000,  0.0000)
 137 H     12.281689    5.830986   20.102971    ( 0.0000,  0.0000,  0.0000)
 138 H     12.357466    7.583792   20.177377    ( 0.0000,  0.0000,  0.0000)
 139 O     15.285807    2.553377   19.593533    ( 0.0000,  0.0000,  0.0000)
 140 O     11.713457    4.723247   19.590507    ( 0.0000,  0.0000,  0.0000)
 141 O      9.193339    0.224193   19.571449    ( 0.0000,  0.0000,  0.0000)
 142 O     12.864420    2.377089   20.659947    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218917    6.838859   19.582479    ( 0.0000,  0.0000,  0.0000)
 144 O     11.792915    8.939528   19.578123    ( 0.0000,  0.0000,  0.0000)
 145 O      9.245756    4.692971   19.555212    ( 0.0000,  0.0000,  0.0000)
 146 O     12.786482    6.724255   20.584246    ( 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  22:18:07  -3.75   +inf  -537.323188    4             
iter:   2  22:19:04  -4.06  -2.96  -537.297788    3             
iter:   3  22:20:01  -4.87  -3.06  -537.269318    3             
iter:   4  22:20:58  -5.06  -3.49  -537.264331    3             
iter:   5  22:21:55  -5.23  -3.62  -537.262030    3             
iter:   6  22:22:52  -5.79  -3.66  -537.261453    3             
iter:   7  22:23:49  -6.08  -3.77  -537.261083    2             
iter:   8  22:24:46  -6.04  -4.02  -537.261184    3             
iter:   9  22:25:43  -6.52  -4.21  -537.261357    2             
iter:  10  22:26:40  -6.43  -4.09  -537.260947    2             
iter:  11  22:27:37  -7.23  -4.42  -537.260917    2             
iter:  12  22:28:34  -7.27  -4.54  -537.260882    2             
iter:  13  22:29:31  -7.00  -4.47  -537.260949    2             
iter:  14  22:30:28  -7.74  -4.82  -537.260958    2             

Converged after 14 iterations.

Dipole moment: (87.178192, -38.759992, -0.756580) |e|*Ang

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

Kinetic:       -1211.174850
Potential:     +907.620750
External:        +0.000000
XC:            -255.050759
Entropy (-ST):   -1.055539
Local:          +21.871671
--------------------------
Free energy:   -537.788727
Extrapolated:  -537.260958

Fermi level: -2.64435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.78306    0.40006
  0   592     -2.69580    0.31292
  0   593     -2.65161    0.25906
  0   594     -2.59898    0.19423

  1   591     -2.77644    0.39466
  1   592     -2.72125    0.34165
  1   593     -2.70532    0.32394
  1   594     -2.64728    0.25366


No gap

Forces in eV/Ang:
  0 Cu   -0.00084   -0.00005    0.03799
  1 Cu   -0.00491   -0.00080    0.04961
  2 Cu    0.00110   -0.00819    0.04242
  3 Cu    0.00707   -0.00167    0.02792
  4 Cu   -0.01904   -0.02511   -0.10940
  5 Cu   -0.00593    0.02845    0.04595
  6 Cu    0.02331   -0.00949   -0.02107
  7 Cu   -0.01267    0.00188   -0.06637
  8 Cu   -0.00123   -0.00273   -0.00329
  9 Cu   -0.00068   -0.00114   -0.00838
 10 Cu   -0.00071    0.00049   -0.00190
 11 Cu    0.00382    0.00293    0.00011
 12 Cu    0.00062    0.00180   -0.00204
 13 Cu    0.00671   -0.00015   -0.00774
 14 Cu    0.00233    0.00180   -0.00953
 15 Cu   -0.00083   -0.00326   -0.00298
 16 Cu   -0.00043    0.00542    0.04900
 17 Cu    0.00890    0.00044    0.03732
 18 Cu    0.00748    0.00196    0.03718
 19 Cu   -0.00504   -0.00345    0.03515
 20 Cu   -0.01790   -0.04131   -0.03761
 21 Cu   -0.00403    0.02238   -0.09062
 22 Cu   -0.01012   -0.00175   -0.04483
 23 Cu   -0.00219   -0.00359   -0.00685
 24 Cu    0.00176   -0.00005   -0.00280
 25 Cu    0.00106    0.00029   -0.00190
 26 Cu   -0.00004   -0.00482    0.00360
 27 Cu   -0.00191    0.00134   -0.01368
 28 Cu    0.00079   -0.00296   -0.00723
 29 Cu   -0.00070    0.00428   -0.01717
 30 Cu    0.00579    0.00225    0.04691
 31 Cu    0.00357   -0.00484    0.05021
 32 Cu    0.00632    0.01862   -0.08841
 33 Cu   -0.00030   -0.01911   -0.08380
 34 Cu    0.00250    0.00002   -0.00052
 35 Cu    0.00250    0.00039    0.00216
 36 Cu   -0.00396   -0.00382   -0.00087
 37 Cu    0.00097   -0.00023    0.00408
 38 Cu   -0.00455    0.00863    0.04152
 39 Cu   -0.00363    0.00627    0.05313
 40 Cu   -0.00761   -0.00136   -0.10227
 41 Cu    0.00966   -0.00898   -0.07324
 42 Cu    0.01240    0.00582   -0.05479
 43 Cu   -0.00432   -0.00079   -0.00254
 44 Cu   -0.00268    0.00263    0.00134
 45 Cu   -0.00289   -0.00035   -0.02010
 46 Cu   -0.00347    0.00348   -0.00934
 47 Cu   -0.00451   -0.00223   -0.00338
 48 H    -0.03495    0.04822   -0.02405
 49 H    -0.00179   -0.00373    0.00484
 50 H     0.01761    0.01286    0.00577
 51 H     0.10490   -0.00205    0.01584
 52 H     0.00235   -0.02022   -0.10593
 53 H     0.04323    0.06410   -0.00408
 54 H     0.00199   -0.00157    0.05791
 55 H     0.02794    0.12469    0.02755
 56 H    -0.04462    0.00559   -0.03498
 57 H     0.01686   -0.01287   -0.00993
 58 H     0.03470    0.00258    0.02427
 59 H    -0.03876    0.04300   -0.01195
 60 H     0.05987   -0.01926   -0.00378
 61 H     0.01226    0.02576   -0.14744
 62 H     0.02254    0.01835   -0.00541
 63 H     0.01467    0.00261    0.02820
 64 H    -0.05686   -0.02025    0.05949
 65 H     0.07772   -0.14144    0.08365
 66 O     0.01293   -0.10953    0.05287
 67 O    -0.10463   -0.02179    0.03787
 68 O    -0.01795    0.02817   -0.01654
 69 O    -0.04922   -0.14988   -0.03308
 70 O    -0.09187   -0.02596   -0.02769
 71 O    -0.06499    0.03859    0.11230
 72 O    -0.08306   -0.09268   -0.04291
 73 O    -0.00880    0.17087   -0.10390
 74 Cu   -0.00003    0.00029    0.04180
 75 Cu   -0.00513   -0.00305    0.04817
 76 Cu   -0.00068   -0.00414    0.04025
 77 Cu    0.00207   -0.00597    0.02470
 78 Cu   -0.04023   -0.00856   -0.08867
 79 Cu   -0.01200    0.03440    0.03246
 80 Cu    0.00675   -0.02453   -0.07101
 81 Cu   -0.01198    0.00119   -0.08251
 82 Cu    0.00196   -0.00190    0.00431
 83 Cu    0.00400    0.00198    0.00673
 84 Cu    0.00014    0.00099   -0.00145
 85 Cu   -0.00315    0.00274   -0.00253
 86 Cu    0.00143    0.00140    0.00025
 87 Cu   -0.00222   -0.00162   -0.00051
 88 Cu    0.00490    0.00091    0.00153
 89 Cu    0.00312   -0.00089    0.00277
 90 Cu   -0.00022    0.00451    0.04976
 91 Cu    0.01060   -0.00028    0.04009
 92 Cu    0.00562    0.00502    0.03860
 93 Cu   -0.00608   -0.00079    0.03367
 94 Cu   -0.01250   -0.04201   -0.04468
 95 Cu    0.00079    0.02304   -0.09845
 96 Cu   -0.01860    0.00647   -0.08550
 97 Cu   -0.00132   -0.00434    0.00253
 98 Cu   -0.00141   -0.00060   -0.00187
 99 Cu   -0.00062   -0.00058   -0.00706
100 Cu   -0.00104   -0.00112    0.00222
101 Cu   -0.00112    0.00298   -0.00777
102 Cu    0.00149    0.00127   -0.00630
103 Cu    0.00033    0.00304   -0.01337
104 Cu   -0.00051    0.00128    0.04388
105 Cu    0.00072    0.00004    0.05291
106 Cu    0.01003    0.01619   -0.08907
107 Cu   -0.00529   -0.00612   -0.05127
108 Cu   -0.00088    0.00113   -0.00158
109 Cu   -0.00294   -0.00033   -0.00366
110 Cu    0.00245    0.00067    0.00898
111 Cu   -0.00229   -0.00160    0.00339
112 Cu   -0.00358    0.00780    0.04052
113 Cu   -0.00255    0.00526    0.05130
114 Cu   -0.01176   -0.02911   -0.07843
115 Cu    0.00893   -0.00558   -0.08807
116 Cu   -0.00313    0.00267   -0.03579
117 Cu    0.00011   -0.00084    0.00491
118 Cu   -0.00048    0.00198    0.00556
119 Cu    0.00086   -0.00161   -0.00896
120 Cu    0.00498    0.00288   -0.00329
121 Cu    0.00190   -0.00072   -0.00073
122 H    -0.05423    0.08106   -0.03459
123 H    -0.00614    0.00222   -0.00423
124 H     0.03311    0.01074   -0.03277
125 H    -0.02468    0.02624    0.03227
126 H     0.01460    0.03445    0.05787
127 H     0.08479    0.08367   -0.01392
128 H    -0.01483   -0.01261   -0.00469
129 H    -0.02274    0.00908   -0.00130
130 H     0.01262    0.02655    0.01209
131 H    -0.01222   -0.00230   -0.01363
132 H     0.00538   -0.02274    0.09571
133 H     0.02792   -0.01343   -0.00472
134 H     0.04892   -0.02410   -0.05584
135 H     0.00160    0.03397    0.00392
136 H     0.01229    0.00908   -0.06277
137 H     0.01668    0.03877    0.13932
138 H     0.01761   -0.01000    0.10715
139 O    -0.04213   -0.04500    0.03952
140 O     0.11168    0.04986   -0.04473
141 O     0.00151   -0.01551    0.09321
142 O     0.01851    0.00859    0.01175
143 O    -0.04763    0.02015    0.03630
144 O    -0.00523   -0.01344    0.09059
145 O    -0.09754   -0.15822    0.03457
146 O    -0.04168   -0.05766   -0.02676

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     H O          H      O |  
 |   H|    H  OHO      H  H   H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.140131    1.486166   14.205251    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443942    3.694116   14.174420    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741540    1.484677   14.201094    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009176    3.699372   14.174352    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277628    4.446638   16.316484    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993503    2.208439   16.325365    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695366    4.448043   16.250540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430755    2.208972   16.273467    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728168    5.931799   14.187416    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012701    8.155182   14.181924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290405    5.908616   14.200121    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577766    8.155701   14.169046    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574031    6.661959   16.241614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288511    8.863364   16.273923    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999894    6.662521   16.286192    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300471    1.475094   14.194255    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586408    3.700674   14.205665    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163695    4.450674   16.231966    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581414    2.206223   16.381407    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159605    5.930768   14.174647    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442054    8.151053   14.173263    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717990    8.888592   16.254731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432718    6.674147   16.284715    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146274    8.883978   16.245798    ( 0.0000,  0.0000,  0.0000)
  48 H      0.346262    1.714924   19.833784    ( 0.0000,  0.0000,  0.0000)
  49 H      6.249511    2.977205   17.216468    ( 0.0000,  0.0000,  0.0000)
  50 H      6.810563    2.512728   20.017800    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062704    4.629510   19.741786    ( 0.0000,  0.0000,  0.0000)
  52 H      4.223944    4.642921   18.663623    ( 0.0000,  0.0000,  0.0000)
  53 H      0.722057    3.791262   19.690866    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385810    4.688863   18.561746    ( 0.0000,  0.0000,  0.0000)
  55 H      4.851154    1.618474   20.311053    ( 0.0000,  0.0000,  0.0000)
  56 H      4.831714    3.191808   20.366129    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368555    5.984488   19.682560    ( 0.0000,  0.0000,  0.0000)
  58 H      7.468300    6.948453   18.624093    ( 0.0000,  0.0000,  0.0000)
  59 H      6.764001    6.906587   20.065871    ( 0.0000,  0.0000,  0.0000)
  60 H      3.081795    9.065013   19.691595    ( 0.0000,  0.0000,  0.0000)
  61 H      4.256895    9.045898   18.634669    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814305    8.262490   19.738309    ( 0.0000,  0.0000,  0.0000)
  63 H      1.253364    9.220911   18.587885    ( 0.0000,  0.0000,  0.0000)
  64 H      4.862380    6.054332   20.299100    ( 0.0000,  0.0000,  0.0000)
  65 H      4.858253    7.644396   20.325535    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736865    2.560240   19.554536    ( 0.0000,  0.0000,  0.0000)
  67 O      4.067057    4.654680   19.644011    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326979    0.212611   19.578971    ( 0.0000,  0.0000,  0.0000)
  69 O      5.352498    2.391533   20.676867    ( 0.0000,  0.0000,  0.0000)
  70 O      7.709025    6.954230   19.589637    ( 0.0000,  0.0000,  0.0000)
  71 O      4.090882    9.092623   19.613035    ( 0.0000,  0.0000,  0.0000)
  72 O      1.309218    4.666569   19.554430    ( 0.0000,  0.0000,  0.0000)
  73 O      5.370363    6.849411   20.656723    ( 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     8.846352    1.488024   14.205882    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145293    3.700678   14.190989    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450897    1.486286   14.192576    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722256    3.699415   14.167875    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997299    4.444491   16.316981    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706850    2.207158   16.316662    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422097    4.449333   16.233971    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145832    2.203102   16.265462    ( 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    11.443012    5.934095   14.183043    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728030    8.155095   14.178397    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007887    5.909536   14.199092    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292356    8.155925   14.172061    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292008    6.657382   16.251412    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003538    8.859946   16.274422    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720651    6.662214   16.281109    ( 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    14.012212    1.471789   14.190150    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292876    3.696566   14.181982    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881748    4.454388   16.306334    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292190    2.208644   16.362756    ( 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     8.868478    5.921591   14.192296    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152214    8.152664   14.165864    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434692    8.889662   16.244454    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152992    6.682680   16.266255    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856655    8.883905   16.239922    ( 0.0000,  0.0000,  0.0000)
 122 H      8.224478    1.756009   19.886494    ( 0.0000,  0.0000,  0.0000)
 123 H     13.962660    2.968819   17.210786    ( 0.0000,  0.0000,  0.0000)
 124 H     14.356173    2.490238   20.046721    ( 0.0000,  0.0000,  0.0000)
 125 H     10.612988    4.725856   19.619984    ( 0.0000,  0.0000,  0.0000)
 126 H     11.943906    4.676335   18.625800    ( 0.0000,  0.0000,  0.0000)
 127 H      8.644424    3.852624   19.642909    ( 0.0000,  0.0000,  0.0000)
 128 H     12.410705    1.571272   20.281154    ( 0.0000,  0.0000,  0.0000)
 129 H     12.348288    3.164565   20.314044    ( 0.0000,  0.0000,  0.0000)
 130 H      8.691679    5.510528   19.681710    ( 0.0000,  0.0000,  0.0000)
 131 H     15.048013    6.875844   18.597204    ( 0.0000,  0.0000,  0.0000)
 132 H     13.758985    6.728886   20.266540    ( 0.0000,  0.0000,  0.0000)
 133 H     10.766972    8.964222   19.630295    ( 0.0000,  0.0000,  0.0000)
 134 H     11.992619    8.986193   18.600636    ( 0.0000,  0.0000,  0.0000)
 135 H      8.623402    8.280903   19.691565    ( 0.0000,  0.0000,  0.0000)
 136 H      9.060117    9.348492   18.614017    ( 0.0000,  0.0000,  0.0000)
 137 H     12.278890    5.835378   20.138829    ( 0.0000,  0.0000,  0.0000)
 138 H     12.359888    7.580998   20.210229    ( 0.0000,  0.0000,  0.0000)
 139 O     15.272736    2.556757   19.588607    ( 0.0000,  0.0000,  0.0000)
 140 O     11.718218    4.737823   19.589053    ( 0.0000,  0.0000,  0.0000)
 141 O      9.204582    0.224728   19.573447    ( 0.0000,  0.0000,  0.0000)
 142 O     12.860560    2.379082   20.662480    ( 0.0000,  0.0000,  0.0000)
 143 O     15.210724    6.839290   19.582606    ( 0.0000,  0.0000,  0.0000)
 144 O     11.804567    8.935445   19.581623    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249777    4.685441   19.558600    ( 0.0000,  0.0000,  0.0000)
 146 O     12.786318    6.720356   20.616512    ( 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  22:32:04  -3.28   +inf  -537.305961    3             
iter:   2  22:33:01  -4.24  -3.00  -537.290656    3             
iter:   3  22:33:58  -5.02  -3.12  -537.277408    3             
iter:   4  22:34:55  -4.88  -3.31  -537.272694    3             
iter:   5  22:35:52  -5.12  -3.46  -537.270515    2             
iter:   6  22:36:49  -5.36  -3.57  -537.269602    3             
iter:   7  22:37:46  -5.93  -3.72  -537.269147    2             
iter:   8  22:38:43  -5.52  -3.87  -537.268819    2             
iter:   9  22:39:40  -6.30  -4.04  -537.268553    2             
iter:  10  22:40:37  -6.36  -4.25  -537.268593    2             
iter:  11  22:41:34  -6.53  -4.37  -537.268819    2             
iter:  12  22:42:31  -6.83  -4.25  -537.268592    2             
iter:  13  22:43:28  -7.62  -4.56  -537.268599    2             

Converged after 13 iterations.

Dipole moment: (87.905139, -38.518224, -0.733401) |e|*Ang

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

Kinetic:       -1210.875409
Potential:     +907.365942
External:        +0.000000
XC:            -255.116448
Entropy (-ST):   -1.055372
Local:          +21.885002
--------------------------
Free energy:   -537.796285
Extrapolated:  -537.268599

Fermi level: -2.63547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77443    0.40026
  0   592     -2.68699    0.31302
  0   593     -2.64286    0.25924
  0   594     -2.59025    0.19442

  1   591     -2.76767    0.39476
  1   592     -2.71265    0.34195
  1   593     -2.69615    0.32361
  1   594     -2.63818    0.25339


No gap

Forces in eV/Ang:
  0 Cu   -0.00074   -0.00001    0.03712
  1 Cu   -0.00492   -0.00056    0.04857
  2 Cu    0.00115   -0.00807    0.04105
  3 Cu    0.00703   -0.00136    0.02679
  4 Cu   -0.01716   -0.02420   -0.11174
  5 Cu   -0.00483    0.02879    0.04450
  6 Cu    0.02476   -0.00830   -0.01848
  7 Cu   -0.01213    0.00422   -0.06967
  8 Cu   -0.00402    0.00098   -0.00129
  9 Cu   -0.00001    0.00049   -0.00104
 10 Cu   -0.00043   -0.00147   -0.00381
 11 Cu   -0.00095    0.00143   -0.00222
 12 Cu    0.00033    0.00267   -0.00506
 13 Cu   -0.00228    0.00322   -0.00539
 14 Cu    0.00073    0.00236   -0.01237
 15 Cu    0.00292   -0.00173    0.00055
 16 Cu   -0.00049    0.00544    0.04794
 17 Cu    0.00880    0.00034    0.03587
 18 Cu    0.00740    0.00189    0.03642
 19 Cu   -0.00501   -0.00361    0.03457
 20 Cu   -0.01888   -0.04321   -0.04472
 21 Cu   -0.00461    0.02116   -0.09572
 22 Cu   -0.00945   -0.00293   -0.04248
 23 Cu    0.00182    0.00177    0.00482
 24 Cu    0.00406   -0.00227    0.00658
 25 Cu   -0.00053    0.00566    0.00223
 26 Cu    0.00285    0.00006    0.01006
 27 Cu   -0.00247    0.00015   -0.00521
 28 Cu    0.00003   -0.00140   -0.01065
 29 Cu    0.00327   -0.00422   -0.01319
 30 Cu    0.00589    0.00216    0.04556
 31 Cu    0.00367   -0.00480    0.04850
 32 Cu    0.00600    0.01879   -0.08969
 33 Cu   -0.00095   -0.02007   -0.08811
 34 Cu    0.00264   -0.00289   -0.00172
 35 Cu    0.00181   -0.00176   -0.00171
 36 Cu    0.00233   -0.00293    0.00031
 37 Cu    0.00253    0.00193    0.00080
 38 Cu   -0.00447    0.00832    0.04034
 39 Cu   -0.00355    0.00602    0.05216
 40 Cu   -0.00755   -0.00231   -0.10412
 41 Cu    0.00778   -0.00871   -0.07939
 42 Cu    0.01029    0.00508   -0.06175
 43 Cu   -0.00274    0.00125   -0.00317
 44 Cu    0.00093   -0.00065   -0.00035
 45 Cu   -0.00175    0.00251   -0.01415
 46 Cu   -0.00006   -0.00256   -0.01311
 47 Cu   -0.00329   -0.00107    0.00082
 48 H    -0.15162    0.23920   -0.09018
 49 H    -0.00361   -0.00327    0.00548
 50 H     0.15530    0.01442   -0.10292
 51 H    -0.07632    0.00656   -0.02906
 52 H    -0.03203   -0.01261   -0.04483
 53 H     0.04914    0.12137   -0.01014
 54 H     0.03137    0.00845   -0.14418
 55 H    -0.15118   -0.29883   -0.13480
 56 H     0.11567   -0.13784    0.05901
 57 H    -0.03967    0.04038   -0.00251
 58 H     0.02742   -0.00439   -0.00837
 59 H    -0.00825    0.02613    0.01151
 60 H     0.04783    0.00155   -0.02813
 61 H     0.00120    0.03509   -0.05906
 62 H    -0.03982   -0.05550    0.00991
 63 H     0.02365    0.00758    0.00611
 64 H     0.06314    0.10349    0.10578
 65 H    -0.02105    0.07289    0.00543
 66 O    -0.19304   -0.09495    0.17467
 67 O     0.09716   -0.01226    0.01188
 68 O     0.01786    0.09098    0.00589
 69 O     0.07261    0.50004    0.04264
 70 O    -0.05220   -0.00968   -0.02466
 71 O    -0.09487   -0.07898    0.01211
 72 O    -0.07594   -0.13945    0.19162
 73 O    -0.05214   -0.18094   -0.08021
 74 Cu   -0.00014    0.00053    0.03981
 75 Cu   -0.00519   -0.00279    0.04668
 76 Cu   -0.00063   -0.00411    0.03843
 77 Cu    0.00222   -0.00598    0.02263
 78 Cu   -0.04403   -0.00556   -0.09125
 79 Cu   -0.01350    0.03494    0.02740
 80 Cu    0.00707   -0.02377   -0.07576
 81 Cu   -0.01137    0.00233   -0.08944
 82 Cu    0.00276   -0.00242    0.00061
 83 Cu    0.00698   -0.00575   -0.00450
 84 Cu    0.00107   -0.00135    0.00901
 85 Cu    0.00043   -0.00109    0.00962
 86 Cu   -0.00346    0.00464   -0.00315
 87 Cu   -0.00565    0.00077   -0.00415
 88 Cu   -0.00040    0.00297    0.00316
 89 Cu    0.00287    0.00499    0.00807
 90 Cu   -0.00041    0.00425    0.04815
 91 Cu    0.01062   -0.00054    0.03850
 92 Cu    0.00581    0.00491    0.03659
 93 Cu   -0.00615   -0.00105    0.03135
 94 Cu   -0.01047   -0.04178   -0.05060
 95 Cu    0.00045    0.02442   -0.10568
 96 Cu   -0.01721    0.00545   -0.09026
 97 Cu   -0.00114    0.00023    0.00131
 98 Cu   -0.00511    0.00087    0.00497
 99 Cu   -0.00224   -0.00080    0.00001
100 Cu   -0.00421   -0.00297   -0.00041
101 Cu   -0.00002    0.00229   -0.00290
102 Cu    0.00360    0.00299   -0.00760
103 Cu   -0.00009   -0.00364   -0.00669
104 Cu   -0.00076    0.00156    0.04239
105 Cu    0.00064    0.00035    0.05153
106 Cu    0.01045    0.01614   -0.09166
107 Cu   -0.00464   -0.00466   -0.04499
108 Cu   -0.00113   -0.00048    0.00423
109 Cu   -0.00432   -0.00155   -0.00084
110 Cu    0.00170    0.00073   -0.00504
111 Cu   -0.00211   -0.00366   -0.00191
112 Cu   -0.00353    0.00775    0.03865
113 Cu   -0.00251    0.00516    0.04941
114 Cu   -0.01246   -0.03272   -0.08017
115 Cu    0.00954   -0.00691   -0.09399
116 Cu   -0.00477    0.00204   -0.03292
117 Cu    0.00439    0.00341   -0.00626
118 Cu   -0.00137    0.00294    0.01061
119 Cu    0.00163    0.00183   -0.00223
120 Cu    0.00134   -0.00912    0.00595
121 Cu   -0.00130   -0.00071    0.00469
122 H    -0.02175    0.05909   -0.04010
123 H    -0.00435    0.00355   -0.00485
124 H    -0.06155    0.01526    0.01075
125 H     0.04315   -0.02488   -0.01937
126 H     0.07264    0.06557   -0.16002
127 H    -0.03198   -0.02554    0.02617
128 H     0.00990    0.02725    0.01734
129 H     0.05059   -0.08515    0.04471
130 H    -0.09730    0.05136    0.02645
131 H    -0.05590    0.01355   -0.06068
132 H     0.02180   -0.00566    0.04609
133 H     0.11193   -0.00809   -0.00412
134 H     0.03266   -0.04986    0.10424
135 H     0.06007    0.10904    0.00692
136 H     0.01469    0.02960   -0.10934
137 H     0.04440    0.00424    0.01625
138 H     0.04104   -0.00907    0.07382
139 O     0.19284   -0.26877    0.07316
140 O    -0.06009    0.00376    0.28105
141 O    -0.08921   -0.13061    0.13101
142 O    -0.09926    0.08066   -0.06813
143 O     0.08774   -0.05375    0.10610
144 O    -0.11175   -0.01678   -0.06442
145 O     0.10940   -0.01708   -0.01571
146 O    -0.03610    0.02160   -0.06417

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|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.140049    1.486293   14.205369    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443993    3.694287   14.174909    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741436    1.484402   14.201188    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008851    3.699302   14.174260    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277574    4.446540   16.315913    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992906    2.208651   16.325659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695439    4.448080   16.250848    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430852    2.208986   16.273689    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728667    5.932086   14.188283    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012911    8.155027   14.182830    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290598    5.908972   14.200511    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578038    8.156064   14.169574    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574176    6.662025   16.242219    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288539    8.863497   16.274324    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000498    6.662082   16.287452    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300306    1.474964   14.194168    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586252    3.700595   14.204781    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163965    4.450767   16.232294    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581154    2.206381   16.380654    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159697    5.930907   14.174728    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442305    8.150960   14.173400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718156    8.888500   16.255566    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433138    6.673877   16.284560    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146480    8.883895   16.246061    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348821    1.715054   19.834735    ( 0.0000,  0.0000,  0.0000)
  49 H      6.249234    2.977281   17.216230    ( 0.0000,  0.0000,  0.0000)
  50 H      6.810342    2.513264   20.014528    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057720    4.632372   19.737726    ( 0.0000,  0.0000,  0.0000)
  52 H      4.224833    4.641875   18.666714    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724264    3.791951   19.691098    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386785    4.690480   18.560411    ( 0.0000,  0.0000,  0.0000)
  55 H      4.853771    1.614564   20.311591    ( 0.0000,  0.0000,  0.0000)
  56 H      4.831199    3.192012   20.367534    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368565    5.983782   19.683639    ( 0.0000,  0.0000,  0.0000)
  58 H      7.460919    6.947787   18.625489    ( 0.0000,  0.0000,  0.0000)
  59 H      6.766506    6.904437   20.071091    ( 0.0000,  0.0000,  0.0000)
  60 H      3.077305    9.064535   19.689037    ( 0.0000,  0.0000,  0.0000)
  61 H      4.257927    9.042944   18.638091    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812356    8.260688   19.738816    ( 0.0000,  0.0000,  0.0000)
  63 H      1.252407    9.220055   18.588426    ( 0.0000,  0.0000,  0.0000)
  64 H      4.863830    6.053183   20.298217    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856676    7.644322   20.326667    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736868    2.561605   19.556047    ( 0.0000,  0.0000,  0.0000)
  67 O      4.064553    4.655102   19.645950    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326169    0.211330   19.579632    ( 0.0000,  0.0000,  0.0000)
  69 O      5.354128    2.394297   20.674836    ( 0.0000,  0.0000,  0.0000)
  70 O      7.708385    6.954015   19.589547    ( 0.0000,  0.0000,  0.0000)
  71 O      4.087147    9.088166   19.614898    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310783    4.666946   19.554900    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368832    6.847006   20.658505    ( 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     8.846461    1.488038   14.205697    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145637    3.700186   14.190013    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450967    1.485975   14.193357    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722463    3.699110   14.168509    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996902    4.444584   16.317248    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706596    2.207180   16.316963    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421535    4.449370   16.233850    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145711    2.203368   16.265743    ( 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    11.443055    5.934267   14.183233    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727781    8.155006   14.179220    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007714    5.909569   14.199813    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292239    8.155788   14.172150    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292097    6.657392   16.252183    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003506    8.859793   16.275081    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720362    6.661910   16.282768    ( 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    14.012171    1.471519   14.190516    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292842    3.696633   14.182187    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881384    4.454228   16.304164    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292164    2.208473   16.362213    ( 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     8.868771    5.921965   14.191595    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152187    8.152716   14.166521    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434552    8.889609   16.245549    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152743    6.682101   16.267055    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856652    8.884077   16.240563    ( 0.0000,  0.0000,  0.0000)
 122 H      8.224767    1.756424   19.885897    ( 0.0000,  0.0000,  0.0000)
 123 H     13.963190    2.968686   17.210741    ( 0.0000,  0.0000,  0.0000)
 124 H     14.358795    2.489644   20.047242    ( 0.0000,  0.0000,  0.0000)
 125 H     10.612324    4.723326   19.618241    ( 0.0000,  0.0000,  0.0000)
 126 H     11.942116    4.673436   18.624029    ( 0.0000,  0.0000,  0.0000)
 127 H      8.642412    3.853637   19.645423    ( 0.0000,  0.0000,  0.0000)
 128 H     12.411184    1.571393   20.281044    ( 0.0000,  0.0000,  0.0000)
 129 H     12.350696    3.163900   20.314614    ( 0.0000,  0.0000,  0.0000)
 130 H      8.686140    5.511274   19.680156    ( 0.0000,  0.0000,  0.0000)
 131 H     15.049245    6.875989   18.596889    ( 0.0000,  0.0000,  0.0000)
 132 H     13.759540    6.731895   20.256409    ( 0.0000,  0.0000,  0.0000)
 133 H     10.764322    8.965837   19.630878    ( 0.0000,  0.0000,  0.0000)
 134 H     11.987661    8.987950   18.600635    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621566    8.281002   19.691494    ( 0.0000,  0.0000,  0.0000)
 136 H      9.056629    9.348217   18.612922    ( 0.0000,  0.0000,  0.0000)
 137 H     12.279801    5.833949   20.127159    ( 0.0000,  0.0000,  0.0000)
 138 H     12.359100    7.581908   20.199537    ( 0.0000,  0.0000,  0.0000)
 139 O     15.276990    2.555657   19.590210    ( 0.0000,  0.0000,  0.0000)
 140 O     11.716669    4.733079   19.589526    ( 0.0000,  0.0000,  0.0000)
 141 O      9.200923    0.224554   19.572797    ( 0.0000,  0.0000,  0.0000)
 142 O     12.861816    2.378433   20.661656    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213391    6.839150   19.582565    ( 0.0000,  0.0000,  0.0000)
 144 O     11.800774    8.936774   19.580484    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248468    4.687892   19.557497    ( 0.0000,  0.0000,  0.0000)
 146 O     12.786371    6.721625   20.606011    ( 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  22:45:04  -4.25   +inf  -537.278458    3             
iter:   2  22:46:01  -4.99  -3.39  -537.274513    3             
iter:   3  22:46:58  -5.83  -3.48  -537.272075    2             
iter:   4  22:47:55  -5.89  -3.80  -537.271554    3             
iter:   5  22:48:52  -5.96  -3.92  -537.271206    2             
iter:   6  22:49:49  -6.26  -4.04  -537.270993    3             
iter:   7  22:50:46  -6.98  -4.19  -537.270975    2             
iter:   8  22:51:43  -6.47  -4.30  -537.271043    2             
iter:   9  22:52:40  -7.40  -4.52  -537.270977    2             
iter:  10  22:53:37  -7.77  -4.75  -537.270987    2             

Converged after 10 iterations.

Dipole moment: (87.687564, -38.610965, -0.741258) |e|*Ang

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

Kinetic:       -1210.591329
Potential:     +907.131383
External:        +0.000000
XC:            -255.131082
Entropy (-ST):   -1.055417
Local:          +21.847750
--------------------------
Free energy:   -537.798696
Extrapolated:  -537.270987

Fermi level: -2.63788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77676    0.40020
  0   592     -2.68940    0.31301
  0   593     -2.64515    0.25908
  0   594     -2.59257    0.19432

  1   591     -2.77010    0.39477
  1   592     -2.71495    0.34184
  1   593     -2.69877    0.32384
  1   594     -2.64065    0.25346


No gap

Forces in eV/Ang:
  0 Cu   -0.00063    0.00004    0.03856
  1 Cu   -0.00471   -0.00081    0.05017
  2 Cu    0.00126   -0.00821    0.04279
  3 Cu    0.00722   -0.00165    0.02846
  4 Cu   -0.01758   -0.02446   -0.10960
  5 Cu   -0.00510    0.02870    0.04572
  6 Cu    0.02465   -0.00868   -0.01819
  7 Cu   -0.01192    0.00346   -0.06759
  8 Cu   -0.00238    0.00002   -0.00180
  9 Cu    0.00030   -0.00003   -0.00285
 10 Cu   -0.00003   -0.00044   -0.00274
 11 Cu    0.00095    0.00195   -0.00022
 12 Cu   -0.00037    0.00337   -0.00378
 13 Cu    0.00117    0.00105   -0.00524
 14 Cu    0.00364    0.00387   -0.01039
 15 Cu    0.00156   -0.00347   -0.00300
 16 Cu   -0.00021    0.00535    0.04970
 17 Cu    0.00900    0.00038    0.03780
 18 Cu    0.00762    0.00194    0.03774
 19 Cu   -0.00488   -0.00344    0.03576
 20 Cu   -0.01846   -0.04252   -0.04142
 21 Cu   -0.00410    0.02140   -0.09257
 22 Cu   -0.00949   -0.00290   -0.04195
 23 Cu    0.00080   -0.00054    0.00142
 24 Cu    0.00325   -0.00168    0.00403
 25 Cu   -0.00011    0.00357    0.00126
 26 Cu    0.00137   -0.00206    0.00824
 27 Cu   -0.00249    0.00160   -0.00794
 28 Cu   -0.00019   -0.00228   -0.00957
 29 Cu    0.00142   -0.00151   -0.01322
 30 Cu    0.00595    0.00232    0.04718
 31 Cu    0.00357   -0.00483    0.05081
 32 Cu    0.00594    0.01891   -0.08825
 33 Cu   -0.00054   -0.01983   -0.08549
 34 Cu    0.00252   -0.00125   -0.00084
 35 Cu    0.00167   -0.00083   -0.00048
 36 Cu   -0.00047   -0.00303   -0.00244
 37 Cu    0.00248    0.00104    0.00357
 38 Cu   -0.00447    0.00862    0.04191
 39 Cu   -0.00358    0.00628    0.05357
 40 Cu   -0.00719   -0.00193   -0.10286
 41 Cu    0.00847   -0.00881   -0.07655
 42 Cu    0.01116    0.00525   -0.05826
 43 Cu   -0.00276   -0.00010   -0.00267
 44 Cu    0.00025    0.00066    0.00102
 45 Cu   -0.00141    0.00088   -0.01409
 46 Cu   -0.00032    0.00088   -0.01363
 47 Cu   -0.00438   -0.00182    0.00066
 48 H    -0.11023    0.17781   -0.06871
 49 H    -0.00307   -0.00337    0.00476
 50 H     0.11164    0.01480   -0.07275
 51 H    -0.02273    0.00869   -0.02119
 52 H    -0.02141   -0.01717   -0.06165
 53 H     0.04883    0.10323   -0.01003
 54 H     0.02304    0.00764   -0.07840
 55 H    -0.08678   -0.16504   -0.07896
 56 H     0.06067   -0.09083    0.03042
 57 H    -0.02148    0.02268   -0.00433
 58 H     0.01898   -0.00311    0.00283
 59 H    -0.01553    0.02955    0.00935
 60 H     0.04586   -0.00420   -0.02228
 61 H     0.00641    0.02777   -0.08495
 62 H    -0.02174   -0.03301    0.00456
 63 H     0.01904    0.00359    0.01337
 64 H     0.02510    0.06172    0.08850
 65 H     0.01019    0.00178    0.03408
 66 O    -0.11159   -0.09578    0.13174
 67 O     0.01102   -0.01945    0.03423
 68 O    -0.00065    0.06026   -0.00252
 69 O     0.01941    0.27302    0.00705
 70 O    -0.05150   -0.00749   -0.04081
 71 O    -0.09730   -0.02252    0.05947
 72 O    -0.08563   -0.12063    0.09917
 73 O    -0.03723   -0.05328   -0.10074
 74 Cu   -0.00034    0.00025    0.04152
 75 Cu   -0.00520   -0.00296    0.04833
 76 Cu   -0.00091   -0.00413    0.04045
 77 Cu    0.00171   -0.00594    0.02501
 78 Cu   -0.04305   -0.00622   -0.08928
 79 Cu   -0.01357    0.03491    0.02966
 80 Cu    0.00689   -0.02398   -0.07323
 81 Cu   -0.01166    0.00233   -0.08656
 82 Cu    0.00203   -0.00195    0.00152
 83 Cu    0.00544   -0.00283   -0.00122
 84 Cu    0.00016    0.00017    0.00534
 85 Cu   -0.00129    0.00047    0.00476
 86 Cu   -0.00231    0.00410   -0.00063
 87 Cu   -0.00510   -0.00362   -0.00037
 88 Cu    0.00270    0.00268    0.00342
 89 Cu    0.00363   -0.00018    0.00871
 90 Cu   -0.00024    0.00457    0.04987
 91 Cu    0.01074   -0.00035    0.04006
 92 Cu    0.00538    0.00516    0.03890
 93 Cu   -0.00624   -0.00094    0.03301
 94 Cu   -0.01096   -0.04193   -0.04848
 95 Cu    0.00020    0.02369   -0.10239
 96 Cu   -0.01755    0.00563   -0.08796
 97 Cu   -0.00180   -0.00179    0.00133
 98 Cu   -0.00385    0.00016    0.00295
 99 Cu   -0.00155   -0.00112   -0.00262
100 Cu   -0.00271   -0.00231    0.00062
101 Cu   -0.00189    0.00443   -0.00346
102 Cu   -0.00004    0.00194   -0.00144
103 Cu    0.00027    0.00231   -0.00779
104 Cu   -0.00051    0.00128    0.04390
105 Cu    0.00085    0.00014    0.05320
106 Cu    0.01064    0.01630   -0.09019
107 Cu   -0.00526   -0.00490   -0.04593
108 Cu   -0.00096    0.00042    0.00205
109 Cu   -0.00331   -0.00102   -0.00189
110 Cu    0.00078   -0.00018    0.00183
111 Cu   -0.00310   -0.00496    0.00037
112 Cu   -0.00376    0.00786    0.04132
113 Cu   -0.00284    0.00515    0.05148
114 Cu   -0.01259   -0.03168   -0.07903
115 Cu    0.00888   -0.00676   -0.09174
116 Cu   -0.00471    0.00189   -0.03289
117 Cu    0.00238    0.00140   -0.00261
118 Cu   -0.00171    0.00231    0.00917
119 Cu    0.00292    0.00058   -0.00224
120 Cu    0.00374   -0.00177    0.00443
121 Cu    0.00214   -0.00059    0.00322
122 H    -0.03070    0.06937   -0.03992
123 H    -0.00500    0.00286   -0.00498
124 H    -0.02732    0.01329   -0.00410
125 H     0.01984   -0.01041   -0.00515
126 H     0.04951    0.05241   -0.08947
127 H     0.00160    0.01032    0.01733
128 H     0.00368    0.01349    0.01061
129 H     0.03101   -0.05509    0.03061
130 H    -0.07062    0.04505    0.01802
131 H    -0.03897    0.00890   -0.04520
132 H     0.01846   -0.00835    0.05205
133 H     0.08105   -0.00780   -0.00322
134 H     0.03143   -0.03863    0.05163
135 H     0.03899    0.08322    0.00462
136 H     0.00894    0.02288   -0.09590
137 H     0.03571    0.01290    0.04663
138 H     0.03003   -0.00522    0.07329
139 O     0.10622   -0.19362    0.04892
140 O    -0.00026    0.02589    0.16821
141 O    -0.04450   -0.09164    0.11145
142 O    -0.05768    0.04894   -0.03775
143 O     0.04137   -0.03005    0.07996
144 O    -0.06969   -0.01845   -0.00436
145 O     0.04126   -0.05519    0.00586
146 O    -0.04025   -0.00930    0.00621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H  H   H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.140080    1.485531   14.204594    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443638    3.693290   14.172041    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741950    1.485703   14.200129    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010627    3.699801   14.174477    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277823    4.447191   16.318319    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995749    2.207570   16.323423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695406    4.448054   16.247769    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430488    2.208322   16.272158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726237    5.930678   14.183857    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012250    8.155641   14.178518    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289810    5.907545   14.198676    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577002    8.154034   14.167923    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573406    6.661661   16.238546    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288378    8.862512   16.271222    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.997659    6.663970   16.279394    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301492    1.475345   14.194430    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587285    3.700741   14.208924    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162556    4.449730   16.230365    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582605    2.205668   16.384739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158819    5.930064   14.173944    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440963    8.151422   14.172628    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717096    8.888993   16.249718    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430895    6.675154   16.283486    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144878    8.883970   16.244737    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332109    1.728998   19.824578    ( 0.0000,  0.0000,  0.0000)
  49 H      6.249949    2.976288   17.217655    ( 0.0000,  0.0000,  0.0000)
  50 H      6.816389    2.510783   20.024216    ( 0.0000,  0.0000,  0.0000)
  51 H      3.073190    4.618378   19.753362    ( 0.0000,  0.0000,  0.0000)
  52 H      4.214316    4.640305   18.651279    ( 0.0000,  0.0000,  0.0000)
  53 H      0.720958    3.801124   19.688928    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382635    4.685265   18.561815    ( 0.0000,  0.0000,  0.0000)
  55 H      4.827780    1.613859   20.300470    ( 0.0000,  0.0000,  0.0000)
  56 H      4.832169    3.180136   20.360171    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365941    5.991196   19.678142    ( 0.0000,  0.0000,  0.0000)
  58 H      7.490962    6.950102   18.619182    ( 0.0000,  0.0000,  0.0000)
  59 H      6.745963    6.916359   20.046972    ( 0.0000,  0.0000,  0.0000)
  60 H      3.100677    9.062368   19.697678    ( 0.0000,  0.0000,  0.0000)
  61 H      4.250670    9.058304   18.616312    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817868    8.263781   19.736891    ( 0.0000,  0.0000,  0.0000)
  63 H      1.258419    9.225119   18.582282    ( 0.0000,  0.0000,  0.0000)
  64 H      4.852732    6.061279   20.310810    ( 0.0000,  0.0000,  0.0000)
  65 H      4.855523    7.642878   20.322096    ( 0.0000,  0.0000,  0.0000)
  66 O      7.720225    2.551930   19.558200    ( 0.0000,  0.0000,  0.0000)
  67 O      4.081214    4.647830   19.626957    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333847    0.225999   19.580070    ( 0.0000,  0.0000,  0.0000)
  69 O      5.340053    2.402497   20.683549    ( 0.0000,  0.0000,  0.0000)
  70 O      7.700424    6.953975   19.584847    ( 0.0000,  0.0000,  0.0000)
  71 O      4.094059    9.102724   19.603684    ( 0.0000,  0.0000,  0.0000)
  72 O      1.292493    4.651267   19.558856    ( 0.0000,  0.0000,  0.0000)
  73 O      5.366730    6.848317   20.640187    ( 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     8.846265    1.487628   14.206953    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.144624    3.702077   14.194602    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450546    1.487345   14.190247    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721275    3.700504   14.166037    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998525    4.444414   16.315924    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.707199    2.206561   16.315695    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.424505    4.449374   16.235379    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146653    2.202019   16.265802    ( 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    11.442588    5.933152   14.182567    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728481    8.155348   14.175526    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008274    5.909179   14.196048    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292371    8.156101   14.171788    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291411    6.657637   16.248221    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003607    8.860625   16.271884    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721773    6.663515   16.274195    ( 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    14.012108    1.472748   14.188980    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292521    3.696004   14.180968    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883313    4.454830   16.314752    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291928    2.208561   16.364715    ( 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     8.867734    5.920271   14.194614    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152146    8.152520   14.164380    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435544    8.889812   16.240364    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154372    6.684527   16.264009    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856939    8.883074   16.238211    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219065    1.752968   19.886275    ( 0.0000,  0.0000,  0.0000)
 123 H     13.960091    2.969467   17.210459    ( 0.0000,  0.0000,  0.0000)
 124 H     14.350013    2.494080   20.042244    ( 0.0000,  0.0000,  0.0000)
 125 H     10.618739    4.732714   19.627703    ( 0.0000,  0.0000,  0.0000)
 126 H     11.952418    4.689976   18.628314    ( 0.0000,  0.0000,  0.0000)
 127 H      8.646828    3.849850   19.636607    ( 0.0000,  0.0000,  0.0000)
 128 H     12.410330    1.571330   20.282599    ( 0.0000,  0.0000,  0.0000)
 129 H     12.341354    3.163548   20.313477    ( 0.0000,  0.0000,  0.0000)
 130 H      8.699399    5.509897   19.690047    ( 0.0000,  0.0000,  0.0000)
 131 H     15.040833    6.877373   18.595556    ( 0.0000,  0.0000,  0.0000)
 132 H     13.762920    6.717870   20.303967    ( 0.0000,  0.0000,  0.0000)
 133 H     10.779030    8.956135   19.629339    ( 0.0000,  0.0000,  0.0000)
 134 H     12.010919    8.974378   18.609808    ( 0.0000,  0.0000,  0.0000)
 135 H      8.627169    8.286329   19.693857    ( 0.0000,  0.0000,  0.0000)
 136 H      9.073142    9.347006   18.615948    ( 0.0000,  0.0000,  0.0000)
 137 H     12.279508    5.843488   20.184780    ( 0.0000,  0.0000,  0.0000)
 138 H     12.364694    7.580402   20.252838    ( 0.0000,  0.0000,  0.0000)
 139 O     15.267565    2.545481   19.588262    ( 0.0000,  0.0000,  0.0000)
 140 O     11.724884    4.754432   19.598683    ( 0.0000,  0.0000,  0.0000)
 141 O      9.209952    0.219074   19.578464    ( 0.0000,  0.0000,  0.0000)
 142 O     12.855961    2.382208   20.662315    ( 0.0000,  0.0000,  0.0000)
 143 O     15.206396    6.836143   19.587662    ( 0.0000,  0.0000,  0.0000)
 144 O     11.816648    8.928352   19.580458    ( 0.0000,  0.0000,  0.0000)
 145 O      9.255178    4.674252   19.563351    ( 0.0000,  0.0000,  0.0000)
 146 O     12.780079    6.714718   20.651636    ( 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  22:55:12  -2.83   +inf  -537.297544    4             
iter:   2  22:56:09  -4.11  -2.92  -537.273085    3             
iter:   3  22:57:07  -4.59  -3.01  -537.265037    3             
iter:   4  22:58:04  -3.94  -3.01  -537.238277    3             
iter:   5  22:59:01  -4.73  -3.13  -537.226941    3             
iter:   6  22:59:58  -4.60  -3.33  -537.224590    3             
iter:   7  23:00:55  -5.19  -3.53  -537.224872    3             
iter:   8  23:01:52  -5.10  -3.61  -537.222058    3             
iter:   9  23:02:49  -5.71  -3.83  -537.221793    3             
iter:  10  23:03:46  -6.10  -4.00  -537.221403    3             
iter:  11  23:04:43  -6.24  -4.13  -537.221368    2             
iter:  12  23:05:41  -6.58  -4.22  -537.221384    2             
iter:  13  23:06:38  -6.40  -4.28  -537.221590    3             
iter:  14  23:07:35  -7.13  -4.43  -537.221460    2             
iter:  15  23:08:32  -7.21  -4.67  -537.221460    2             
iter:  16  23:09:29  -7.20  -4.69  -537.221398    2             
iter:  17  23:10:26  -7.47  -4.90  -537.221387    2             

Converged after 17 iterations.

Dipole moment: (88.123231, -37.629532, -0.720917) |e|*Ang

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

Kinetic:       -1207.422047
Potential:     +904.818717
External:        +0.000000
XC:            -255.948304
Entropy (-ST):   -1.055212
Local:          +21.857854
--------------------------
Free energy:   -537.748993
Extrapolated:  -537.221387

Fermi level: -2.63093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77027    0.40056
  0   592     -2.68260    0.31318
  0   593     -2.63829    0.25919
  0   594     -2.58585    0.19459

  1   591     -2.76328    0.39488
  1   592     -2.70876    0.34265
  1   593     -2.69093    0.32283
  1   594     -2.63328    0.25293


No gap

Forces in eV/Ang:
  0 Cu   -0.00123   -0.00016    0.03632
  1 Cu   -0.00498   -0.00106    0.04882
  2 Cu    0.00100   -0.00863    0.04117
  3 Cu    0.00688   -0.00209    0.02670
  4 Cu   -0.01402   -0.02393   -0.11534
  5 Cu   -0.00520    0.02912    0.04128
  6 Cu    0.02948   -0.00727   -0.01349
  7 Cu   -0.01032    0.00817   -0.07465
  8 Cu   -0.00558    0.00635    0.00169
  9 Cu    0.00065    0.00242    0.01111
 10 Cu    0.00025   -0.00095   -0.00560
 11 Cu   -0.00600   -0.00211   -0.00266
 12 Cu   -0.00108   -0.00023   -0.00991
 13 Cu   -0.01066    0.00757   -0.00063
 14 Cu   -0.00475    0.00458   -0.01686
 15 Cu    0.00635    0.00305   -0.00130
 16 Cu   -0.00027    0.00553    0.04845
 17 Cu    0.00904    0.00053    0.03613
 18 Cu    0.00725    0.00207    0.03543
 19 Cu   -0.00508   -0.00309    0.03298
 20 Cu   -0.01733   -0.04474   -0.05355
 21 Cu   -0.00332    0.01852   -0.10240
 22 Cu   -0.00605   -0.00649   -0.03739
 23 Cu    0.00471    0.00722    0.01928
 24 Cu    0.00386   -0.00385    0.01410
 25 Cu   -0.00072    0.00651    0.00489
 26 Cu    0.00714    0.00812    0.00902
 27 Cu   -0.00119   -0.00091    0.00084
 28 Cu   -0.00195    0.00083   -0.00792
 29 Cu    0.00358   -0.01210    0.00048
 30 Cu    0.00583    0.00192    0.04513
 31 Cu    0.00348   -0.00505    0.05065
 32 Cu    0.00737    0.02011   -0.08841
 33 Cu   -0.00303   -0.02275   -0.09340
 34 Cu    0.00329   -0.00241   -0.00667
 35 Cu    0.00411   -0.00348   -0.00908
 36 Cu    0.01369    0.00301    0.00465
 37 Cu    0.00087    0.00284   -0.00994
 38 Cu   -0.00474    0.00889    0.03989
 39 Cu   -0.00434    0.00677    0.05131
 40 Cu   -0.00835   -0.00186   -0.10833
 41 Cu    0.00414   -0.00710   -0.08860
 42 Cu    0.00644    0.00442   -0.07150
 43 Cu    0.00185    0.00199   -0.00408
 44 Cu    0.00372   -0.00505   -0.00291
 45 Cu    0.00171    0.00031   -0.00034
 46 Cu    0.00582   -0.01106   -0.01648
 47 Cu    0.00174   -0.00105    0.00475
 48 H     0.34409   -0.68906    0.21273
 49 H    -0.00567   -0.00056    0.00273
 50 H    -0.33565   -0.01400    0.13395
 51 H     0.23448    0.00823   -0.13121
 52 H     0.00552   -0.00712   -0.37739
 53 H    -0.30298   -0.43831    0.05875
 54 H     0.00099   -0.03430    0.09441
 55 H     0.35067    0.36565    0.22623
 56 H    -0.26619    0.55742   -0.17433
 57 H     0.03622   -0.14371    0.05924
 58 H    -0.08362   -0.01737   -0.26211
 59 H     0.05476   -0.04365   -0.02555
 60 H    -0.49069    0.02091   -0.02410
 61 H    -0.05046    0.04451    0.22542
 62 H     0.17066    0.32472   -0.03070
 63 H     0.05731    0.01307    0.23126
 64 H    -0.12975   -0.28651   -0.11952
 65 H    -0.11174    0.20971   -0.06105
 66 O     0.44863   -0.04633   -0.10758
 67 O    -0.39170    0.05726    0.45574
 68 O    -0.26439   -0.43069   -0.17135
 69 O     0.01643   -0.93660   -0.04793
 70 O     0.09961    0.00084    0.27918
 71 O     0.48470   -0.13075   -0.24761
 72 O     0.53063    0.60678   -0.14390
 73 O     0.25425    0.12074    0.24957
 74 Cu    0.00022   -0.00007    0.03890
 75 Cu   -0.00454   -0.00352    0.04624
 76 Cu   -0.00070   -0.00456    0.03880
 77 Cu    0.00205   -0.00630    0.02394
 78 Cu   -0.05034   -0.00213   -0.09182
 79 Cu   -0.01678    0.03621    0.02396
 80 Cu    0.00719   -0.02430   -0.08094
 81 Cu   -0.01032    0.00419   -0.09801
 82 Cu    0.00212    0.00271   -0.00755
 83 Cu    0.00464   -0.01272   -0.01545
 84 Cu   -0.00016    0.00017    0.01668
 85 Cu    0.00316   -0.00644    0.02055
 86 Cu   -0.00968    0.00693   -0.00549
 87 Cu   -0.00872    0.00284   -0.00789
 88 Cu   -0.00591    0.00494   -0.00031
 89 Cu    0.00260    0.00715    0.00650
 90 Cu    0.00002    0.00472    0.04741
 91 Cu    0.01094    0.00012    0.03797
 92 Cu    0.00560    0.00567    0.03700
 93 Cu   -0.00580   -0.00050    0.03002
 94 Cu   -0.00729   -0.04025   -0.06067
 95 Cu   -0.00201    0.02516   -0.11517
 96 Cu   -0.01535    0.00391   -0.09873
 97 Cu   -0.00394    0.00277   -0.00239
 98 Cu   -0.00736    0.00315    0.00758
 99 Cu   -0.00258   -0.00299    0.00616
100 Cu   -0.00440   -0.00274   -0.00794
101 Cu    0.00048    0.00040    0.01242
102 Cu    0.00073    0.00098    0.00060
103 Cu   -0.00095   -0.00695    0.01365
104 Cu   -0.00029    0.00106    0.04193
105 Cu    0.00064   -0.00023    0.05155
106 Cu    0.01098    0.01583   -0.09513
107 Cu   -0.00422   -0.00255   -0.03321
108 Cu   -0.00007   -0.00118    0.00732
109 Cu   -0.00315   -0.00304    0.00249
110 Cu    0.00184    0.00056   -0.03053
111 Cu   -0.00336   -0.00396   -0.00529
112 Cu   -0.00348    0.00834    0.04126
113 Cu   -0.00261    0.00530    0.05002
114 Cu   -0.01271   -0.03707   -0.08082
115 Cu    0.00776   -0.00903   -0.10173
116 Cu   -0.00874   -0.00033   -0.02764
117 Cu    0.00939    0.00184   -0.01849
118 Cu   -0.00387    0.00157    0.00907
119 Cu    0.00069    0.00436    0.00836
120 Cu   -0.00133   -0.01760    0.01239
121 Cu   -0.00174    0.00153    0.01202
122 H    -0.05771    0.06184   -0.03505
123 H    -0.00015    0.00420   -0.00472
124 H    -0.04087   -0.06970    0.02254
125 H     0.13742   -0.07440   -0.03634
126 H     0.00780    0.11606    0.15666
127 H    -0.12221   -0.11397    0.07013
128 H     0.01786    0.03884    0.01703
129 H     0.01577   -0.01686    0.02129
130 H    -0.00156   -0.21101   -0.02199
131 H    -0.03712    0.01011    0.20253
132 H    -0.22437    0.00993    0.06361
133 H     0.14057   -0.00536   -0.01679
134 H     0.08615   -0.04359   -0.24100
135 H    -0.06950   -0.08746    0.02870
136 H     0.01368   -0.00934   -0.00285
137 H    -0.03678   -0.12004   -0.19585
138 H     0.00307    0.00878   -0.03754
139 O    -0.40445    0.71413   -0.24297
140 O    -0.13555   -0.10480   -0.03605
141 O     0.03806    0.14659   -0.01944
142 O    -0.06425    0.01783   -0.03561
143 O    -0.03903    0.15266   -0.17105
144 O    -0.24375   -0.03613    0.35539
145 O    -0.00942    0.43897   -0.00561
146 O     0.45441    0.21752   -0.02714

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H  H   H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.140056    1.486111   14.205184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443908    3.694049   14.174224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741559    1.484713   14.200935    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009275    3.699421   14.174312    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277634    4.446695   16.316488    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993585    2.208393   16.325125    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695431    4.448074   16.250112    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430765    2.208827   16.273323    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728087    5.931750   14.187226    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012753    8.155173   14.181800    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290410    5.908631   14.200073    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577790    8.155579   14.169180    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573992    6.661938   16.241342    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288501    8.863262   16.273583    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999820    6.662533   16.285527    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300589    1.475055   14.194231    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586499    3.700630   14.205771    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163628    4.450519   16.231833    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581500    2.206211   16.381630    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159487    5.930706   14.174541    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441985    8.151071   14.173216    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717903    8.888618   16.254169    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432602    6.674182   16.284303    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146098    8.883913   16.245744    ( 0.0000,  0.0000,  0.0000)
  48 H      0.344829    1.718384   19.832309    ( 0.0000,  0.0000,  0.0000)
  49 H      6.249405    2.977044   17.216570    ( 0.0000,  0.0000,  0.0000)
  50 H      6.811786    2.512671   20.016842    ( 0.0000,  0.0000,  0.0000)
  51 H      3.061415    4.629030   19.741460    ( 0.0000,  0.0000,  0.0000)
  52 H      4.222321    4.641500   18.663028    ( 0.0000,  0.0000,  0.0000)
  53 H      0.723474    3.794142   19.690580    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385794    4.689235   18.560746    ( 0.0000,  0.0000,  0.0000)
  55 H      4.847563    1.614396   20.308934    ( 0.0000,  0.0000,  0.0000)
  56 H      4.831431    3.189176   20.365776    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367938    5.985552   19.682326    ( 0.0000,  0.0000,  0.0000)
  58 H      7.468095    6.948340   18.623983    ( 0.0000,  0.0000,  0.0000)
  59 H      6.761599    6.907284   20.065330    ( 0.0000,  0.0000,  0.0000)
  60 H      3.082887    9.064017   19.691101    ( 0.0000,  0.0000,  0.0000)
  61 H      4.256194    9.046612   18.632889    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813673    8.261427   19.738356    ( 0.0000,  0.0000,  0.0000)
  63 H      1.253843    9.221264   18.586959    ( 0.0000,  0.0000,  0.0000)
  64 H      4.861179    6.055117   20.301225    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856400    7.643977   20.325575    ( 0.0000,  0.0000,  0.0000)
  66 O      7.732893    2.559294   19.556561    ( 0.0000,  0.0000,  0.0000)
  67 O      4.068532    4.653365   19.641414    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328003    0.214834   19.579737    ( 0.0000,  0.0000,  0.0000)
  69 O      5.350766    2.396256   20.676917    ( 0.0000,  0.0000,  0.0000)
  70 O      7.706484    6.954006   19.588425    ( 0.0000,  0.0000,  0.0000)
  71 O      4.088798    9.091643   19.612220    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306415    4.663201   19.555845    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368330    6.847319   20.654130    ( 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     8.846414    1.487940   14.205997    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145395    3.700638   14.191109    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450867    1.486302   14.192614    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722179    3.699443   14.167919    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997290    4.444544   16.316932    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706740    2.207032   16.316660    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422245    4.449371   16.234215    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145936    2.203046   16.265757    ( 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    11.442944    5.934001   14.183074    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727948    8.155088   14.178338    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007848    5.909476   14.198914    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292271    8.155863   14.172063    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291933    6.657451   16.251237    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003530    8.859992   16.274317    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720699    6.662294   16.280720    ( 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    14.012156    1.471813   14.190150    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292765    3.696483   14.181896    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881845    4.454372   16.306693    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292108    2.208494   16.362811    ( 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     8.868524    5.921560   14.192316    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152177    8.152669   14.166010    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434789    8.889657   16.244310    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153132    6.682680   16.266328    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856720    8.883838   16.240002    ( 0.0000,  0.0000,  0.0000)
 122 H      8.223405    1.755598   19.885988    ( 0.0000,  0.0000,  0.0000)
 123 H     13.962450    2.968872   17.210673    ( 0.0000,  0.0000,  0.0000)
 124 H     14.356698    2.490703   20.046048    ( 0.0000,  0.0000,  0.0000)
 125 H     10.613856    4.725568   19.620501    ( 0.0000,  0.0000,  0.0000)
 126 H     11.944577    4.677387   18.625053    ( 0.0000,  0.0000,  0.0000)
 127 H      8.643466    3.852733   19.643317    ( 0.0000,  0.0000,  0.0000)
 128 H     12.410980    1.571378   20.281415    ( 0.0000,  0.0000,  0.0000)
 129 H     12.348465    3.163816   20.314342    ( 0.0000,  0.0000,  0.0000)
 130 H      8.689307    5.510945   19.682518    ( 0.0000,  0.0000,  0.0000)
 131 H     15.047235    6.876319   18.596571    ( 0.0000,  0.0000,  0.0000)
 132 H     13.760347    6.728545   20.267768    ( 0.0000,  0.0000,  0.0000)
 133 H     10.767835    8.963520   19.630510    ( 0.0000,  0.0000,  0.0000)
 134 H     11.993216    8.984709   18.602826    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622904    8.282274   19.692058    ( 0.0000,  0.0000,  0.0000)
 136 H      9.060573    9.347928   18.613645    ( 0.0000,  0.0000,  0.0000)
 137 H     12.279731    5.836227   20.140921    ( 0.0000,  0.0000,  0.0000)
 138 H     12.360436    7.581548   20.212267    ( 0.0000,  0.0000,  0.0000)
 139 O     15.274739    2.553227   19.589745    ( 0.0000,  0.0000,  0.0000)
 140 O     11.718631    4.738179   19.591713    ( 0.0000,  0.0000,  0.0000)
 141 O      9.203079    0.223245   19.574150    ( 0.0000,  0.0000,  0.0000)
 142 O     12.860418    2.379335   20.661813    ( 0.0000,  0.0000,  0.0000)
 143 O     15.211720    6.838432   19.583782    ( 0.0000,  0.0000,  0.0000)
 144 O     11.804566    8.934763   19.580477    ( 0.0000,  0.0000,  0.0000)
 145 O      9.250071    4.684634   19.558895    ( 0.0000,  0.0000,  0.0000)
 146 O     12.784869    6.719975   20.616908    ( 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  23:12:01  -3.07   +inf  -537.317019    3             
iter:   2  23:12:58  -4.38  -3.04  -537.304103    3             
iter:   3  23:13:55  -4.79  -3.17  -537.294138    3             
iter:   4  23:14:52  -4.22  -3.21  -537.289405    3             
iter:   5  23:15:49  -5.03  -3.21  -537.279606    3             
iter:   6  23:16:46  -5.12  -3.46  -537.277988    2             
iter:   7  23:17:43  -5.39  -3.63  -537.277578    3             
iter:   8  23:18:40  -5.62  -3.76  -537.276676    3             
iter:   9  23:19:37  -6.26  -3.95  -537.276581    2             
iter:  10  23:20:34  -6.43  -4.08  -537.276672    2             
iter:  11  23:21:31  -6.70  -4.22  -537.276632    2             
iter:  12  23:22:28  -7.04  -4.30  -537.276712    2             
iter:  13  23:23:25  -6.97  -4.34  -537.276605    2             
iter:  14  23:24:22  -7.33  -4.56  -537.276564    2             
iter:  15  23:25:19  -7.52  -4.77  -537.276547    2             

Converged after 15 iterations.

Dipole moment: (87.801414, -38.404079, -0.733921) |e|*Ang

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

Kinetic:       -1209.748512
Potential:     +906.484320
External:        +0.000000
XC:            -255.339554
Entropy (-ST):   -1.055443
Local:          +21.854920
--------------------------
Free energy:   -537.804268
Extrapolated:  -537.276547

Fermi level: -2.63565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77458    0.40024
  0   592     -2.68724    0.31309
  0   593     -2.64296    0.25913
  0   594     -2.59039    0.19437

  1   591     -2.76784    0.39474
  1   592     -2.71289    0.34202
  1   593     -2.69630    0.32357
  1   594     -2.63836    0.25338


No gap

Forces in eV/Ang:
  0 Cu   -0.00051   -0.00013    0.03754
  1 Cu   -0.00469   -0.00084    0.04914
  2 Cu    0.00132   -0.00830    0.04202
  3 Cu    0.00734   -0.00171    0.02730
  4 Cu   -0.01632   -0.02470   -0.11319
  5 Cu   -0.00494    0.02815    0.04347
  6 Cu    0.02589   -0.00858   -0.01865
  7 Cu   -0.01155    0.00429   -0.07106
  8 Cu   -0.00438    0.00205   -0.00070
  9 Cu    0.00003    0.00037    0.00219
 10 Cu   -0.00002   -0.00044   -0.00340
 11 Cu   -0.00057    0.00101   -0.00021
 12 Cu   -0.00024    0.00152   -0.01051
 13 Cu   -0.00147    0.00424   -0.00918
 14 Cu   -0.00015    0.00325   -0.01746
 15 Cu    0.00273   -0.00050   -0.00957
 16 Cu   -0.00036    0.00570    0.04847
 17 Cu    0.00881    0.00064    0.03653
 18 Cu    0.00774    0.00204    0.03639
 19 Cu   -0.00464   -0.00333    0.03432
 20 Cu   -0.01802   -0.04288   -0.04606
 21 Cu   -0.00370    0.02102   -0.09728
 22 Cu   -0.00841   -0.00342   -0.04214
 23 Cu    0.00204    0.00163    0.00605
 24 Cu    0.00390   -0.00224    0.00580
 25 Cu    0.00051    0.00424    0.00287
 26 Cu    0.00360    0.00071    0.00774
 27 Cu   -0.00280    0.00015   -0.01147
 28 Cu   -0.00043   -0.00192   -0.01268
 29 Cu    0.00268   -0.00427   -0.01454
 30 Cu    0.00609    0.00189    0.04588
 31 Cu    0.00358   -0.00514    0.04958
 32 Cu    0.00647    0.01890   -0.08943
 33 Cu   -0.00129   -0.02074   -0.08894
 34 Cu    0.00349   -0.00157   -0.00297
 35 Cu    0.00319   -0.00149   -0.00319
 36 Cu    0.00532   -0.00235   -0.00745
 37 Cu    0.00039    0.00176   -0.00266
 38 Cu   -0.00439    0.00862    0.04074
 39 Cu   -0.00347    0.00632    0.05272
 40 Cu   -0.00765   -0.00172   -0.10528
 41 Cu    0.00746   -0.00805   -0.08117
 42 Cu    0.01006    0.00579   -0.06314
 43 Cu   -0.00204    0.00066   -0.00452
 44 Cu    0.00095   -0.00081   -0.00266
 45 Cu   -0.00050    0.00088   -0.01217
 46 Cu    0.00157   -0.00343   -0.01423
 47 Cu   -0.00157   -0.00121    0.00209
 48 H    -0.01401   -0.01496   -0.00636
 49 H    -0.00319   -0.00283    0.00397
 50 H     0.01077    0.00734   -0.02582
 51 H     0.03837    0.00657   -0.04510
 52 H    -0.01204   -0.01343   -0.13946
 53 H    -0.02579   -0.01080    0.00482
 54 H     0.01717   -0.00294   -0.03807
 55 H     0.01956   -0.02827   -0.00649
 56 H    -0.01253    0.05778   -0.01483
 57 H    -0.00861   -0.01707    0.01025
 58 H    -0.00391   -0.00620   -0.06379
 59 H    -0.00234    0.01382    0.00078
 60 H    -0.07670    0.00307   -0.02481
 61 H    -0.00811    0.03369   -0.01241
 62 H     0.02630    0.05513   -0.00539
 63 H     0.02819    0.00574    0.06498
 64 H    -0.01157   -0.02054    0.03657
 65 H    -0.01788    0.05075    0.00861
 66 O     0.00473   -0.09175    0.08249
 67 O    -0.08937   -0.00116    0.12110
 68 O    -0.06576   -0.06537   -0.04399
 69 O     0.01463    0.00359   -0.00896
 70 O    -0.00544   -0.00769    0.02805
 71 O     0.03073   -0.04918   -0.01475
 72 O     0.04596    0.03358    0.04574
 73 O     0.02453   -0.01922   -0.01726
 74 Cu   -0.00042    0.00022    0.03995
 75 Cu   -0.00533   -0.00321    0.04667
 76 Cu   -0.00089   -0.00446    0.03901
 77 Cu    0.00188   -0.00626    0.02357
 78 Cu   -0.04524   -0.00544   -0.09081
 79 Cu   -0.01436    0.03481    0.02762
 80 Cu    0.00691   -0.02426   -0.07593
 81 Cu   -0.01146    0.00210   -0.08992
 82 Cu    0.00206   -0.00038   -0.00184
 83 Cu    0.00506   -0.00524   -0.00647
 84 Cu    0.00065    0.00005    0.00732
 85 Cu    0.00002   -0.00181    0.00824
 86 Cu   -0.00462    0.00303   -0.00493
 87 Cu   -0.00561    0.00094   -0.00543
 88 Cu   -0.00018    0.00301    0.00242
 89 Cu    0.00364    0.00243    0.00584
 90 Cu   -0.00034    0.00454    0.04838
 91 Cu    0.01072   -0.00026    0.03928
 92 Cu    0.00536    0.00524    0.03732
 93 Cu   -0.00634   -0.00068    0.03161
 94 Cu   -0.01025   -0.04136   -0.05182
 95 Cu   -0.00054    0.02474   -0.10645
 96 Cu   -0.01728    0.00600   -0.09165
 97 Cu   -0.00259   -0.00055   -0.00151
 98 Cu   -0.00490    0.00130    0.00204
 99 Cu   -0.00212   -0.00186   -0.00171
100 Cu   -0.00384   -0.00192   -0.00461
101 Cu   -0.00025    0.00302    0.00142
102 Cu    0.00158    0.00143   -0.00402
103 Cu   -0.00054   -0.00225   -0.00090
104 Cu   -0.00080    0.00126    0.04290
105 Cu    0.00069    0.00007    0.05202
106 Cu    0.01052    0.01557   -0.09207
107 Cu   -0.00489   -0.00450   -0.04344
108 Cu   -0.00091    0.00014    0.00334
109 Cu   -0.00404   -0.00225    0.00046
110 Cu    0.00072    0.00099   -0.01048
111 Cu   -0.00262   -0.00318   -0.00819
112 Cu   -0.00369    0.00805    0.04019
113 Cu   -0.00292    0.00545    0.05034
114 Cu   -0.01230   -0.03292   -0.08038
115 Cu    0.00848   -0.00713   -0.09483
116 Cu   -0.00573    0.00186   -0.03213
117 Cu    0.00463    0.00149   -0.00745
118 Cu   -0.00221    0.00192    0.00734
119 Cu    0.00064    0.00175   -0.00144
120 Cu    0.00173   -0.00720    0.00400
121 Cu   -0.00004    0.00020    0.00219
122 H    -0.03822    0.06591   -0.03794
123 H    -0.00429    0.00338   -0.00502
124 H    -0.03226   -0.00800    0.00155
125 H     0.04735   -0.02437   -0.01153
126 H     0.04126    0.06973   -0.02996
127 H    -0.02408   -0.01902    0.02780
128 H     0.00650    0.02083    0.01132
129 H     0.02644   -0.04754    0.02818
130 H    -0.04950   -0.01525    0.00943
131 H    -0.03955    0.00929    0.01372
132 H    -0.04002   -0.00469    0.05974
133 H     0.09594   -0.00822   -0.00722
134 H     0.04667   -0.04133   -0.01660
135 H     0.01575    0.04391    0.01021
136 H     0.01266    0.01565   -0.07362
137 H     0.02040   -0.01495   -0.00629
138 H     0.02392   -0.00237    0.05146
139 O    -0.00769   -0.01594   -0.01365
140 O    -0.03474   -0.00867    0.11630
141 O    -0.02629   -0.03966    0.07881
142 O    -0.06862    0.04443   -0.04302
143 O     0.02201    0.01772    0.01599
144 O    -0.11075   -0.02972    0.06714
145 O     0.03169    0.05584   -0.00186
146 O     0.07183    0.04262   -0.01892

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     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.139618    1.486033   14.204947    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443786    3.693743   14.173716    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741694    1.484983   14.200267    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009698    3.699631   14.174430    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277702    4.446960   16.316348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994078    2.208387   16.323649    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695459    4.448262   16.247540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431009    2.208475   16.272092    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727606    5.931563   14.186640    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012968    8.155123   14.181235    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290332    5.908693   14.200032    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577906    8.155079   14.169751    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573654    6.661740   16.239572    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288412    8.862693   16.271602    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999329    6.662553   16.281875    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301267    1.474829   14.194076    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586984    3.700388   14.206244    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163839    4.449866   16.230692    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581857    2.206192   16.382204    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159008    5.930485   14.173913    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441687    8.151080   14.172765    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717581    8.888856   16.251501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432141    6.674125   16.282575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145483    8.883770   16.245682    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342620    1.718468   19.829761    ( 0.0000,  0.0000,  0.0000)
  49 H      6.249270    2.976221   17.217248    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808734    2.511792   20.019603    ( 0.0000,  0.0000,  0.0000)
  51 H      3.064981    4.625958   19.740302    ( 0.0000,  0.0000,  0.0000)
  52 H      4.215592    4.638209   18.651459    ( 0.0000,  0.0000,  0.0000)
  53 H      0.721892    3.797070   19.690475    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385577    4.688484   18.559423    ( 0.0000,  0.0000,  0.0000)
  55 H      4.840411    1.610480   20.305061    ( 0.0000,  0.0000,  0.0000)
  56 H      4.824148    3.194257   20.359010    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365913    5.987299   19.681923    ( 0.0000,  0.0000,  0.0000)
  58 H      7.471938    6.947582   18.618525    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752711    6.910761   20.059026    ( 0.0000,  0.0000,  0.0000)
  60 H      3.082707    9.060848   19.690195    ( 0.0000,  0.0000,  0.0000)
  61 H      4.252441    9.052627   18.625773    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815643    8.264022   19.737586    ( 0.0000,  0.0000,  0.0000)
  63 H      1.258139    9.223801   18.586303    ( 0.0000,  0.0000,  0.0000)
  64 H      4.852305    6.052944   20.305950    ( 0.0000,  0.0000,  0.0000)
  65 H      4.850396    7.644950   20.323076    ( 0.0000,  0.0000,  0.0000)
  66 O      7.728687    2.555185   19.560672    ( 0.0000,  0.0000,  0.0000)
  67 O      4.068037    4.650243   19.637785    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328604    0.216450   19.579868    ( 0.0000,  0.0000,  0.0000)
  69 O      5.345469    2.391746   20.678330    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702404    6.952105   19.586673    ( 0.0000,  0.0000,  0.0000)
  71 O      4.090055    9.086938   19.605350    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304659    4.660803   19.558699    ( 0.0000,  0.0000,  0.0000)
  73 O      5.364280    6.846843   20.644714    ( 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     8.846649    1.487643   14.206293    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145795    3.700447   14.191404    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450757    1.486561   14.192654    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721844    3.699598   14.168258    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997108    4.444788   16.316242    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706218    2.206895   16.316071    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422889    4.449664   16.235540    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146516    2.202964   16.266830    ( 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    11.442481    5.933615   14.182894    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727577    8.155267   14.177613    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007759    5.909152   14.197799    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291875    8.155701   14.171571    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291679    6.657771   16.250605    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003673    8.860295   16.273323    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720909    6.662382   16.278576    ( 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    14.011966    1.472109   14.190114    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292225    3.696014   14.181651    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882432    4.454543   16.307687    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291802    2.208057   16.362570    ( 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     8.868731    5.921453   14.192070    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151934    8.152705   14.166352    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435065    8.889794   16.243161    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153652    6.682395   16.266441    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856764    8.883458   16.240053    ( 0.0000,  0.0000,  0.0000)
 122 H      8.218927    1.753841   19.884117    ( 0.0000,  0.0000,  0.0000)
 123 H     13.961226    2.969298   17.210109    ( 0.0000,  0.0000,  0.0000)
 124 H     14.354333    2.491176   20.044124    ( 0.0000,  0.0000,  0.0000)
 125 H     10.619774    4.724309   19.623459    ( 0.0000,  0.0000,  0.0000)
 126 H     11.948917    4.687802   18.630029    ( 0.0000,  0.0000,  0.0000)
 127 H      8.640164    3.852475   19.644536    ( 0.0000,  0.0000,  0.0000)
 128 H     12.411971    1.573032   20.282764    ( 0.0000,  0.0000,  0.0000)
 129 H     12.346878    3.161823   20.314916    ( 0.0000,  0.0000,  0.0000)
 130 H      8.681953    5.507906   19.686280    ( 0.0000,  0.0000,  0.0000)
 131 H     15.041717    6.878390   18.598764    ( 0.0000,  0.0000,  0.0000)
 132 H     13.759716    6.725588   20.283177    ( 0.0000,  0.0000,  0.0000)
 133 H     10.776539    8.959518   19.630452    ( 0.0000,  0.0000,  0.0000)
 134 H     12.001770    8.976023   18.608580    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621643    8.285237   19.694723    ( 0.0000,  0.0000,  0.0000)
 136 H      9.066087    9.345458   18.613784    ( 0.0000,  0.0000,  0.0000)
 137 H     12.282906    5.839375   20.154909    ( 0.0000,  0.0000,  0.0000)
 138 H     12.364759    7.582031   20.229388    ( 0.0000,  0.0000,  0.0000)
 139 O     15.271337    2.551474   19.588049    ( 0.0000,  0.0000,  0.0000)
 140 O     11.722388    4.739975   19.598024    ( 0.0000,  0.0000,  0.0000)
 141 O      9.201017    0.221280   19.575087    ( 0.0000,  0.0000,  0.0000)
 142 O     12.856996    2.380485   20.658798    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213641    6.838519   19.584420    ( 0.0000,  0.0000,  0.0000)
 144 O     11.802917    8.929394   19.580784    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249505    4.685067   19.559895    ( 0.0000,  0.0000,  0.0000)
 146 O     12.787835    6.722156   20.624284    ( 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  23:26:55  -3.69   +inf  -537.307141    3             
iter:   2  23:27:52  -4.44  -3.11  -537.296159    3             
iter:   3  23:28:49  -5.21  -3.21  -537.285836    3             
iter:   4  23:29:46  -4.69  -3.46  -537.279157    3             
iter:   5  23:30:43  -5.55  -3.63  -537.278019    3             
iter:   6  23:31:40  -5.74  -3.73  -537.277610    2             
iter:   7  23:32:37  -5.91  -3.88  -537.277617    2             
iter:   8  23:33:34  -6.04  -4.00  -537.277301    3             
iter:   9  23:34:31  -6.50  -4.17  -537.277325    2             
iter:  10  23:35:28  -6.74  -4.19  -537.277188    2             
iter:  11  23:36:25  -7.18  -4.41  -537.277123    2             
iter:  12  23:37:22  -6.79  -4.50  -537.277095    2             
iter:  13  23:38:19  -7.48  -4.63  -537.277114    2             

Converged after 13 iterations.

Dipole moment: (88.007697, -37.631697, -0.725348) |e|*Ang

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

Kinetic:       -1208.900820
Potential:     +905.878251
External:        +0.000000
XC:            -255.590217
Entropy (-ST):   -1.055289
Local:          +21.863317
--------------------------
Free energy:   -537.804759
Extrapolated:  -537.277114

Fermi level: -2.63242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77156    0.40041
  0   592     -2.68391    0.31297
  0   593     -2.63966    0.25904
  0   594     -2.58716    0.19438

  1   591     -2.76464    0.39478
  1   592     -2.70990    0.34228
  1   593     -2.69313    0.32363
  1   594     -2.63475    0.25291


No gap

Forces in eV/Ang:
  0 Cu   -0.00042    0.00025    0.03836
  1 Cu   -0.00425    0.00007    0.04938
  2 Cu    0.00034   -0.00802    0.04214
  3 Cu    0.00679   -0.00074    0.02808
  4 Cu   -0.01607   -0.02306   -0.11174
  5 Cu   -0.00462    0.02893    0.04501
  6 Cu    0.02482   -0.00775   -0.01711
  7 Cu   -0.01164    0.00420   -0.06927
  8 Cu   -0.00202    0.00073   -0.00123
  9 Cu   -0.00030    0.00099   -0.00308
 10 Cu    0.00085   -0.00118   -0.00603
 11 Cu   -0.00214    0.00013   -0.00678
 12 Cu   -0.00113   -0.00340   -0.00559
 13 Cu   -0.00140    0.00290   -0.00302
 14 Cu    0.00088    0.00238   -0.00852
 15 Cu    0.00133   -0.00180   -0.00250
 16 Cu    0.00045    0.00536    0.04802
 17 Cu    0.00995   -0.00024    0.03561
 18 Cu    0.00761    0.00175    0.03757
 19 Cu   -0.00435   -0.00409    0.03541
 20 Cu   -0.01849   -0.04336   -0.04370
 21 Cu   -0.00469    0.02137   -0.09490
 22 Cu   -0.01015   -0.00328   -0.04158
 23 Cu    0.00267    0.00385   -0.00081
 24 Cu    0.00130   -0.00193    0.00143
 25 Cu   -0.00078    0.00232   -0.00332
 26 Cu    0.00234    0.00272    0.00121
 27 Cu    0.00012    0.00163   -0.00236
 28 Cu   -0.00101    0.00074   -0.00487
 29 Cu    0.00215   -0.00297   -0.00228
 30 Cu    0.00688    0.00225    0.04596
 31 Cu    0.00488   -0.00427    0.04793
 32 Cu    0.00624    0.01733   -0.08805
 33 Cu   -0.00162   -0.02002   -0.08871
 34 Cu   -0.00081   -0.00159   -0.00408
 35 Cu    0.00068    0.00092   -0.00255
 36 Cu    0.00134   -0.00021    0.00161
 37 Cu   -0.00089    0.00026   -0.00228
 38 Cu   -0.00533    0.00824    0.04127
 39 Cu   -0.00401    0.00544    0.05361
 40 Cu   -0.00740   -0.00270   -0.10522
 41 Cu    0.00801   -0.00878   -0.07906
 42 Cu    0.01024    0.00485   -0.06257
 43 Cu   -0.00067    0.00038   -0.00344
 44 Cu    0.00125   -0.00123   -0.00286
 45 Cu   -0.00012   -0.00137   -0.00852
 46 Cu    0.00342   -0.00194   -0.01216
 47 Cu    0.00076    0.00059   -0.00054
 48 H    -0.00424   -0.05057    0.01118
 49 H    -0.00336   -0.00086    0.00052
 50 H    -0.03412   -0.02030    0.00416
 51 H    -0.09725   -0.00538   -0.01774
 52 H    -0.03549   -0.00639    0.12936
 53 H    -0.06766   -0.09261    0.01864
 54 H     0.00199   -0.00970    0.12950
 55 H     0.06936    0.04436    0.02627
 56 H     0.19934   -0.28217    0.11295
 57 H     0.04860   -0.08716    0.00629
 58 H     0.00462   -0.00828    0.01493
 59 H     0.03759   -0.01226   -0.03712
 60 H    -0.01170    0.00748   -0.04066
 61 H    -0.00171    0.02587   -0.05425
 62 H    -0.00089    0.00675   -0.00389
 63 H     0.02593   -0.00153    0.08785
 64 H    -0.01414   -0.03082   -0.00593
 65 H    -0.02313    0.03869   -0.01564
 66 O     0.00332    0.10438   -0.02944
 67 O     0.08823    0.01309   -0.17425
 68 O    -0.02995   -0.00977   -0.06645
 69 O    -0.23952    0.28139   -0.18233
 70 O    -0.05044    0.00267    0.00844
 71 O    -0.04745   -0.02456    0.05390
 72 O     0.13873    0.14540   -0.14632
 73 O     0.07132    0.01056    0.08687
 74 Cu   -0.00017    0.00070    0.03813
 75 Cu   -0.00604   -0.00226    0.04525
 76 Cu    0.00029   -0.00404    0.03722
 77 Cu    0.00278   -0.00540    0.02101
 78 Cu   -0.04352   -0.00510   -0.09213
 79 Cu   -0.01333    0.03462    0.02712
 80 Cu    0.00572   -0.02342   -0.07667
 81 Cu   -0.01132    0.00356   -0.09111
 82 Cu    0.00255   -0.00058    0.00040
 83 Cu    0.00491   -0.00465   -0.00162
 84 Cu    0.00123   -0.00106    0.00572
 85 Cu    0.00156   -0.00240    0.00692
 86 Cu   -0.00249    0.00192   -0.00148
 87 Cu   -0.00201   -0.00129    0.00022
 88 Cu   -0.00068    0.00095   -0.00066
 89 Cu    0.00163    0.00061    0.00507
 90 Cu   -0.00167    0.00426    0.04757
 91 Cu    0.00936   -0.00121    0.03882
 92 Cu    0.00560    0.00488    0.03514
 93 Cu   -0.00688   -0.00160    0.02998
 94 Cu   -0.01080   -0.04181   -0.05415
 95 Cu   -0.00052    0.02337   -0.10838
 96 Cu   -0.01707    0.00408   -0.09356
 97 Cu    0.00031    0.00057   -0.00024
 98 Cu   -0.00306    0.00046    0.00242
 99 Cu   -0.00172   -0.00040    0.00113
100 Cu   -0.00215   -0.00135   -0.00224
101 Cu   -0.00188   -0.00005   -0.00030
102 Cu   -0.00324    0.00154    0.00139
103 Cu   -0.00017    0.00165    0.00573
104 Cu   -0.00211    0.00158    0.04172
105 Cu   -0.00068    0.00099    0.05172
106 Cu    0.00966    0.01652   -0.09177
107 Cu   -0.00404   -0.00460   -0.04416
108 Cu   -0.00155   -0.00129    0.00208
109 Cu   -0.00185   -0.00002   -0.00008
110 Cu    0.00042    0.00051   -0.00999
111 Cu   -0.00507   -0.00097   -0.00103
112 Cu   -0.00240    0.00754    0.03760
113 Cu   -0.00193    0.00435    0.04794
114 Cu   -0.01279   -0.03258   -0.07976
115 Cu    0.00841   -0.00753   -0.09581
116 Cu   -0.00476    0.00101   -0.03481
117 Cu    0.00356    0.00076   -0.00478
118 Cu   -0.00069    0.00071    0.00571
119 Cu    0.00136    0.00093    0.00740
120 Cu    0.00046   -0.00285    0.00639
121 Cu    0.00121    0.00062    0.00678
122 H     0.02629   -0.06699    0.02420
123 H    -0.00217    0.00248   -0.00726
124 H    -0.04090   -0.02289    0.00983
125 H     0.04246   -0.00602    0.00196
126 H     0.03743    0.07140    0.00455
127 H     0.03828    0.02145    0.01992
128 H    -0.06997   -0.08453   -0.04561
129 H    -0.07366    0.08826   -0.04195
130 H    -0.00510   -0.02277   -0.00093
131 H    -0.03232   -0.00073    0.01341
132 H     0.10973    0.02385   -0.01898
133 H    -0.16734   -0.00183   -0.01288
134 H     0.04840   -0.03764   -0.14678
135 H    -0.04929   -0.04453    0.00045
136 H    -0.00453    0.00207   -0.07678
137 H    -0.01240   -0.03911   -0.04843
138 H    -0.02834    0.10432   -0.03993
139 O    -0.01304    0.05241   -0.02541
140 O    -0.03975   -0.00142    0.06623
141 O     0.05912    0.07904    0.09104
142 O     0.13042   -0.00060    0.11229
143 O    -0.05900    0.10488    0.03715
144 O     0.18381   -0.01220    0.23240
145 O    -0.06663    0.00753    0.00953
146 O     0.00860   -0.07819    0.12589

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.139830    1.486070   14.205061    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443845    3.693891   14.173962    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741628    1.484853   14.200590    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009493    3.699529   14.174373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277669    4.446832   16.316416    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993840    2.208390   16.324362    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695445    4.448171   16.248783    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430891    2.208645   16.272687    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727838    5.931653   14.186923    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012864    8.155147   14.181508    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290370    5.908663   14.200052    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577850    8.155321   14.169475    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573817    6.661836   16.240427    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288455    8.862968   16.272559    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999566    6.662543   16.283640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300940    1.474938   14.194151    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586749    3.700505   14.206015    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163737    4.450182   16.231243    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581685    2.206201   16.381926    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159240    5.930592   14.174216    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441831    8.151075   14.172983    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717736    8.888741   16.252790    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432364    6.674153   16.283410    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145780    8.883839   16.245712    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343688    1.718428   19.830992    ( 0.0000,  0.0000,  0.0000)
  49 H      6.249335    2.976619   17.216920    ( 0.0000,  0.0000,  0.0000)
  50 H      6.810209    2.512217   20.018269    ( 0.0000,  0.0000,  0.0000)
  51 H      3.063258    4.627443   19.740862    ( 0.0000,  0.0000,  0.0000)
  52 H      4.218844    4.639799   18.657049    ( 0.0000,  0.0000,  0.0000)
  53 H      0.722657    3.795655   19.690526    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385681    4.688847   18.560062    ( 0.0000,  0.0000,  0.0000)
  55 H      4.843867    1.612372   20.306932    ( 0.0000,  0.0000,  0.0000)
  56 H      4.827667    3.191802   20.362279    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366892    5.986455   19.682118    ( 0.0000,  0.0000,  0.0000)
  58 H      7.470081    6.947948   18.621162    ( 0.0000,  0.0000,  0.0000)
  59 H      6.757006    6.909081   20.062072    ( 0.0000,  0.0000,  0.0000)
  60 H      3.082794    9.062379   19.690633    ( 0.0000,  0.0000,  0.0000)
  61 H      4.254254    9.049721   18.629212    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814691    8.262768   19.737958    ( 0.0000,  0.0000,  0.0000)
  63 H      1.256063    9.222575   18.586620    ( 0.0000,  0.0000,  0.0000)
  64 H      4.856593    6.053994   20.303667    ( 0.0000,  0.0000,  0.0000)
  65 H      4.853298    7.644480   20.324284    ( 0.0000,  0.0000,  0.0000)
  66 O      7.730719    2.557170   19.558686    ( 0.0000,  0.0000,  0.0000)
  67 O      4.068276    4.651752   19.639539    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328313    0.215669   19.579805    ( 0.0000,  0.0000,  0.0000)
  69 O      5.348029    2.393925   20.677647    ( 0.0000,  0.0000,  0.0000)
  70 O      7.704375    6.953023   19.587519    ( 0.0000,  0.0000,  0.0000)
  71 O      4.089448    9.089211   19.608670    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305507    4.661962   19.557320    ( 0.0000,  0.0000,  0.0000)
  73 O      5.366237    6.847073   20.649264    ( 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     8.846535    1.487786   14.206150    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145602    3.700539   14.191262    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450810    1.486436   14.192635    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722006    3.699523   14.168094    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997196    4.444670   16.316575    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.706470    2.206961   16.316356    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422578    4.449523   16.234900    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146235    2.203004   16.266311    ( 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    11.442705    5.933801   14.182981    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727756    8.155180   14.177963    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007802    5.909309   14.198338    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292066    8.155779   14.171809    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291802    6.657616   16.250910    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003604    8.860149   16.273803    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720808    6.662339   16.279612    ( 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    14.012058    1.471966   14.190131    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292486    3.696240   14.181769    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882149    4.454460   16.307207    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291950    2.208268   16.362686    ( 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     8.868631    5.921505   14.192189    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152052    8.152688   14.166186    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434932    8.889728   16.243716    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153401    6.682533   16.266386    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856743    8.883641   16.240028    ( 0.0000,  0.0000,  0.0000)
 122 H      8.221091    1.754690   19.885021    ( 0.0000,  0.0000,  0.0000)
 123 H     13.961818    2.969092   17.210382    ( 0.0000,  0.0000,  0.0000)
 124 H     14.355476    2.490948   20.045054    ( 0.0000,  0.0000,  0.0000)
 125 H     10.616915    4.724918   19.622030    ( 0.0000,  0.0000,  0.0000)
 126 H     11.946820    4.682769   18.627624    ( 0.0000,  0.0000,  0.0000)
 127 H      8.641760    3.852600   19.643947    ( 0.0000,  0.0000,  0.0000)
 128 H     12.411492    1.572233   20.282112    ( 0.0000,  0.0000,  0.0000)
 129 H     12.347644    3.162786   20.314639    ( 0.0000,  0.0000,  0.0000)
 130 H      8.685507    5.509374   19.684462    ( 0.0000,  0.0000,  0.0000)
 131 H     15.044384    6.877389   18.597704    ( 0.0000,  0.0000,  0.0000)
 132 H     13.760021    6.727017   20.275731    ( 0.0000,  0.0000,  0.0000)
 133 H     10.772333    8.961452   19.630480    ( 0.0000,  0.0000,  0.0000)
 134 H     11.997637    8.980220   18.605800    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622253    8.283805   19.693435    ( 0.0000,  0.0000,  0.0000)
 136 H      9.063423    9.346651   18.613717    ( 0.0000,  0.0000,  0.0000)
 137 H     12.281372    5.837854   20.148150    ( 0.0000,  0.0000,  0.0000)
 138 H     12.362670    7.581797   20.221115    ( 0.0000,  0.0000,  0.0000)
 139 O     15.272981    2.552321   19.588868    ( 0.0000,  0.0000,  0.0000)
 140 O     11.720573    4.739107   19.594975    ( 0.0000,  0.0000,  0.0000)
 141 O      9.202013    0.222229   19.574634    ( 0.0000,  0.0000,  0.0000)
 142 O     12.858650    2.379929   20.660255    ( 0.0000,  0.0000,  0.0000)
 143 O     15.212713    6.838477   19.584112    ( 0.0000,  0.0000,  0.0000)
 144 O     11.803714    8.931988   19.580636    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249778    4.684858   19.559412    ( 0.0000,  0.0000,  0.0000)
 146 O     12.786402    6.721102   20.620720    ( 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  23:39:55  -4.30   +inf  -537.286813    3             
iter:   2  23:40:52  -5.28  -3.48  -537.283668    3             
iter:   3  23:41:49  -5.78  -3.58  -537.281683    2             
iter:   4  23:42:46  -5.13  -3.73  -537.280945    3             
iter:   5  23:43:43  -6.04  -3.88  -537.280271    3             
iter:   6  23:44:40  -5.80  -4.00  -537.279920    2             
iter:   7  23:45:37  -6.59  -4.21  -537.279904    2             
iter:   8  23:46:34  -6.31  -4.25  -537.279758    2             
iter:   9  23:47:31  -7.32  -4.51  -537.279773    2             
iter:  10  23:48:28  -7.67  -4.60  -537.279749    2             

Converged after 10 iterations.

Dipole moment: (87.909866, -38.010170, -0.731314) |e|*Ang

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

Kinetic:       -1209.363335
Potential:     +906.217417
External:        +0.000000
XC:            -255.455732
Entropy (-ST):   -1.055384
Local:          +21.849593
--------------------------
Free energy:   -537.807441
Extrapolated:  -537.279749

Fermi level: -2.63499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77403    0.40033
  0   592     -2.68650    0.31301
  0   593     -2.64231    0.25915
  0   594     -2.58973    0.19438

  1   591     -2.76718    0.39475
  1   592     -2.71237    0.34218
  1   593     -2.69560    0.32353
  1   594     -2.63750    0.25314


No gap

Forces in eV/Ang:
  0 Cu   -0.00012   -0.00074    0.03838
  1 Cu   -0.00476   -0.00087    0.04981
  2 Cu    0.00143   -0.00845    0.04203
  3 Cu    0.00742   -0.00154    0.02784
  4 Cu   -0.01596   -0.02447   -0.11467
  5 Cu   -0.00461    0.02812    0.04252
  6 Cu    0.02545   -0.00869   -0.01902
  7 Cu   -0.01155    0.00375   -0.07223
  8 Cu   -0.00354    0.00077   -0.00138
  9 Cu   -0.00033    0.00053   -0.00049
 10 Cu    0.00059   -0.00112   -0.00548
 11 Cu   -0.00037   -0.00007   -0.00307
 12 Cu   -0.00062   -0.00018   -0.00483
 13 Cu   -0.00186    0.00597   -0.00429
 14 Cu    0.00118    0.00218   -0.00735
 15 Cu    0.00265    0.00111   -0.00188
 16 Cu   -0.00081    0.00625    0.04852
 17 Cu    0.00836    0.00081    0.03609
 18 Cu    0.00800    0.00250    0.03713
 19 Cu   -0.00466   -0.00335    0.03508
 20 Cu   -0.01837   -0.04269   -0.04729
 21 Cu   -0.00397    0.02163   -0.09891
 22 Cu   -0.00967   -0.00302   -0.04313
 23 Cu    0.00170    0.00298    0.00262
 24 Cu    0.00262   -0.00147    0.00230
 25 Cu    0.00060    0.00312   -0.00081
 26 Cu    0.00381    0.00213    0.00357
 27 Cu   -0.00160   -0.00284   -0.00472
 28 Cu   -0.00092   -0.00012   -0.00916
 29 Cu    0.00259   -0.00710   -0.00555
 30 Cu    0.00575    0.00129    0.04640
 31 Cu    0.00330   -0.00524    0.04950
 32 Cu    0.00619    0.01785   -0.08939
 33 Cu   -0.00138   -0.02113   -0.09029
 34 Cu    0.00223   -0.00134   -0.00412
 35 Cu    0.00252   -0.00103   -0.00240
 36 Cu    0.00452   -0.00076   -0.00126
 37 Cu   -0.00164    0.00410   -0.00363
 38 Cu   -0.00434    0.00868    0.04040
 39 Cu   -0.00281    0.00625    0.05302
 40 Cu   -0.00710   -0.00152   -0.10665
 41 Cu    0.00800   -0.00791   -0.08291
 42 Cu    0.01057    0.00570   -0.06523
 43 Cu   -0.00193    0.00117   -0.00256
 44 Cu    0.00044   -0.00096   -0.00270
 45 Cu   -0.00081    0.00076   -0.00832
 46 Cu    0.00167   -0.00478   -0.01355
 47 Cu    0.00073   -0.00088   -0.00327
 48 H    -0.00927   -0.03392    0.00546
 49 H    -0.00333   -0.00120    0.00113
 50 H    -0.01261   -0.00996   -0.00946
 51 H    -0.03155    0.00309   -0.02759
 52 H    -0.02184   -0.00686    0.00412
 53 H    -0.04598   -0.05175    0.01295
 54 H     0.00921   -0.00618    0.04909
 55 H     0.05218    0.00942    0.01342
 56 H     0.10223   -0.11977    0.05650
 57 H     0.02024   -0.05471    0.01026
 58 H    -0.00169   -0.00601   -0.02112
 59 H     0.02471   -0.00090   -0.01715
 60 H    -0.04470    0.00645   -0.03225
 61 H    -0.00325    0.02374   -0.03100
 62 H     0.01110    0.02935   -0.00284
 63 H     0.02450    0.00052    0.07780
 64 H    -0.01019   -0.02417    0.01176
 65 H    -0.01968    0.04405   -0.00217
 66 O     0.00250   -0.00267    0.02697
 67 O    -0.01318    0.00131   -0.01310
 68 O    -0.04342   -0.03602   -0.05498
 69 O    -0.09481    0.12968   -0.08873
 70 O    -0.02761   -0.00229    0.02184
 71 O    -0.00532   -0.03968    0.01596
 72 O     0.09102    0.08761   -0.04357
 73 O     0.04366   -0.00555    0.03526
 74 Cu   -0.00017    0.00020    0.03899
 75 Cu   -0.00525   -0.00308    0.04562
 76 Cu   -0.00090   -0.00485    0.03848
 77 Cu    0.00249   -0.00637    0.02224
 78 Cu   -0.04452   -0.00612   -0.09132
 79 Cu   -0.01385    0.03448    0.02783
 80 Cu    0.00648   -0.02464   -0.07702
 81 Cu   -0.01159    0.00263   -0.09074
 82 Cu    0.00249   -0.00055   -0.00120
 83 Cu    0.00465   -0.00500   -0.00284
 84 Cu    0.00033   -0.00111    0.00593
 85 Cu    0.00020   -0.00179    0.00800
 86 Cu   -0.00154    0.00242   -0.00606
 87 Cu   -0.00214    0.00409   -0.00723
 88 Cu   -0.00300    0.00317   -0.00656
 89 Cu   -0.00030    0.00607   -0.00124
 90 Cu   -0.00074    0.00440    0.04706
 91 Cu    0.01056   -0.00039    0.03839
 92 Cu    0.00585    0.00529    0.03539
 93 Cu   -0.00651   -0.00080    0.02993
 94 Cu   -0.01054   -0.04080   -0.05338
 95 Cu   -0.00061    0.02422   -0.10795
 96 Cu   -0.01696    0.00517   -0.09379
 97 Cu   -0.00146    0.00064    0.00089
 98 Cu   -0.00454    0.00080    0.00221
 99 Cu   -0.00224   -0.00049    0.00126
100 Cu   -0.00323   -0.00185   -0.00234
101 Cu    0.00200   -0.00080   -0.00458
102 Cu    0.00248    0.00075   -0.00851
103 Cu   -0.00011   -0.00387   -0.00569
104 Cu   -0.00125    0.00141    0.04205
105 Cu    0.00024    0.00022    0.05154
106 Cu    0.01019    0.01604   -0.09270
107 Cu   -0.00489   -0.00518   -0.04341
108 Cu   -0.00148   -0.00134    0.00145
109 Cu   -0.00318   -0.00096   -0.00004
110 Cu   -0.00109    0.00139   -0.01187
111 Cu   -0.00119    0.00029   -0.00415
112 Cu   -0.00364    0.00848    0.03888
113 Cu   -0.00279    0.00547    0.04873
114 Cu   -0.01284   -0.03212   -0.08069
115 Cu    0.00813   -0.00642   -0.09541
116 Cu   -0.00567    0.00183   -0.03345
117 Cu    0.00482    0.00121   -0.00554
118 Cu   -0.00107    0.00152    0.00619
119 Cu   -0.00004   -0.00007   -0.00225
120 Cu   -0.00154   -0.00940    0.00041
121 Cu   -0.00182   -0.00064    0.00077
122 H    -0.00285   -0.00147   -0.00326
123 H    -0.00247    0.00313   -0.00467
124 H    -0.03309   -0.01630    0.00648
125 H     0.04243   -0.01384   -0.00277
126 H     0.03841    0.06372   -0.01220
127 H     0.01193    0.00271    0.02407
128 H    -0.03455   -0.03246   -0.01711
129 H    -0.02489    0.02190   -0.00736
130 H    -0.02093   -0.01742    0.00277
131 H    -0.03347    0.00214    0.01435
132 H     0.03740    0.01338    0.01212
133 H    -0.04077   -0.00394   -0.00967
134 H     0.04002   -0.03456   -0.08398
135 H    -0.01582   -0.00343    0.00377
136 H    -0.00000    0.00980   -0.07400
137 H    -0.00046   -0.03371   -0.03403
138 H    -0.00391    0.05286   -0.00337
139 O    -0.00976    0.02482   -0.02685
140 O    -0.03922   -0.00479    0.09607
141 O     0.01058    0.01684    0.08699
142 O     0.02169    0.02181    0.02723
143 O    -0.01689    0.05477    0.02811
144 O     0.02118   -0.03033    0.14606
145 O    -0.02979    0.02914    0.00759
146 O     0.04947   -0.01204    0.06503

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138918    1.486080   14.204588    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443723    3.693600   14.173338    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741885    1.485076   14.199202    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010005    3.699881   14.174254    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277740    4.447340   16.315614    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994198    2.209100   16.322056    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695747    4.448748   16.244883    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431577    2.208338   16.270990    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727526    5.931761   14.186539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013531    8.155021   14.181178    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290473    5.909235   14.199936    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578506    8.155029   14.170818    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573356    6.661464   16.237681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288335    8.862388   16.269121    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999394    6.661972   16.278244    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302100    1.474546   14.193618    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587569    3.700051   14.206036    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164577    4.449260   16.229716    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581910    2.206871   16.382425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158430    5.930438   14.173128    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441600    8.151065   14.172202    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717420    8.889248   16.248780    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432096    6.673656   16.279551    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145144    8.883629   16.245312    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337602    1.715738   19.828224    ( 0.0000,  0.0000,  0.0000)
  49 H      6.248424    2.975733   17.217979    ( 0.0000,  0.0000,  0.0000)
  50 H      6.806061    2.512613   20.020108    ( 0.0000,  0.0000,  0.0000)
  51 H      3.064226    4.626051   19.737773    ( 0.0000,  0.0000,  0.0000)
  52 H      4.209291    4.635283   18.649317    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717167    3.795683   19.691415    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387551    4.687067   18.563756    ( 0.0000,  0.0000,  0.0000)
  55 H      4.842975    1.609280   20.304278    ( 0.0000,  0.0000,  0.0000)
  56 H      4.829319    3.190562   20.360433    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365798    5.983065   19.683046    ( 0.0000,  0.0000,  0.0000)
  58 H      7.475272    6.946703   18.615290    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752599    6.914059   20.054780    ( 0.0000,  0.0000,  0.0000)
  60 H      3.080996    9.060223   19.686910    ( 0.0000,  0.0000,  0.0000)
  61 H      4.251179    9.061502   18.618701    ( 0.0000,  0.0000,  0.0000)
  62 H      0.816137    8.265663   19.738288    ( 0.0000,  0.0000,  0.0000)
  63 H      1.261865    9.225500   18.591593    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847908    6.050591   20.317688    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848849    7.648712   20.329337    ( 0.0000,  0.0000,  0.0000)
  66 O      7.730325    2.556499   19.564552    ( 0.0000,  0.0000,  0.0000)
  67 O      4.069029    4.650973   19.632475    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326703    0.217218   19.577082    ( 0.0000,  0.0000,  0.0000)
  69 O      5.337724    2.400720   20.670775    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702317    6.949548   19.583956    ( 0.0000,  0.0000,  0.0000)
  71 O      4.086642    9.080343   19.605736    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311242    4.664824   19.556557    ( 0.0000,  0.0000,  0.0000)
  73 O      5.366971    6.849530   20.642644    ( 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     8.847142    1.487346   14.206577    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146851    3.699672   14.190975    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450663    1.486614   14.193441    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721621    3.699549   14.169416    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996706    4.445421   16.315078    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705457    2.207253   16.314897    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423076    4.450375   16.236258    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146944    2.203689   16.267892    ( 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    11.441958    5.933411   14.182871    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726721    8.155524   14.177404    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007454    5.908896   14.197057    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291225    8.155375   14.170957    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291726    6.658081   16.249756    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004081    8.860702   16.271754    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721036    6.662123   16.276440    ( 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    14.011624    1.472217   14.190243    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291454    3.695562   14.181453    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882810    4.454915   16.306081    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291395    2.207711   16.361808    ( 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     8.869477    5.921761   14.190929    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151590    8.152999   14.167547    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435296    8.889981   16.242316    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153921    6.681202   16.266826    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856631    8.883240   16.240704    ( 0.0000,  0.0000,  0.0000)
 122 H      8.218261    1.752111   19.883948    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959941    2.970123   17.208902    ( 0.0000,  0.0000,  0.0000)
 124 H     14.347476    2.490245   20.043301    ( 0.0000,  0.0000,  0.0000)
 125 H     10.626501    4.722943   19.625347    ( 0.0000,  0.0000,  0.0000)
 126 H     11.957552    4.704380   18.636573    ( 0.0000,  0.0000,  0.0000)
 127 H      8.642904    3.856078   19.648444    ( 0.0000,  0.0000,  0.0000)
 128 H     12.407546    1.571861   20.282246    ( 0.0000,  0.0000,  0.0000)
 129 H     12.341450    3.164550   20.315172    ( 0.0000,  0.0000,  0.0000)
 130 H      8.675476    5.505836   19.689045    ( 0.0000,  0.0000,  0.0000)
 131 H     15.033380    6.879258   18.602791    ( 0.0000,  0.0000,  0.0000)
 132 H     13.760914    6.723796   20.297428    ( 0.0000,  0.0000,  0.0000)
 133 H     10.778500    8.957259   19.629784    ( 0.0000,  0.0000,  0.0000)
 134 H     12.012538    8.966492   18.609110    ( 0.0000,  0.0000,  0.0000)
 135 H      8.619701    8.287253   19.697024    ( 0.0000,  0.0000,  0.0000)
 136 H      9.071206    9.346441   18.610798    ( 0.0000,  0.0000,  0.0000)
 137 H     12.284872    5.837567   20.161949    ( 0.0000,  0.0000,  0.0000)
 138 H     12.369185    7.584816   20.243922    ( 0.0000,  0.0000,  0.0000)
 139 O     15.266022    2.551559   19.584177    ( 0.0000,  0.0000,  0.0000)
 140 O     11.726503    4.741575   19.608352    ( 0.0000,  0.0000,  0.0000)
 141 O      9.201302    0.224501   19.580084    ( 0.0000,  0.0000,  0.0000)
 142 O     12.856568    2.383374   20.660195    ( 0.0000,  0.0000,  0.0000)
 143 O     15.214482    6.842063   19.587701    ( 0.0000,  0.0000,  0.0000)
 144 O     11.806290    8.923403   19.591188    ( 0.0000,  0.0000,  0.0000)
 145 O      9.246999    4.686196   19.561675    ( 0.0000,  0.0000,  0.0000)
 146 O     12.791452    6.720049   20.634776    ( 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  23:50:04  -3.39   +inf  -537.308473    3             
iter:   2  23:51:01  -4.59  -3.12  -537.291762    3             
iter:   3  23:51:58  -4.94  -3.26  -537.286388    3             
iter:   4  23:52:55  -4.82  -3.35  -537.285603    3             
iter:   5  23:53:52  -5.12  -3.33  -537.280101    3             
iter:   6  23:54:49  -5.36  -3.58  -537.279586    3             
iter:   7  23:55:46  -5.83  -3.68  -537.278891    3             
iter:   8  23:56:43  -5.42  -3.83  -537.278687    2             
iter:   9  23:57:40  -6.56  -3.92  -537.278302    2             
iter:  10  23:58:37  -6.45  -4.12  -537.278198    2             
iter:  11  23:59:34  -6.09  -4.20  -537.278461    3             
iter:  12  00:00:31  -6.99  -4.25  -537.278277    2             
iter:  13  00:01:28  -7.07  -4.50  -537.278239    2             
iter:  14  00:02:25  -7.26  -4.65  -537.278230    2             
iter:  15  00:03:23  -7.50  -4.72  -537.278233    2             

Converged after 15 iterations.

Dipole moment: (88.238200, -36.833583, -0.720360) |e|*Ang

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

Kinetic:       -1209.418081
Potential:     +906.242820
External:        +0.000000
XC:            -255.437354
Entropy (-ST):   -1.055282
Local:          +21.862024
--------------------------
Free energy:   -537.805874
Extrapolated:  -537.278233

Fermi level: -2.63029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.76994    0.40081
  0   592     -2.68132    0.31244
  0   593     -2.63755    0.25907
  0   594     -2.58511    0.19446

  1   591     -2.76248    0.39475
  1   592     -2.70810    0.34263
  1   593     -2.69098    0.32361
  1   594     -2.63259    0.25286


No gap

Forces in eV/Ang:
  0 Cu   -0.00094    0.00016    0.03852
  1 Cu   -0.00475   -0.00050    0.05030
  2 Cu    0.00083   -0.00816    0.04261
  3 Cu    0.00680   -0.00138    0.02852
  4 Cu   -0.01543   -0.02275   -0.11429
  5 Cu   -0.00600    0.02924    0.04196
  6 Cu    0.02654   -0.00790   -0.01722
  7 Cu   -0.01034    0.00464   -0.07203
  8 Cu    0.00172   -0.00066   -0.00105
  9 Cu   -0.00233   -0.00003   -0.00658
 10 Cu    0.00104    0.00061   -0.00716
 11 Cu    0.00106   -0.00315   -0.01138
 12 Cu    0.00248   -0.01160   -0.00032
 13 Cu   -0.00019    0.00079    0.00336
 14 Cu   -0.00106   -0.00428    0.00098
 15 Cu   -0.00112   -0.00068    0.00311
 16 Cu   -0.00012    0.00527    0.04980
 17 Cu    0.00938    0.00026    0.03774
 18 Cu    0.00740    0.00177    0.03783
 19 Cu   -0.00487   -0.00362    0.03559
 20 Cu   -0.01571   -0.04227   -0.04479
 21 Cu   -0.00356    0.02067   -0.09665
 22 Cu   -0.00969   -0.00475   -0.04142
 23 Cu    0.00030    0.00209   -0.01150
 24 Cu   -0.00176    0.00187   -0.00832
 25 Cu    0.00362   -0.00571   -0.01291
 26 Cu    0.00398    0.00513   -0.01140
 27 Cu    0.00674   -0.00046    0.00514
 28 Cu   -0.00020    0.00784    0.00479
 29 Cu    0.00085   -0.00034    0.01060
 30 Cu    0.00622    0.00221    0.04732
 31 Cu    0.00408   -0.00465    0.05122
 32 Cu    0.00808    0.01721   -0.08706
 33 Cu   -0.00205   -0.02054   -0.09025
 34 Cu   -0.00171    0.00391   -0.00553
 35 Cu    0.00106    0.00175   -0.00454
 36 Cu   -0.00407    0.00136    0.00033
 37 Cu   -0.00069   -0.00016   -0.00060
 38 Cu   -0.00483    0.00833    0.04153
 39 Cu   -0.00408    0.00618    0.05348
 40 Cu   -0.00799   -0.00173   -0.10875
 41 Cu    0.00782   -0.00797   -0.08213
 42 Cu    0.00997    0.00484   -0.06494
 43 Cu   -0.00107   -0.00208   -0.00112
 44 Cu   -0.00221    0.00117   -0.00502
 45 Cu   -0.00066   -0.00037    0.00412
 46 Cu   -0.00043    0.00059   -0.00391
 47 Cu    0.00334    0.00059   -0.00558
 48 H    -0.04354    0.05124   -0.02146
 49 H    -0.00214    0.00193   -0.00468
 50 H     0.05944   -0.01255   -0.03305
 51 H    -0.02219    0.00058   -0.00958
 52 H     0.01607    0.00601   -0.02542
 53 H     0.07943    0.09394   -0.01257
 54 H     0.02950    0.01164   -0.14309
 55 H     0.03262    0.10948    0.02095
 56 H    -0.22491    0.27795   -0.14846
 57 H    -0.01536    0.06109   -0.02332
 58 H    -0.00360   -0.00918    0.00993
 59 H     0.01548   -0.03294   -0.03463
 60 H    -0.08237    0.00383   -0.02388
 61 H    -0.04594    0.01521    0.23371
 62 H    -0.03376   -0.04346   -0.02066
 63 H    -0.01276    0.01554   -0.22768
 64 H     0.05526    0.08490   -0.01363
 65 H    -0.02297   -0.00472   -0.03672
 66 O    -0.11919    0.08412   -0.00794
 67 O    -0.04089    0.02890    0.01134
 68 O     0.03536    0.02554    0.27919
 69 O     0.27383   -0.41930    0.11539
 70 O    -0.01974    0.04127    0.01972
 71 O     0.09657    0.04159   -0.24290
 72 O    -0.13821   -0.14027    0.18129
 73 O    -0.00319   -0.07996    0.08686
 74 Cu   -0.00003    0.00035    0.04097
 75 Cu   -0.00523   -0.00294    0.04774
 76 Cu   -0.00024   -0.00422    0.04042
 77 Cu    0.00221   -0.00594    0.02465
 78 Cu   -0.04332   -0.00602   -0.09095
 79 Cu   -0.01368    0.03439    0.02991
 80 Cu    0.00457   -0.02369   -0.07655
 81 Cu   -0.01219    0.00404   -0.09131
 82 Cu    0.00145    0.00288    0.00124
 83 Cu   -0.00157   -0.00138    0.00083
 84 Cu   -0.00165   -0.00135   -0.00118
 85 Cu    0.00039   -0.00118   -0.00329
 86 Cu    0.00178    0.00062    0.00424
 87 Cu    0.00285    0.00010    0.00561
 88 Cu   -0.00265   -0.00026    0.00527
 89 Cu   -0.00616   -0.00036   -0.00007
 90 Cu   -0.00050    0.00432    0.04926
 91 Cu    0.01036   -0.00042    0.03946
 92 Cu    0.00553    0.00502    0.03802
 93 Cu   -0.00621   -0.00083    0.03205
 94 Cu   -0.01149   -0.04122   -0.05644
 95 Cu   -0.00204    0.02207   -0.10776
 96 Cu   -0.01706    0.00342   -0.09630
 97 Cu    0.00102    0.00081   -0.00298
 98 Cu   -0.00074   -0.00169   -0.00070
 99 Cu   -0.00058    0.00143    0.00174
100 Cu    0.00072    0.00006   -0.00072
101 Cu   -0.00117   -0.00379    0.00428
102 Cu   -0.00593   -0.00242    0.00663
103 Cu    0.00007    0.00327    0.01504
104 Cu   -0.00104    0.00130    0.04325
105 Cu    0.00037    0.00031    0.05286
106 Cu    0.00952    0.01649   -0.09372
107 Cu   -0.00442   -0.00526   -0.04227
108 Cu   -0.00116   -0.00258   -0.00304
109 Cu    0.00288    0.00320   -0.00025
110 Cu   -0.00154   -0.00288   -0.00447
111 Cu   -0.00382    0.00455    0.00275
112 Cu   -0.00320    0.00765    0.04141
113 Cu   -0.00243    0.00508    0.05104
114 Cu   -0.01219   -0.03064   -0.07878
115 Cu    0.00581   -0.00717   -0.09463
116 Cu   -0.00518   -0.00027   -0.03572
117 Cu    0.00185   -0.00431   -0.00346
118 Cu    0.00054   -0.00149   -0.00153
119 Cu    0.00043   -0.00192    0.02229
120 Cu   -0.00115    0.00208    0.00540
121 Cu    0.00308    0.00465    0.01074
122 H     0.02570   -0.06690    0.02889
123 H     0.00079    0.00213   -0.00677
124 H     0.00516    0.00020   -0.01747
125 H     0.01289    0.02337    0.03166
126 H    -0.00125    0.05166    0.14297
127 H    -0.02790   -0.07874    0.02384
128 H     0.03736    0.07864    0.04461
129 H     0.00110    0.01107   -0.00073
130 H     0.00980    0.00024   -0.00578
131 H    -0.01590   -0.00351    0.05070
132 H     0.19243    0.03443   -0.06213
133 H    -0.14854   -0.01185    0.01760
134 H    -0.03667   -0.05636    0.26677
135 H    -0.00672   -0.00531   -0.01349
136 H     0.01988   -0.05286    0.16895
137 H    -0.01900   -0.01966   -0.01483
138 H    -0.01667    0.04858   -0.03859
139 O     0.01587   -0.02221    0.05533
140 O    -0.01758   -0.00790   -0.16950
141 O    -0.00484    0.06070   -0.18549
142 O    -0.04948   -0.11445   -0.03307
143 O     0.02522   -0.05723    0.01247
144 O     0.21561    0.04463   -0.25925
145 O     0.05064    0.09010   -0.01420
146 O    -0.10441   -0.04564    0.08794

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.139406    1.486075   14.204841    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443788    3.693755   14.173671    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741748    1.484956   14.199944    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009732    3.699693   14.174318    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277702    4.447069   16.316042    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994007    2.208720   16.323289    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695586    4.448440   16.246968    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431210    2.208502   16.271897    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727693    5.931703   14.186744    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013175    8.155089   14.181354    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290418    5.908929   14.199998    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578155    8.155185   14.170100    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573603    6.661663   16.239149    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288399    8.862698   16.270959    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999486    6.662278   16.281128    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301480    1.474756   14.193903    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587131    3.700294   14.206025    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164128    4.449753   16.230532    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581790    2.206513   16.382159    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158863    5.930520   14.173710    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441723    8.151071   14.172619    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717589    8.888977   16.250923    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432239    6.673921   16.281614    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145484    8.883741   16.245526    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340855    1.717176   19.829704    ( 0.0000,  0.0000,  0.0000)
  49 H      6.248911    2.976207   17.217413    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808278    2.512401   20.019125    ( 0.0000,  0.0000,  0.0000)
  51 H      3.063709    4.626795   19.739424    ( 0.0000,  0.0000,  0.0000)
  52 H      4.214397    4.637697   18.653450    ( 0.0000,  0.0000,  0.0000)
  53 H      0.720101    3.795668   19.690939    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386552    4.688018   18.561782    ( 0.0000,  0.0000,  0.0000)
  55 H      4.843452    1.610933   20.305697    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828436    3.191225   20.361420    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366383    5.984877   19.682550    ( 0.0000,  0.0000,  0.0000)
  58 H      7.472497    6.947369   18.618429    ( 0.0000,  0.0000,  0.0000)
  59 H      6.754954    6.911398   20.058678    ( 0.0000,  0.0000,  0.0000)
  60 H      3.081957    9.061376   19.688900    ( 0.0000,  0.0000,  0.0000)
  61 H      4.252823    9.055205   18.624319    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815364    8.264116   19.738111    ( 0.0000,  0.0000,  0.0000)
  63 H      1.258763    9.223937   18.588935    ( 0.0000,  0.0000,  0.0000)
  64 H      4.852551    6.052410   20.310193    ( 0.0000,  0.0000,  0.0000)
  65 H      4.851227    7.646450   20.326636    ( 0.0000,  0.0000,  0.0000)
  66 O      7.730536    2.556858   19.561416    ( 0.0000,  0.0000,  0.0000)
  67 O      4.068627    4.651389   19.636251    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327564    0.216390   19.578537    ( 0.0000,  0.0000,  0.0000)
  69 O      5.343232    2.397088   20.674448    ( 0.0000,  0.0000,  0.0000)
  70 O      7.703417    6.951406   19.585861    ( 0.0000,  0.0000,  0.0000)
  71 O      4.088142    9.085084   19.607304    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308177    4.663294   19.556965    ( 0.0000,  0.0000,  0.0000)
  73 O      5.366579    6.848217   20.646182    ( 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     8.846818    1.487581   14.206349    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146183    3.700136   14.191128    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450742    1.486519   14.193010    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721827    3.699535   14.168709    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996968    4.445019   16.315878    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705999    2.207097   16.315677    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422810    4.449920   16.235532    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146565    2.203323   16.267047    ( 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    11.442357    5.933620   14.182930    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727275    8.155340   14.177703    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007640    5.909117   14.197742    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291675    8.155591   14.171412    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291766    6.657832   16.250373    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003826    8.860406   16.272849    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720914    6.662238   16.278136    ( 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    14.011856    1.472083   14.190183    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292006    3.695925   14.181622    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882457    4.454672   16.306683    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291692    2.208009   16.362278    ( 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     8.869025    5.921624   14.191602    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151837    8.152833   14.166820    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435101    8.889846   16.243065    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153643    6.681913   16.266591    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856691    8.883455   16.240343    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219774    1.753489   19.884521    ( 0.0000,  0.0000,  0.0000)
 123 H     13.960944    2.969572   17.209693    ( 0.0000,  0.0000,  0.0000)
 124 H     14.351752    2.490621   20.044238    ( 0.0000,  0.0000,  0.0000)
 125 H     10.621377    4.723999   19.623574    ( 0.0000,  0.0000,  0.0000)
 126 H     11.951815    4.692828   18.631790    ( 0.0000,  0.0000,  0.0000)
 127 H      8.642292    3.854218   19.646040    ( 0.0000,  0.0000,  0.0000)
 128 H     12.409655    1.572060   20.282175    ( 0.0000,  0.0000,  0.0000)
 129 H     12.344761    3.163607   20.314887    ( 0.0000,  0.0000,  0.0000)
 130 H      8.680838    5.507727   19.686595    ( 0.0000,  0.0000,  0.0000)
 131 H     15.039262    6.878259   18.600072    ( 0.0000,  0.0000,  0.0000)
 132 H     13.760437    6.725518   20.285830    ( 0.0000,  0.0000,  0.0000)
 133 H     10.775204    8.959500   19.630156    ( 0.0000,  0.0000,  0.0000)
 134 H     12.004573    8.973830   18.607341    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621065    8.285410   19.695106    ( 0.0000,  0.0000,  0.0000)
 136 H      9.067045    9.346553   18.612358    ( 0.0000,  0.0000,  0.0000)
 137 H     12.283001    5.837720   20.154573    ( 0.0000,  0.0000,  0.0000)
 138 H     12.365702    7.583202   20.231731    ( 0.0000,  0.0000,  0.0000)
 139 O     15.269742    2.551966   19.586684    ( 0.0000,  0.0000,  0.0000)
 140 O     11.723333    4.740256   19.601201    ( 0.0000,  0.0000,  0.0000)
 141 O      9.201682    0.223287   19.577171    ( 0.0000,  0.0000,  0.0000)
 142 O     12.857681    2.381532   20.660227    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213537    6.840146   19.585782    ( 0.0000,  0.0000,  0.0000)
 144 O     11.804913    8.927992   19.585547    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248485    4.685480   19.560465    ( 0.0000,  0.0000,  0.0000)
 146 O     12.788753    6.720612   20.627262    ( 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  00:04:58  -3.93   +inf  -537.296354    3             
iter:   2  00:05:55  -4.95  -3.33  -537.288972    3             
iter:   3  00:06:52  -5.45  -3.44  -537.287763    3             
iter:   4  00:07:49  -5.47  -3.54  -537.285625    3             
iter:   5  00:08:46  -5.59  -3.71  -537.284511    2             
iter:   6  00:09:43  -5.80  -3.85  -537.284136    3             
iter:   7  00:10:40  -6.46  -3.93  -537.284007    2             
iter:   8  00:11:37  -5.83  -4.07  -537.284293    2             
iter:   9  00:12:34  -6.46  -4.19  -537.283987    2             
iter:  10  00:13:32  -7.28  -4.47  -537.284023    2             
iter:  11  00:14:29  -6.83  -4.51  -537.283945    2             
iter:  12  00:15:26  -7.41  -4.53  -537.283937    2             

Converged after 12 iterations.

Dipole moment: (88.066675, -37.475449, -0.725549) |e|*Ang

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

Kinetic:       -1209.263946
Potential:     +906.110906
External:        +0.000000
XC:            -255.465116
Entropy (-ST):   -1.055342
Local:          +21.861890
--------------------------
Free energy:   -537.811608
Extrapolated:  -537.283937

Fermi level: -2.63261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77191    0.40053
  0   592     -2.68392    0.31277
  0   593     -2.63988    0.25908
  0   594     -2.58742    0.19445

  1   591     -2.76480    0.39475
  1   592     -2.71021    0.34240
  1   593     -2.69327    0.32358
  1   594     -2.63501    0.25299


No gap

Forces in eV/Ang:
  0 Cu   -0.00078    0.00027    0.03648
  1 Cu   -0.00478   -0.00056    0.04819
  2 Cu    0.00117   -0.00811    0.04088
  3 Cu    0.00710   -0.00143    0.02650
  4 Cu   -0.01584   -0.02350   -0.11389
  5 Cu   -0.00565    0.02905    0.04245
  6 Cu    0.02632   -0.00814   -0.01762
  7 Cu   -0.01087    0.00479   -0.07189
  8 Cu   -0.00061    0.00032   -0.00014
  9 Cu   -0.00088    0.00007   -0.00207
 10 Cu    0.00051    0.00027   -0.00427
 11 Cu    0.00007   -0.00138   -0.00557
 12 Cu    0.00095   -0.00604   -0.00573
 13 Cu   -0.00036    0.00177   -0.00244
 14 Cu   -0.00013   -0.00004   -0.00525
 15 Cu    0.00032   -0.00045   -0.00411
 16 Cu   -0.00029    0.00516    0.04778
 17 Cu    0.00900    0.00027    0.03588
 18 Cu    0.00748    0.00165    0.03578
 19 Cu   -0.00489   -0.00357    0.03368
 20 Cu   -0.01668   -0.04268   -0.04559
 21 Cu   -0.00366    0.02055   -0.09698
 22 Cu   -0.00909   -0.00435   -0.04147
 23 Cu    0.00107    0.00183   -0.00245
 24 Cu    0.00035   -0.00004   -0.00078
 25 Cu    0.00203   -0.00161   -0.00553
 26 Cu    0.00364    0.00321   -0.00331
 27 Cu    0.00286    0.00014    0.00059
 28 Cu   -0.00067    0.00356   -0.00187
 29 Cu    0.00121   -0.00177    0.00028
 30 Cu    0.00601    0.00234    0.04530
 31 Cu    0.00378   -0.00471    0.04904
 32 Cu    0.00753    0.01813   -0.08804
 33 Cu   -0.00181   -0.02063   -0.08977
 34 Cu    0.00011    0.00193   -0.00375
 35 Cu    0.00164    0.00052   -0.00329
 36 Cu   -0.00149    0.00042   -0.00189
 37 Cu    0.00022    0.00046   -0.00185
 38 Cu   -0.00448    0.00829    0.03977
 39 Cu   -0.00385    0.00616    0.05160
 40 Cu   -0.00800   -0.00174   -0.10735
 41 Cu    0.00755   -0.00810   -0.08216
 42 Cu    0.00991    0.00487   -0.06464
 43 Cu   -0.00107   -0.00066   -0.00180
 44 Cu   -0.00091    0.00032   -0.00212
 45 Cu    0.00035   -0.00048   -0.00416
 46 Cu    0.00097   -0.00151   -0.01059
 47 Cu    0.00146   -0.00058   -0.00499
 48 H    -0.02274    0.00673   -0.00816
 49 H    -0.00282    0.00003   -0.00102
 50 H     0.02275   -0.00996   -0.02187
 51 H    -0.02798    0.00045   -0.01899
 52 H    -0.00172   -0.00132   -0.00891
 53 H     0.01380    0.01609   -0.00020
 54 H     0.01904    0.00345   -0.04005
 55 H     0.03803    0.05657    0.01502
 56 H    -0.04965    0.05857   -0.03857
 57 H     0.00442    0.00122   -0.00646
 58 H    -0.00415   -0.00775   -0.00642
 59 H     0.01989   -0.01689   -0.02406
 60 H    -0.06097    0.00660   -0.02693
 61 H    -0.02238    0.01936    0.09307
 62 H    -0.01008   -0.00571   -0.01302
 63 H     0.00585    0.00583   -0.06358
 64 H     0.02012    0.02505   -0.00327
 65 H    -0.02157    0.02081   -0.01936
 66 O    -0.04870    0.03715    0.00707
 67 O    -0.02627    0.01108   -0.00807
 68 O    -0.00880   -0.00994    0.08778
 69 O     0.05948   -0.10317   -0.01054
 70 O    -0.02287    0.01780    0.01969
 71 O     0.04114    0.00208   -0.09512
 72 O    -0.01209   -0.01040    0.05088
 73 O     0.02451   -0.03652    0.07238
 74 Cu   -0.00020    0.00052    0.03950
 75 Cu   -0.00525   -0.00293    0.04635
 76 Cu   -0.00068   -0.00403    0.03864
 77 Cu    0.00190   -0.00594    0.02307
 78 Cu   -0.04421   -0.00561   -0.09047
 79 Cu   -0.01386    0.03493    0.02898
 80 Cu    0.00546   -0.02390   -0.07634
 81 Cu   -0.01187    0.00348   -0.09073
 82 Cu    0.00164    0.00181   -0.00093
 83 Cu    0.00127   -0.00313   -0.00270
 84 Cu   -0.00066   -0.00042    0.00138
 85 Cu    0.00044   -0.00145    0.00166
 86 Cu   -0.00057    0.00191    0.00160
 87 Cu   -0.00141    0.00023    0.00233
 88 Cu   -0.00209    0.00079    0.00043
 89 Cu   -0.00094    0.00078    0.00490
 90 Cu   -0.00027    0.00427    0.04771
 91 Cu    0.01074   -0.00042    0.03802
 92 Cu    0.00542    0.00493    0.03662
 93 Cu   -0.00616   -0.00085    0.03066
 94 Cu   -0.01096   -0.04130   -0.05453
 95 Cu   -0.00151    0.02294   -0.10712
 96 Cu   -0.01722    0.00425   -0.09438
 97 Cu   -0.00057    0.00002   -0.00258
 98 Cu   -0.00220   -0.00042   -0.00010
 99 Cu   -0.00126   -0.00002    0.00026
100 Cu   -0.00078   -0.00071   -0.00165
101 Cu   -0.00115   -0.00257   -0.00048
102 Cu   -0.00437   -0.00025    0.00177
103 Cu   -0.00014    0.00077    0.00849
104 Cu   -0.00072    0.00145    0.04194
105 Cu    0.00071    0.00026    0.05115
106 Cu    0.00981    0.01636   -0.09293
107 Cu   -0.00438   -0.00494   -0.04249
108 Cu   -0.00077   -0.00147   -0.00048
109 Cu   -0.00007    0.00068    0.00003
110 Cu    0.00053   -0.00150   -0.00783
111 Cu   -0.00394    0.00230   -0.00215
112 Cu   -0.00355    0.00755    0.03942
113 Cu   -0.00268    0.00508    0.04956
114 Cu   -0.01220   -0.03176   -0.07921
115 Cu    0.00706   -0.00723   -0.09464
116 Cu   -0.00533    0.00042   -0.03371
117 Cu    0.00305   -0.00220   -0.00549
118 Cu   -0.00087   -0.00030    0.00112
119 Cu    0.00060    0.00038    0.01223
120 Cu    0.00015   -0.00216    0.00629
121 Cu    0.00268    0.00291    0.00866
122 H     0.00955   -0.03106    0.01175
123 H    -0.00120    0.00252   -0.00675
124 H    -0.01413   -0.00790   -0.00497
125 H     0.02925    0.00416    0.01275
126 H     0.01753    0.05358    0.05485
127 H    -0.00809   -0.03416    0.02255
128 H     0.00122    0.01900    0.01250
129 H    -0.01080    0.01715   -0.00374
130 H    -0.00695   -0.00963   -0.00187
131 H    -0.02264    0.00036    0.02911
132 H     0.10819    0.02363   -0.02534
133 H    -0.09025   -0.00767    0.00458
134 H     0.00339   -0.04268    0.07872
135 H    -0.01093   -0.00332   -0.00439
136 H     0.00756   -0.01915    0.03917
137 H    -0.00960   -0.02813   -0.02626
138 H    -0.01179    0.05280   -0.02373
139 O    -0.00210    0.00442    0.00450
140 O    -0.02850    0.00499   -0.02644
141 O     0.00654    0.04081   -0.03304
142 O    -0.00572   -0.04124    0.00513
143 O    -0.00589    0.00797    0.02228
144 O     0.11733   -0.00254   -0.03405
145 O     0.00200    0.04898    0.00175
146 O    -0.01330   -0.02669    0.09160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138692    1.486177   14.204338    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443682    3.693625   14.172912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742064    1.485230   14.198442    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010198    3.699938   14.173519    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277896    4.447162   16.314545    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994234    2.209677   16.321231    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695890    4.449058   16.243663    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431760    2.208413   16.270163    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727680    5.931993   14.186020    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013817    8.155209   14.180867    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290869    5.909294   14.199038    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579158    8.155500   14.170611    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573677    6.661678   16.236943    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288410    8.862978   16.268107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999655    6.661942   16.276746    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302485    1.474929   14.193147    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587978    3.700057   14.205674    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164647    4.449233   16.229164    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581945    2.207463   16.382972    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158169    5.930347   14.172622    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441563    8.151219   14.171773    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717612    8.889449   16.247649    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432285    6.673507   16.277326    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145298    8.883663   16.244510    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328421    1.718564   19.826398    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247228    2.976348   17.218115    ( 0.0000,  0.0000,  0.0000)
  50 H      6.813985    2.516350   20.014428    ( 0.0000,  0.0000,  0.0000)
  51 H      3.065444    4.628156   19.738159    ( 0.0000,  0.0000,  0.0000)
  52 H      4.211477    4.634907   18.650706    ( 0.0000,  0.0000,  0.0000)
  53 H      0.716531    3.796289   19.691222    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391389    4.686064   18.560272    ( 0.0000,  0.0000,  0.0000)
  55 H      4.852294    1.617143   20.307409    ( 0.0000,  0.0000,  0.0000)
  56 H      4.832214    3.196431   20.361670    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366404    5.980190   19.683139    ( 0.0000,  0.0000,  0.0000)
  58 H      7.478974    6.947296   18.615661    ( 0.0000,  0.0000,  0.0000)
  59 H      6.762469    6.914631   20.054616    ( 0.0000,  0.0000,  0.0000)
  60 H      3.078025    9.064600   19.685351    ( 0.0000,  0.0000,  0.0000)
  61 H      4.251999    9.069262   18.627465    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814475    8.264781   19.739294    ( 0.0000,  0.0000,  0.0000)
  63 H      1.259856    9.225300   18.589753    ( 0.0000,  0.0000,  0.0000)
  64 H      4.857227    6.055923   20.332808    ( 0.0000,  0.0000,  0.0000)
  65 H      4.855831    7.651604   20.344090    ( 0.0000,  0.0000,  0.0000)
  66 O      7.732421    2.559082   19.568014    ( 0.0000,  0.0000,  0.0000)
  67 O      4.066589    4.657608   19.638294    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323401    0.216649   19.583186    ( 0.0000,  0.0000,  0.0000)
  69 O      5.350292    2.398113   20.667301    ( 0.0000,  0.0000,  0.0000)
  70 O      7.708623    6.951030   19.583757    ( 0.0000,  0.0000,  0.0000)
  71 O      4.088124    9.084364   19.605094    ( 0.0000,  0.0000,  0.0000)
  72 O      1.312090    4.663464   19.562651    ( 0.0000,  0.0000,  0.0000)
  73 O      5.376715    6.851081   20.656699    ( 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     8.847420    1.487587   14.206742    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147362    3.699240   14.190621    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450511    1.486655   14.193681    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721600    3.699460   14.169681    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996665    4.445964   16.314678    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705153    2.207492   16.314504    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423121    4.450823   16.236254    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146973    2.204094   16.268573    ( 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    11.441861    5.933406   14.182527    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726283    8.155625   14.177290    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007274    5.908907   14.196763    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291011    8.155269   14.170547    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291707    6.658001   16.249181    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003823    8.860928   16.271269    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721207    6.662362   16.276460    ( 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    14.011424    1.472154   14.190080    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291268    3.695547   14.181298    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883118    4.455098   16.304351    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290839    2.207981   16.361367    ( 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     8.870058    5.921693   14.189991    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151422    8.153214   14.167951    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435504    8.890255   16.243170    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154162    6.681007   16.267240    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856923    8.883737   16.241849    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220920    1.756296   19.885203    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959326    2.970901   17.207590    ( 0.0000,  0.0000,  0.0000)
 124 H     14.339838    2.489736   20.043090    ( 0.0000,  0.0000,  0.0000)
 125 H     10.627846    4.726022   19.625555    ( 0.0000,  0.0000,  0.0000)
 126 H     11.965081    4.715826   18.641031    ( 0.0000,  0.0000,  0.0000)
 127 H      8.650785    3.856480   19.651193    ( 0.0000,  0.0000,  0.0000)
 128 H     12.403288    1.573971   20.283391    ( 0.0000,  0.0000,  0.0000)
 129 H     12.338483    3.166825   20.317636    ( 0.0000,  0.0000,  0.0000)
 130 H      8.682061    5.508220   19.688965    ( 0.0000,  0.0000,  0.0000)
 131 H     15.028301    6.877343   18.606256    ( 0.0000,  0.0000,  0.0000)
 132 H     13.766420    6.722909   20.301591    ( 0.0000,  0.0000,  0.0000)
 133 H     10.773420    8.958144   19.629790    ( 0.0000,  0.0000,  0.0000)
 134 H     12.017262    8.962425   18.616541    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621840    8.289788   19.695833    ( 0.0000,  0.0000,  0.0000)
 136 H      9.073843    9.350926   18.613018    ( 0.0000,  0.0000,  0.0000)
 137 H     12.281656    5.831006   20.160586    ( 0.0000,  0.0000,  0.0000)
 138 H     12.370080    7.585701   20.248081    ( 0.0000,  0.0000,  0.0000)
 139 O     15.263345    2.548700   19.583437    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727303    4.746329   19.610514    ( 0.0000,  0.0000,  0.0000)
 141 O      9.204764    0.229960   19.581371    ( 0.0000,  0.0000,  0.0000)
 142 O     12.851903    2.384939   20.661864    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213053    6.842377   19.592676    ( 0.0000,  0.0000,  0.0000)
 144 O     11.816701    8.923785   19.591814    ( 0.0000,  0.0000,  0.0000)
 145 O      9.251600    4.689784   19.563465    ( 0.0000,  0.0000,  0.0000)
 146 O     12.788325    6.713824   20.646133    ( 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  00:17:01  -3.32   +inf  -537.392179    4             
iter:   2  00:17:58  -3.83  -2.81  -537.344298    3             
iter:   3  00:18:55  -4.56  -2.93  -537.297638    3             
iter:   4  00:19:52  -4.61  -3.21  -537.285948    3             
iter:   5  00:20:49  -4.78  -3.40  -537.281329    3             
iter:   6  00:21:46  -5.34  -3.48  -537.280462    2             
iter:   7  00:22:43  -5.67  -3.58  -537.278619    3             
iter:   8  00:23:40  -5.46  -3.81  -537.278194    2             
iter:   9  00:24:38  -6.13  -4.02  -537.278117    2             
iter:  10  00:25:35  -5.96  -3.91  -537.278005    3             
iter:  11  00:26:32  -6.83  -4.21  -537.277986    2             
iter:  12  00:27:29  -6.67  -4.35  -537.278087    2             
iter:  13  00:28:26  -6.59  -4.29  -537.278014    2             
iter:  14  00:29:23  -7.09  -4.57  -537.277906    2             
iter:  15  00:30:20  -7.42  -4.73  -537.277911    2             

Converged after 15 iterations.

Dipole moment: (88.308700, -36.959560, -0.734920) |e|*Ang

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

Kinetic:       -1209.778377
Potential:     +906.428513
External:        +0.000000
XC:            -255.271076
Entropy (-ST):   -1.055319
Local:          +21.870689
--------------------------
Free energy:   -537.805570
Extrapolated:  -537.277911

Fermi level: -2.63603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77562    0.40076
  0   592     -2.68704    0.31241
  0   593     -2.64336    0.25916
  0   594     -2.59090    0.19452

  1   591     -2.76805    0.39460
  1   592     -2.71385    0.34264
  1   593     -2.69692    0.32384
  1   594     -2.63815    0.25265


No gap

Forces in eV/Ang:
  0 Cu   -0.00114    0.00033    0.03716
  1 Cu   -0.00520   -0.00051    0.04900
  2 Cu    0.00124   -0.00803    0.04144
  3 Cu    0.00688   -0.00134    0.02712
  4 Cu   -0.01562   -0.02280   -0.11828
  5 Cu   -0.00621    0.02952    0.03904
  6 Cu    0.02717   -0.00801   -0.02007
  7 Cu   -0.00983    0.00457   -0.07502
  8 Cu    0.00187   -0.00057   -0.00034
  9 Cu   -0.00220    0.00065   -0.00486
 10 Cu    0.00089    0.00075   -0.00444
 11 Cu    0.00133   -0.00160   -0.00912
 12 Cu    0.00242   -0.00748    0.00159
 13 Cu   -0.00160   -0.00035    0.00533
 14 Cu   -0.00239   -0.00405    0.00965
 15 Cu   -0.00390    0.00099    0.00715
 16 Cu   -0.00076    0.00505    0.04883
 17 Cu    0.00891    0.00057    0.03730
 18 Cu    0.00721    0.00148    0.03637
 19 Cu   -0.00524   -0.00354    0.03451
 20 Cu   -0.01500   -0.04139   -0.04633
 21 Cu   -0.00358    0.02100   -0.10041
 22 Cu   -0.00930   -0.00502   -0.04413
 23 Cu    0.00083    0.00076   -0.01138
 24 Cu   -0.00076    0.00127   -0.00893
 25 Cu    0.00477   -0.00536   -0.00929
 26 Cu    0.00328    0.00322   -0.01071
 27 Cu    0.00716   -0.00060    0.00604
 28 Cu    0.00244    0.00565    0.00803
 29 Cu    0.00123   -0.00079    0.01474
 30 Cu    0.00592    0.00242    0.04653
 31 Cu    0.00354   -0.00488    0.05066
 32 Cu    0.00881    0.01751   -0.08803
 33 Cu   -0.00244   -0.02065   -0.09278
 34 Cu   -0.00140    0.00337   -0.00490
 35 Cu    0.00014    0.00212   -0.00506
 36 Cu   -0.00419    0.00340    0.01166
 37 Cu   -0.00105   -0.00107   -0.00369
 38 Cu   -0.00435    0.00809    0.04027
 39 Cu   -0.00394    0.00621    0.05213
 40 Cu   -0.00806   -0.00137   -0.11168
 41 Cu    0.00828   -0.00731   -0.08515
 42 Cu    0.01002    0.00490   -0.06813
 43 Cu   -0.00071   -0.00199    0.00111
 44 Cu   -0.00235    0.00093   -0.00424
 45 Cu   -0.00252   -0.00202    0.00627
 46 Cu   -0.00267    0.00023    0.00456
 47 Cu    0.00145    0.00046    0.00385
 48 H     0.11669   -0.21437    0.06285
 49 H     0.00042    0.00118   -0.00463
 50 H    -0.18416   -0.03716    0.10287
 51 H    -0.16463   -0.00268    0.02225
 52 H    -0.01224    0.01440    0.18482
 53 H     0.07074    0.06958    0.00579
 54 H     0.00102    0.00632    0.22574
 55 H    -0.12990   -0.17564   -0.09926
 56 H    -0.00424   -0.04182   -0.01239
 57 H    -0.05824    0.12287   -0.00333
 58 H     0.00317   -0.00877    0.00151
 59 H    -0.03148   -0.02593    0.01462
 60 H     0.07075   -0.00097   -0.02198
 61 H     0.02428    0.00329   -0.12839
 62 H    -0.05486   -0.08620    0.00138
 63 H     0.00747   -0.01170    0.08264
 64 H    -0.00304    0.00691   -0.04454
 65 H     0.02753   -0.07659   -0.01391
 66 O     0.16124    0.14956   -0.19799
 67 O     0.16359   -0.02742   -0.22050
 68 O     0.07447    0.10127   -0.09396
 69 O     0.11055    0.23897    0.10945
 70 O     0.00143    0.05646   -0.02065
 71 O    -0.13920    0.01227    0.14691
 72 O    -0.11983   -0.08765   -0.24862
 73 O    -0.04904    0.09037    0.01919
 74 Cu   -0.00003    0.00054    0.04095
 75 Cu   -0.00483   -0.00303    0.04751
 76 Cu   -0.00080   -0.00407    0.04030
 77 Cu    0.00200   -0.00618    0.02449
 78 Cu   -0.04265   -0.00678   -0.09113
 79 Cu   -0.01364    0.03421    0.03096
 80 Cu    0.00417   -0.02386   -0.07729
 81 Cu   -0.01274    0.00416   -0.09168
 82 Cu    0.00095    0.00159    0.00175
 83 Cu   -0.00240    0.00071    0.00133
 84 Cu   -0.00203   -0.00313   -0.00190
 85 Cu   -0.00004   -0.00004   -0.00629
 86 Cu    0.00279    0.00253    0.00673
 87 Cu    0.00354    0.00014    0.00722
 88 Cu   -0.00145    0.00007    0.00770
 89 Cu   -0.00643   -0.00183   -0.00200
 90 Cu    0.00015    0.00417    0.04872
 91 Cu    0.01094   -0.00033    0.03858
 92 Cu    0.00569    0.00483    0.03808
 93 Cu   -0.00575   -0.00072    0.03177
 94 Cu   -0.01232   -0.04095   -0.05785
 95 Cu   -0.00224    0.02152   -0.10832
 96 Cu   -0.01748    0.00308   -0.09881
 97 Cu    0.00124    0.00131   -0.00038
 98 Cu   -0.00069   -0.00211    0.00132
 99 Cu   -0.00110    0.00216    0.00315
100 Cu    0.00072    0.00039    0.00219
101 Cu   -0.00050   -0.00313    0.01158
102 Cu   -0.00306   -0.00408    0.00877
103 Cu    0.00005    0.00270    0.01590
104 Cu   -0.00037    0.00140    0.04269
105 Cu    0.00111    0.00027    0.05204
106 Cu    0.00925    0.01677   -0.09551
107 Cu   -0.00415   -0.00581   -0.04295
108 Cu   -0.00116   -0.00267   -0.00304
109 Cu    0.00319    0.00347    0.00051
110 Cu   -0.00277   -0.00139   -0.00263
111 Cu    0.00018    0.00390    0.00658
112 Cu   -0.00364    0.00752    0.04093
113 Cu   -0.00271    0.00527    0.05100
114 Cu   -0.01154   -0.02979   -0.07945
115 Cu    0.00493   -0.00662   -0.09431
116 Cu   -0.00467   -0.00089   -0.03759
117 Cu    0.00009   -0.00228    0.00034
118 Cu    0.00148   -0.00217   -0.00114
119 Cu   -0.00230   -0.00373    0.01717
120 Cu   -0.00167    0.00499    0.00352
121 Cu    0.00317    0.00278    0.00744
122 H     0.04191   -0.11591    0.05744
123 H     0.00134    0.00129   -0.00341
124 H     0.12158    0.00577   -0.07425
125 H    -0.02265    0.03488    0.02712
126 H    -0.01038    0.03761    0.10371
127 H    -0.03753   -0.03209    0.01981
128 H     0.03375    0.05547    0.03102
129 H    -0.00686    0.02254   -0.00644
130 H    -0.04527    0.05048    0.00941
131 H    -0.00893    0.00682    0.12693
132 H    -0.10056    0.00797    0.05739
133 H     0.26180   -0.02498    0.01515
134 H     0.04648   -0.04457   -0.03132
135 H     0.04084    0.04559   -0.00371
136 H     0.02369   -0.03043    0.11674
137 H     0.00128    0.02681    0.04409
138 H     0.04996   -0.12731    0.05313
139 O    -0.28707    0.25404    0.02580
140 O     0.01509   -0.02031   -0.16799
141 O    -0.02447   -0.04636   -0.14045
142 O     0.00389   -0.09337   -0.02313
143 O     0.05587   -0.14468   -0.10303
144 O    -0.36020    0.02872    0.05396
145 O     0.08254   -0.04099   -0.02718
146 O     0.13208    0.14190   -0.19007

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.139167    1.486109   14.204672    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443753    3.693712   14.173417    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741854    1.485048   14.199441    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009888    3.699775   14.174050    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277767    4.447100   16.315541    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994083    2.209041   16.322600    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695688    4.448647   16.245861    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431394    2.208472   16.271316    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727689    5.931800   14.186502    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013390    8.155129   14.181191    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290569    5.909052   14.199677    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578491    8.155290   14.170271    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573628    6.661668   16.238410    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288403    8.862792   16.270004    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999542    6.662165   16.279661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301816    1.474814   14.193650    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587415    3.700214   14.205907    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164302    4.449579   16.230074    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581842    2.206831   16.382431    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158630    5.930462   14.173345    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441670    8.151120   14.172336    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717597    8.889135   16.249827    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432255    6.673783   16.280178    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145422    8.883715   16.245186    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336691    1.717641   19.828597    ( 0.0000,  0.0000,  0.0000)
  49 H      6.248348    2.976254   17.217648    ( 0.0000,  0.0000,  0.0000)
  50 H      6.810189    2.513723   20.017552    ( 0.0000,  0.0000,  0.0000)
  51 H      3.064290    4.627251   19.739000    ( 0.0000,  0.0000,  0.0000)
  52 H      4.213419    4.636763   18.652531    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718906    3.795876   19.691034    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388171    4.687364   18.561276    ( 0.0000,  0.0000,  0.0000)
  55 H      4.846413    1.613013   20.306270    ( 0.0000,  0.0000,  0.0000)
  56 H      4.829701    3.192968   20.361504    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366390    5.983308   19.682747    ( 0.0000,  0.0000,  0.0000)
  58 H      7.474666    6.947344   18.617502    ( 0.0000,  0.0000,  0.0000)
  59 H      6.757471    6.912481   20.057318    ( 0.0000,  0.0000,  0.0000)
  60 H      3.080640    9.062455   19.687712    ( 0.0000,  0.0000,  0.0000)
  61 H      4.252547    9.059912   18.625373    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815066    8.264338   19.738507    ( 0.0000,  0.0000,  0.0000)
  63 H      1.259129    9.224393   18.589209    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854116    6.053586   20.317766    ( 0.0000,  0.0000,  0.0000)
  65 H      4.852769    7.648176   20.332480    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731167    2.557603   19.563626    ( 0.0000,  0.0000,  0.0000)
  67 O      4.067944    4.653472   19.636935    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326170    0.216477   19.580094    ( 0.0000,  0.0000,  0.0000)
  69 O      5.345596    2.397431   20.672055    ( 0.0000,  0.0000,  0.0000)
  70 O      7.705161    6.951280   19.585156    ( 0.0000,  0.0000,  0.0000)
  71 O      4.088136    9.084843   19.606564    ( 0.0000,  0.0000,  0.0000)
  72 O      1.309487    4.663351   19.558869    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369973    6.849176   20.649704    ( 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     8.847019    1.487583   14.206480    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146578    3.699836   14.190958    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450664    1.486565   14.193235    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721751    3.699510   14.169035    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996866    4.445336   16.315476    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705716    2.207229   16.315284    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422914    4.450222   16.235774    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146702    2.203581   16.267558    ( 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    11.442191    5.933548   14.182795    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726942    8.155435   14.177565    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007518    5.909046   14.197414    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291453    8.155483   14.171123    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291746    6.657889   16.249974    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003825    8.860581   16.272320    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721012    6.662280   16.277575    ( 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    14.011711    1.472107   14.190149    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291759    3.695798   14.181514    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882678    4.454815   16.305902    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291406    2.208000   16.361973    ( 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     8.869371    5.921647   14.191063    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151698    8.152960   14.167198    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435236    8.889983   16.243100    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153817    6.681610   16.266808    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856769    8.883549   16.240847    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220158    1.754429   19.884750    ( 0.0000,  0.0000,  0.0000)
 123 H     13.960402    2.970017   17.208989    ( 0.0000,  0.0000,  0.0000)
 124 H     14.347762    2.490324   20.043854    ( 0.0000,  0.0000,  0.0000)
 125 H     10.623543    4.724676   19.624237    ( 0.0000,  0.0000,  0.0000)
 126 H     11.956257    4.700529   18.634884    ( 0.0000,  0.0000,  0.0000)
 127 H      8.645136    3.854976   19.647766    ( 0.0000,  0.0000,  0.0000)
 128 H     12.407523    1.572700   20.282582    ( 0.0000,  0.0000,  0.0000)
 129 H     12.342659    3.164685   20.315807    ( 0.0000,  0.0000,  0.0000)
 130 H      8.681247    5.507892   19.687389    ( 0.0000,  0.0000,  0.0000)
 131 H     15.035592    6.877952   18.602143    ( 0.0000,  0.0000,  0.0000)
 132 H     13.762440    6.724644   20.291108    ( 0.0000,  0.0000,  0.0000)
 133 H     10.774606    8.959046   19.630033    ( 0.0000,  0.0000,  0.0000)
 134 H     12.008822    8.970011   18.610421    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621325    8.286876   19.695350    ( 0.0000,  0.0000,  0.0000)
 136 H      9.069322    9.348017   18.612579    ( 0.0000,  0.0000,  0.0000)
 137 H     12.282551    5.835472   20.156586    ( 0.0000,  0.0000,  0.0000)
 138 H     12.367168    7.584039   20.237206    ( 0.0000,  0.0000,  0.0000)
 139 O     15.267600    2.550872   19.585597    ( 0.0000,  0.0000,  0.0000)
 140 O     11.724662    4.742289   19.604319    ( 0.0000,  0.0000,  0.0000)
 141 O      9.202714    0.225521   19.578577    ( 0.0000,  0.0000,  0.0000)
 142 O     12.855746    2.382673   20.660775    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213374    6.840893   19.588091    ( 0.0000,  0.0000,  0.0000)
 144 O     11.808860    8.926584   19.587646    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249528    4.686922   19.561470    ( 0.0000,  0.0000,  0.0000)
 146 O     12.788609    6.718339   20.633581    ( 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  00:31:55  -3.68   +inf  -537.338570    4             
iter:   2  00:32:52  -4.20  -2.99  -537.314141    3             
iter:   3  00:33:49  -4.90  -3.12  -537.296170    3             
iter:   4  00:34:46  -4.97  -3.39  -537.290297    3             
iter:   5  00:35:43  -5.13  -3.58  -537.287494    3             
iter:   6  00:36:40  -5.61  -3.63  -537.286788    2             
iter:   7  00:37:37  -6.01  -3.73  -537.286278    2             
iter:   8  00:38:34  -5.76  -3.96  -537.286432    2             
iter:   9  00:39:31  -6.36  -4.17  -537.286563    2             
iter:  10  00:40:29  -6.22  -4.07  -537.286107    2             
iter:  11  00:41:26  -7.18  -4.39  -537.286072    2             
iter:  12  00:42:22  -6.94  -4.52  -537.285989    2             
iter:  13  00:43:19  -6.79  -4.50  -537.286026    2             
iter:  14  00:44:16  -7.48  -4.72  -537.286047    2             

Converged after 14 iterations.

Dipole moment: (88.153109, -37.309429, -0.729097) |e|*Ang

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

Kinetic:       -1209.903787
Potential:     +906.644056
External:        +0.000000
XC:            -255.357984
Entropy (-ST):   -1.055322
Local:          +21.859328
--------------------------
Free energy:   -537.813708
Extrapolated:  -537.286047

Fermi level: -2.63349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77290    0.40062
  0   592     -2.68469    0.31263
  0   593     -2.64078    0.25911
  0   594     -2.58830    0.19445

  1   591     -2.76563    0.39471
  1   592     -2.71109    0.34241
  1   593     -2.69424    0.32368
  1   594     -2.63581    0.25290


No gap

Forces in eV/Ang:
  0 Cu   -0.00049   -0.00004    0.03898
  1 Cu   -0.00469   -0.00050    0.05055
  2 Cu    0.00162   -0.00818    0.04332
  3 Cu    0.00748   -0.00144    0.02907
  4 Cu   -0.01547   -0.02299   -0.11478
  5 Cu   -0.00541    0.02898    0.04207
  6 Cu    0.02630   -0.00771   -0.01821
  7 Cu   -0.01063    0.00437   -0.07262
  8 Cu    0.00003   -0.00012    0.00004
  9 Cu   -0.00170    0.00008   -0.00405
 10 Cu    0.00029    0.00017   -0.00399
 11 Cu    0.00060   -0.00162   -0.00723
 12 Cu    0.00156   -0.00644   -0.00116
 13 Cu   -0.00093    0.00159   -0.00073
 14 Cu    0.00054   -0.00251    0.00159
 15 Cu   -0.00076   -0.00069    0.00042
 16 Cu   -0.00041    0.00538    0.05008
 17 Cu    0.00863    0.00014    0.03794
 18 Cu    0.00798    0.00186    0.03835
 19 Cu   -0.00480   -0.00364    0.03620
 20 Cu   -0.01672   -0.04258   -0.04581
 21 Cu   -0.00359    0.02098   -0.09790
 22 Cu   -0.00993   -0.00452   -0.04238
 23 Cu    0.00094    0.00161   -0.00721
 24 Cu   -0.00027    0.00069   -0.00390
 25 Cu    0.00297   -0.00302   -0.00737
 26 Cu    0.00355    0.00336   -0.00562
 27 Cu    0.00313   -0.00075    0.00393
 28 Cu    0.00024    0.00434    0.00199
 29 Cu    0.00235   -0.00180    0.00896
 30 Cu    0.00581    0.00206    0.04763
 31 Cu    0.00344   -0.00450    0.05136
 32 Cu    0.00754    0.01778   -0.08787
 33 Cu   -0.00177   -0.02047   -0.08977
 34 Cu   -0.00058    0.00251   -0.00335
 35 Cu    0.00111    0.00104   -0.00295
 36 Cu   -0.00141    0.00014    0.00376
 37 Cu   -0.00060    0.00072   -0.00224
 38 Cu   -0.00407    0.00840    0.04237
 39 Cu   -0.00319    0.00627    0.05416
 40 Cu   -0.00746   -0.00173   -0.10797
 41 Cu    0.00821   -0.00810   -0.08278
 42 Cu    0.01053    0.00503   -0.06509
 43 Cu   -0.00128   -0.00109   -0.00244
 44 Cu   -0.00157    0.00093   -0.00340
 45 Cu   -0.00112   -0.00032   -0.00022
 46 Cu    0.00045    0.00004   -0.00295
 47 Cu    0.00250    0.00105   -0.00250
 48 H     0.02361   -0.06664    0.01547
 49 H    -0.00136    0.00067   -0.00223
 50 H    -0.04617   -0.01965    0.02056
 51 H    -0.07230   -0.00041   -0.00597
 52 H    -0.00707    0.00349    0.05444
 53 H     0.03195    0.03451    0.00221
 54 H     0.01244    0.00406    0.04896
 55 H    -0.01640   -0.02037   -0.02274
 56 H    -0.03394    0.02465   -0.02960
 57 H    -0.01732    0.04165   -0.00493
 58 H    -0.00106   -0.00847   -0.00430
 59 H     0.00115   -0.01935   -0.01158
 60 H    -0.01683    0.00255   -0.02619
 61 H    -0.00789    0.01365    0.01703
 62 H    -0.02371   -0.03106   -0.00724
 63 H     0.00827    0.00090   -0.01437
 64 H     0.00967    0.01704   -0.01760
 65 H    -0.00668   -0.01119   -0.01932
 66 O     0.01936    0.07662   -0.06191
 67 O     0.03647    0.00233   -0.07971
 68 O     0.02072    0.02555    0.03351
 69 O     0.07296    0.00491    0.03332
 70 O    -0.01627    0.03243    0.00651
 71 O    -0.02178    0.00362   -0.01899
 72 O    -0.05280   -0.03629   -0.04530
 73 O    -0.00568    0.00363    0.05489
 74 Cu   -0.00042    0.00043    0.04200
 75 Cu   -0.00535   -0.00270    0.04891
 76 Cu   -0.00107   -0.00427    0.04082
 77 Cu    0.00166   -0.00570    0.02528
 78 Cu   -0.04350   -0.00588   -0.08989
 79 Cu   -0.01370    0.03472    0.03034
 80 Cu    0.00483   -0.02371   -0.07548
 81 Cu   -0.01227    0.00387   -0.08993
 82 Cu    0.00166    0.00193    0.00040
 83 Cu    0.00053   -0.00179   -0.00042
 84 Cu   -0.00072   -0.00123    0.00029
 85 Cu    0.00047   -0.00092   -0.00102
 86 Cu    0.00076    0.00088    0.00243
 87 Cu    0.00020    0.00065    0.00209
 88 Cu   -0.00354   -0.00011    0.00109
 89 Cu   -0.00403    0.00090    0.00243
 90 Cu   -0.00045    0.00435    0.05035
 91 Cu    0.01092   -0.00036    0.04040
 92 Cu    0.00518    0.00504    0.03893
 93 Cu   -0.00632   -0.00104    0.03301
 94 Cu   -0.01149   -0.04139   -0.05451
 95 Cu   -0.00172    0.02226   -0.10651
 96 Cu   -0.01722    0.00372   -0.09475
 97 Cu    0.00059    0.00041   -0.00162
 98 Cu   -0.00157   -0.00111    0.00021
 99 Cu   -0.00158    0.00063    0.00051
100 Cu   -0.00054   -0.00015   -0.00049
101 Cu    0.00011   -0.00187    0.00355
102 Cu   -0.00256   -0.00105    0.00206
103 Cu   -0.00069    0.00152    0.00930
104 Cu   -0.00062    0.00137    0.04432
105 Cu    0.00091    0.00029    0.05378
106 Cu    0.00978    0.01658   -0.09274
107 Cu   -0.00452   -0.00504   -0.04241
108 Cu   -0.00086   -0.00179   -0.00100
109 Cu    0.00064    0.00148   -0.00038
110 Cu   -0.00196   -0.00210   -0.00565
111 Cu   -0.00099    0.00216   -0.00065
112 Cu   -0.00392    0.00775    0.04141
113 Cu   -0.00310    0.00486    0.05156
114 Cu   -0.01240   -0.03120   -0.07905
115 Cu    0.00647   -0.00711   -0.09360
116 Cu   -0.00508   -0.00011   -0.03463
117 Cu    0.00234   -0.00241   -0.00276
118 Cu    0.00055   -0.00094    0.00032
119 Cu   -0.00133   -0.00094    0.01292
120 Cu   -0.00157   -0.00035    0.00508
121 Cu    0.00169    0.00305    0.00894
122 H     0.01956   -0.05944    0.02623
123 H    -0.00035    0.00238   -0.00558
124 H     0.03161   -0.00348   -0.02819
125 H     0.01241    0.01392    0.01811
126 H     0.00892    0.05058    0.07103
127 H    -0.01963   -0.03452    0.02195
128 H     0.01217    0.03135    0.01834
129 H    -0.01037    0.01916   -0.00514
130 H    -0.02183    0.01036    0.00239
131 H    -0.01930    0.00262    0.06055
132 H     0.03644    0.01739    0.00504
133 H     0.03088   -0.01372    0.00725
134 H     0.01896   -0.04447    0.04136
135 H     0.00503    0.01166   -0.00348
136 H     0.01424   -0.02370    0.06374
137 H    -0.00472   -0.00855   -0.00188
138 H     0.01001   -0.00903    0.00496
139 O    -0.09433    0.08703    0.01565
140 O    -0.00884    0.00451   -0.07010
141 O     0.00259    0.00851   -0.07241
142 O    -0.00151   -0.06054   -0.00367
143 O     0.01165   -0.04734   -0.01630
144 O    -0.04279    0.00363   -0.00402
145 O     0.03190    0.02111   -0.00922
146 O     0.03595    0.03388   -0.00408

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138615    1.486158   14.204236    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443462    3.693600   14.172299    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742119    1.485310   14.197839    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010345    3.699783   14.172641    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278037    4.446524   16.314284    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994235    2.209920   16.320849    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695880    4.448853   16.243320    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431650    2.208358   16.269965    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727680    5.932128   14.185063    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013804    8.155300   14.180225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291151    5.908932   14.198075    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579560    8.155787   14.169865    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573930    6.661567   16.237026    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288422    8.863404   16.267852    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999771    6.661713   16.277078    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302555    1.475272   14.192692    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588254    3.700175   14.205684    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164465    4.449222   16.229354    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581964    2.207537   16.382995    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157951    5.930205   14.172246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441315    8.151321   14.171279    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717401    8.889415   16.246996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432232    6.673454   16.276666    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145469    8.883743   16.244078    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328590    1.714592   19.826882    ( 0.0000,  0.0000,  0.0000)
  49 H      6.246953    2.976478   17.217873    ( 0.0000,  0.0000,  0.0000)
  50 H      6.811778    2.514406   20.014806    ( 0.0000,  0.0000,  0.0000)
  51 H      3.061492    4.626983   19.737234    ( 0.0000,  0.0000,  0.0000)
  52 H      4.210727    4.634595   18.651234    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718606    3.799036   19.691485    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392554    4.686245   18.564352    ( 0.0000,  0.0000,  0.0000)
  55 H      4.850543    1.615182   20.305007    ( 0.0000,  0.0000,  0.0000)
  56 H      4.831329    3.195356   20.359869    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365526    5.982891   19.682561    ( 0.0000,  0.0000,  0.0000)
  58 H      7.480115    6.946903   18.614837    ( 0.0000,  0.0000,  0.0000)
  59 H      6.760494    6.913114   20.053126    ( 0.0000,  0.0000,  0.0000)
  60 H      3.077672    9.065576   19.682203    ( 0.0000,  0.0000,  0.0000)
  61 H      4.251139    9.071756   18.625580    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812828    8.263067   19.738455    ( 0.0000,  0.0000,  0.0000)
  63 H      1.261165    9.225303   18.591552    ( 0.0000,  0.0000,  0.0000)
  64 H      4.858984    6.057625   20.332896    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856515    7.649424   20.344028    ( 0.0000,  0.0000,  0.0000)
  66 O      7.733531    2.560977   19.566275    ( 0.0000,  0.0000,  0.0000)
  67 O      4.066312    4.657849   19.634873    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323419    0.218199   19.583516    ( 0.0000,  0.0000,  0.0000)
  69 O      5.356190    2.402120   20.669377    ( 0.0000,  0.0000,  0.0000)
  70 O      7.707519    6.954648   19.583737    ( 0.0000,  0.0000,  0.0000)
  71 O      4.084831    9.085436   19.606013    ( 0.0000,  0.0000,  0.0000)
  72 O      1.307716    4.660677   19.559421    ( 0.0000,  0.0000,  0.0000)
  73 O      5.375942    6.852813   20.663322    ( 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     8.847601    1.487811   14.206737    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147375    3.699089   14.190854    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450410    1.486612   14.193620    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721582    3.699377   14.169558    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996838    4.446075   16.314709    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705203    2.207564   16.314460    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422928    4.450868   16.236099    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146645    2.204158   16.268684    ( 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    11.441926    5.933399   14.182281    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726110    8.155545   14.177165    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007100    5.908924   14.196667    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290903    8.155231   14.170386    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291680    6.657766   16.249174    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003564    8.860846   16.271170    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721261    6.662562   16.276956    ( 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    14.011317    1.471993   14.189914    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291268    3.695648   14.181172    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883065    4.454960   16.304490    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290675    2.208226   16.361382    ( 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     8.870345    5.921267   14.189849    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151469    8.153139   14.167871    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435459    8.890183   16.244129    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154137    6.681017   16.267532    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857142    8.884000   16.242429    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219896    1.755364   19.885861    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959115    2.971240   17.206956    ( 0.0000,  0.0000,  0.0000)
 124 H     14.341547    2.489295   20.040286    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628896    4.727935   19.627254    ( 0.0000,  0.0000,  0.0000)
 126 H     11.967363    4.721982   18.644832    ( 0.0000,  0.0000,  0.0000)
 127 H      8.651708    3.854633   19.652743    ( 0.0000,  0.0000,  0.0000)
 128 H     12.403401    1.575432   20.284659    ( 0.0000,  0.0000,  0.0000)
 129 H     12.338765    3.166119   20.318524    ( 0.0000,  0.0000,  0.0000)
 130 H      8.682621    5.509229   19.689724    ( 0.0000,  0.0000,  0.0000)
 131 H     15.025527    6.877556   18.611140    ( 0.0000,  0.0000,  0.0000)
 132 H     13.769271    6.724207   20.304092    ( 0.0000,  0.0000,  0.0000)
 133 H     10.778761    8.956304   19.630207    ( 0.0000,  0.0000,  0.0000)
 134 H     12.020873    8.957219   18.618035    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622887    8.292095   19.695341    ( 0.0000,  0.0000,  0.0000)
 136 H      9.075315    9.349778   18.614859    ( 0.0000,  0.0000,  0.0000)
 137 H     12.281051    5.830057   20.161813    ( 0.0000,  0.0000,  0.0000)
 138 H     12.371474    7.584703   20.250408    ( 0.0000,  0.0000,  0.0000)
 139 O     15.255880    2.554729   19.584993    ( 0.0000,  0.0000,  0.0000)
 140 O     11.725533    4.748365   19.608936    ( 0.0000,  0.0000,  0.0000)
 141 O      9.205620    0.229072   19.580353    ( 0.0000,  0.0000,  0.0000)
 142 O     12.849826    2.383927   20.661171    ( 0.0000,  0.0000,  0.0000)
 143 O     15.212779    6.839367   19.593248    ( 0.0000,  0.0000,  0.0000)
 144 O     11.809775    8.923399   19.595927    ( 0.0000,  0.0000,  0.0000)
 145 O      9.252454    4.689861   19.563514    ( 0.0000,  0.0000,  0.0000)
 146 O     12.793102    6.717064   20.647386    ( 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  00:45:52  -3.55   +inf  -537.331231    3             
iter:   2  00:46:49  -4.22  -3.01  -537.313673    3             
iter:   3  00:47:46  -4.95  -3.12  -537.294151    3             
iter:   4  00:48:43  -4.84  -3.41  -537.289669    3             
iter:   5  00:49:40  -5.18  -3.58  -537.287854    3             
iter:   6  00:50:37  -5.65  -3.70  -537.287320    2             
iter:   7  00:51:34  -5.67  -3.83  -537.286915    2             
iter:   8  00:52:31  -6.12  -4.02  -537.286746    2             
iter:   9  00:53:28  -6.41  -4.17  -537.286570    2             
iter:  10  00:54:25  -6.41  -4.13  -537.286546    2             
iter:  11  00:55:22  -7.31  -4.45  -537.286546    2             
iter:  12  00:56:20  -6.91  -4.51  -537.286653    2             
iter:  13  00:57:17  -6.95  -4.45  -537.286623    2             
iter:  14  00:58:14  -7.21  -4.66  -537.286562    2             
iter:  15  00:59:11  -7.53  -4.86  -537.286545    2             

Converged after 15 iterations.

Dipole moment: (88.594069, -36.830546, -0.733887) |e|*Ang

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

Kinetic:       -1209.195109
Potential:     +906.035677
External:        +0.000000
XC:            -255.465937
Entropy (-ST):   -1.055306
Local:          +21.866477
--------------------------
Free energy:   -537.814199
Extrapolated:  -537.286545

Fermi level: -2.63573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77522    0.40069
  0   592     -2.68688    0.31257
  0   593     -2.64314    0.25926
  0   594     -2.59068    0.19462

  1   591     -2.76767    0.39454
  1   592     -2.71358    0.34267
  1   593     -2.69658    0.32380
  1   594     -2.63792    0.25273


No gap

Forces in eV/Ang:
  0 Cu   -0.00095    0.00032    0.03581
  1 Cu   -0.00503   -0.00053    0.04741
  2 Cu    0.00119   -0.00792    0.04038
  3 Cu    0.00689   -0.00133    0.02580
  4 Cu   -0.01617   -0.02259   -0.12086
  5 Cu   -0.00686    0.02959    0.03791
  6 Cu    0.02801   -0.00769   -0.02240
  7 Cu   -0.00964    0.00456   -0.07710
  8 Cu    0.00065   -0.00079    0.00091
  9 Cu   -0.00131    0.00100   -0.00086
 10 Cu   -0.00036   -0.00003    0.00035
 11 Cu   -0.00043    0.00019   -0.00309
 12 Cu    0.00127   -0.00194   -0.00068
 13 Cu   -0.00317   -0.00341    0.00350
 14 Cu   -0.00095   -0.00361    0.00577
 15 Cu   -0.00222   -0.00062    0.00439
 16 Cu   -0.00054    0.00513    0.04722
 17 Cu    0.00892    0.00046    0.03583
 18 Cu    0.00737    0.00149    0.03504
 19 Cu   -0.00500   -0.00352    0.03309
 20 Cu   -0.01491   -0.04143   -0.04835
 21 Cu   -0.00383    0.02128   -0.10364
 22 Cu   -0.00836   -0.00514   -0.04604
 23 Cu    0.00159    0.00052   -0.00506
 24 Cu   -0.00002   -0.00000   -0.00267
 25 Cu    0.00343   -0.00162   -0.00057
 26 Cu    0.00142    0.00102   -0.00298
 27 Cu    0.00352    0.00058    0.00259
 28 Cu    0.00099    0.00273    0.00596
 29 Cu    0.00291    0.00075    0.00881
 30 Cu    0.00598    0.00234    0.04505
 31 Cu    0.00354   -0.00481    0.04909
 32 Cu    0.00939    0.01789   -0.08987
 33 Cu   -0.00340   -0.02076   -0.09332
 34 Cu   -0.00142    0.00120   -0.00053
 35 Cu   -0.00039    0.00128   -0.00375
 36 Cu   -0.00157    0.00140    0.00455
 37 Cu   -0.00207   -0.00163   -0.00235
 38 Cu   -0.00445    0.00803    0.03929
 39 Cu   -0.00381    0.00622    0.05100
 40 Cu   -0.00883   -0.00172   -0.11225
 41 Cu    0.00791   -0.00708   -0.08725
 42 Cu    0.00926    0.00510   -0.06975
 43 Cu   -0.00060   -0.00064    0.00171
 44 Cu   -0.00170    0.00044   -0.00204
 45 Cu    0.00029   -0.00099    0.00764
 46 Cu    0.00004    0.00184    0.00318
 47 Cu    0.00035    0.00152    0.00151
 48 H    -0.11275    0.16813   -0.05795
 49 H     0.00049    0.00005   -0.00318
 50 H    -0.09714   -0.00031    0.04973
 51 H    -0.01225    0.00417   -0.00090
 52 H     0.00474    0.01021    0.02575
 53 H    -0.03957   -0.05015    0.00846
 54 H     0.00465   -0.00405   -0.02555
 55 H     0.08347    0.09739    0.05348
 56 H     0.03698   -0.02357    0.00493
 57 H     0.00064    0.01167    0.00530
 58 H     0.00562   -0.00558    0.01457
 59 H    -0.00614   -0.00711    0.01848
 60 H    -0.04015   -0.00137    0.00384
 61 H     0.00967    0.00639   -0.00746
 62 H     0.00609    0.01986   -0.00779
 63 H     0.00442    0.00210    0.00685
 64 H     0.01450    0.02006   -0.02100
 65 H     0.00091   -0.01316   -0.01866
 66 O     0.09541    0.04434   -0.10545
 67 O    -0.01254   -0.02397   -0.03080
 68 O    -0.01721   -0.01626   -0.01096
 69 O    -0.18340   -0.07557   -0.07189
 70 O    -0.01999    0.01242   -0.03210
 71 O     0.01571    0.02013   -0.00001
 72 O     0.03233    0.07696    0.01025
 73 O    -0.05402   -0.00255   -0.02426
 74 Cu   -0.00008    0.00060    0.04016
 75 Cu   -0.00494   -0.00301    0.04663
 76 Cu   -0.00085   -0.00416    0.03898
 77 Cu    0.00199   -0.00608    0.02330
 78 Cu   -0.04248   -0.00667   -0.09046
 79 Cu   -0.01330    0.03402    0.03096
 80 Cu    0.00402   -0.02385   -0.07660
 81 Cu   -0.01277    0.00409   -0.09096
 82 Cu    0.00065   -0.00030    0.00322
 83 Cu   -0.00042    0.00160    0.00049
 84 Cu   -0.00017   -0.00416    0.00061
 85 Cu    0.00051   -0.00021   -0.00504
 86 Cu    0.00020    0.00209    0.00410
 87 Cu    0.00221   -0.00132    0.00323
 88 Cu   -0.00069   -0.00041    0.00419
 89 Cu   -0.00428   -0.00189   -0.00315
 90 Cu    0.00003    0.00420    0.04789
 91 Cu    0.01080   -0.00039    0.03788
 92 Cu    0.00553    0.00492    0.03711
 93 Cu   -0.00591   -0.00084    0.03111
 94 Cu   -0.01252   -0.04115   -0.05720
 95 Cu   -0.00203    0.02141   -0.10790
 96 Cu   -0.01818    0.00311   -0.09877
 97 Cu    0.00190    0.00130    0.00163
 98 Cu   -0.00003   -0.00129    0.00290
 99 Cu   -0.00133    0.00286    0.00256
100 Cu   -0.00018    0.00069    0.00353
101 Cu   -0.00019    0.00093    0.00712
102 Cu   -0.00131   -0.00230    0.00521
103 Cu   -0.00121    0.00273    0.01157
104 Cu   -0.00048    0.00151    0.04195
105 Cu    0.00104    0.00027    0.05104
106 Cu    0.00887    0.01666   -0.09515
107 Cu   -0.00337   -0.00555   -0.04327
108 Cu   -0.00086   -0.00226   -0.00080
109 Cu    0.00156    0.00198    0.00066
110 Cu   -0.00367   -0.00064   -0.00237
111 Cu    0.00084    0.00043    0.00120
112 Cu   -0.00368    0.00761    0.03954
113 Cu   -0.00283    0.00510    0.04982
114 Cu   -0.01066   -0.03048   -0.08037
115 Cu    0.00515   -0.00677   -0.09424
116 Cu   -0.00402   -0.00130   -0.03781
117 Cu   -0.00006    0.00049    0.00262
118 Cu    0.00274   -0.00192    0.00143
119 Cu   -0.00118   -0.00235    0.01330
120 Cu   -0.00236    0.00507    0.00160
121 Cu    0.00030    0.00038    0.00271
122 H     0.02607   -0.04992    0.01787
123 H     0.00169    0.00107   -0.00092
124 H    -0.11676    0.00533    0.05215
125 H    -0.08216    0.03171    0.00283
126 H     0.01078    0.02688   -0.06596
127 H    -0.02657    0.00274    0.01461
128 H    -0.04247   -0.04135   -0.01637
129 H    -0.03894    0.04506   -0.02435
130 H    -0.02728    0.01179    0.00555
131 H    -0.02931    0.00410   -0.01221
132 H    -0.06171    0.01311    0.03541
133 H    -0.05698   -0.01162    0.01582
134 H    -0.01936   -0.04204    0.14492
135 H     0.00150    0.00029    0.00611
136 H     0.00867   -0.00344    0.01679
137 H     0.03327    0.05714    0.06271
138 H     0.03864   -0.07068    0.04351
139 O     0.23461   -0.17898   -0.00158
140 O     0.08521    0.03597    0.04856
141 O    -0.00948   -0.00661   -0.04368
142 O     0.07971   -0.02192    0.06162
143 O     0.03116   -0.01235    0.01763
144 O     0.09100    0.00812   -0.14887
145 O     0.03923   -0.02785   -0.01583
146 O     0.03158    0.01020   -0.17489

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     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138874    1.486135   14.204441    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443598    3.693652   14.172824    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741994    1.485187   14.198590    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010130    3.699779   14.173302    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277910    4.446794   16.314874    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994163    2.209507   16.321670    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695790    4.448756   16.244512    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431530    2.208412   16.270599    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727684    5.931974   14.185738    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013610    8.155220   14.180678    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290878    5.908988   14.198826    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579059    8.155554   14.170056    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573788    6.661614   16.237675    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288413    8.863117   16.268861    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999664    6.661925   16.278289    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302208    1.475057   14.193141    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587860    3.700194   14.205789    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164388    4.449389   16.229692    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581907    2.207206   16.382730    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158270    5.930326   14.172762    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441481    8.151227   14.171775    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717493    8.889284   16.248324    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432243    6.673608   16.278314    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145447    8.883730   16.244598    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332390    1.716022   19.827686    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247607    2.976373   17.217767    ( 0.0000,  0.0000,  0.0000)
  50 H      6.811033    2.514086   20.016094    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062804    4.627108   19.738063    ( 0.0000,  0.0000,  0.0000)
  52 H      4.211990    4.635612   18.651843    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718747    3.797554   19.691274    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390498    4.686770   18.562909    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848606    1.614165   20.305599    ( 0.0000,  0.0000,  0.0000)
  56 H      4.830565    3.194236   20.360636    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365931    5.983086   19.682648    ( 0.0000,  0.0000,  0.0000)
  58 H      7.477559    6.947110   18.616087    ( 0.0000,  0.0000,  0.0000)
  59 H      6.759076    6.912817   20.055092    ( 0.0000,  0.0000,  0.0000)
  60 H      3.079065    9.064112   19.684787    ( 0.0000,  0.0000,  0.0000)
  61 H      4.251799    9.066200   18.625483    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813878    8.263663   19.738480    ( 0.0000,  0.0000,  0.0000)
  63 H      1.260210    9.224876   18.590453    ( 0.0000,  0.0000,  0.0000)
  64 H      4.856701    6.055730   20.325799    ( 0.0000,  0.0000,  0.0000)
  65 H      4.854758    7.648838   20.338611    ( 0.0000,  0.0000,  0.0000)
  66 O      7.732422    2.559394   19.565033    ( 0.0000,  0.0000,  0.0000)
  67 O      4.067078    4.655795   19.635840    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324709    0.217391   19.581910    ( 0.0000,  0.0000,  0.0000)
  69 O      5.351221    2.399921   20.670633    ( 0.0000,  0.0000,  0.0000)
  70 O      7.706413    6.953068   19.584403    ( 0.0000,  0.0000,  0.0000)
  71 O      4.086381    9.085158   19.606271    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308547    4.661931   19.559162    ( 0.0000,  0.0000,  0.0000)
  73 O      5.373142    6.851107   20.656934    ( 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     8.847328    1.487704   14.206617    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147001    3.699439   14.190903    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450530    1.486590   14.193439    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721661    3.699440   14.169312    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996851    4.445728   16.315069    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705444    2.207407   16.314847    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422921    4.450565   16.235947    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146671    2.203887   16.268156    ( 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    11.442050    5.933469   14.182522    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726500    8.155494   14.177352    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007296    5.908981   14.197017    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291161    8.155349   14.170731    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291711    6.657824   16.249549    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003686    8.860722   16.271710    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721144    6.662430   16.277246    ( 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    14.011502    1.472046   14.190024    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291498    3.695718   14.181333    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882883    4.454892   16.305152    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291018    2.208120   16.361659    ( 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     8.869888    5.921445   14.190419    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151576    8.153055   14.167556    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435354    8.890089   16.243646    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153987    6.681295   16.267192    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856967    8.883789   16.241687    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220018    1.754926   19.885340    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959719    2.970667   17.207909    ( 0.0000,  0.0000,  0.0000)
 124 H     14.344462    2.489778   20.041960    ( 0.0000,  0.0000,  0.0000)
 125 H     10.626385    4.726406   19.625839    ( 0.0000,  0.0000,  0.0000)
 126 H     11.962153    4.711919   18.640165    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648625    3.854794   19.650408    ( 0.0000,  0.0000,  0.0000)
 128 H     12.405335    1.574150   20.283685    ( 0.0000,  0.0000,  0.0000)
 129 H     12.340591    3.165446   20.317250    ( 0.0000,  0.0000,  0.0000)
 130 H      8.681977    5.508602   19.688629    ( 0.0000,  0.0000,  0.0000)
 131 H     15.030248    6.877742   18.606919    ( 0.0000,  0.0000,  0.0000)
 132 H     13.766067    6.724412   20.298001    ( 0.0000,  0.0000,  0.0000)
 133 H     10.776812    8.957590   19.630125    ( 0.0000,  0.0000,  0.0000)
 134 H     12.015220    8.963219   18.614463    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622154    8.289647   19.695345    ( 0.0000,  0.0000,  0.0000)
 136 H      9.072503    9.348952   18.613789    ( 0.0000,  0.0000,  0.0000)
 137 H     12.281754    5.832597   20.159361    ( 0.0000,  0.0000,  0.0000)
 138 H     12.369454    7.584392   20.244215    ( 0.0000,  0.0000,  0.0000)
 139 O     15.261377    2.552920   19.585277    ( 0.0000,  0.0000,  0.0000)
 140 O     11.725125    4.745515   19.606771    ( 0.0000,  0.0000,  0.0000)
 141 O      9.204257    0.227406   19.579520    ( 0.0000,  0.0000,  0.0000)
 142 O     12.852603    2.383339   20.660986    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213059    6.840083   19.590829    ( 0.0000,  0.0000,  0.0000)
 144 O     11.809346    8.924893   19.592042    ( 0.0000,  0.0000,  0.0000)
 145 O      9.251081    4.688482   19.562555    ( 0.0000,  0.0000,  0.0000)
 146 O     12.790995    6.717662   20.640911    ( 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  01:00:46  -4.21   +inf  -537.297927    3             
iter:   2  01:01:43  -4.93  -3.35  -537.293207    3             
iter:   3  01:02:40  -5.62  -3.47  -537.290305    3             
iter:   4  01:03:38  -5.54  -3.72  -537.289192    3             
iter:   5  01:04:35  -5.82  -3.90  -537.288508    2             
iter:   6  01:05:32  -6.33  -4.00  -537.288373    2             
iter:   7  01:06:29  -6.43  -4.13  -537.288374    2             
iter:   8  01:07:26  -6.60  -4.36  -537.288443    2             
iter:   9  01:08:23  -7.05  -4.48  -537.288445    2             
iter:  10  01:09:20  -7.04  -4.42  -537.288341    2             
iter:  11  01:10:17  -7.78  -4.78  -537.288329    2             

Converged after 11 iterations.

Dipole moment: (88.399059, -37.061396, -0.731734) |e|*Ang

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

Kinetic:       -1209.428680
Potential:     +906.246652
External:        +0.000000
XC:            -255.423768
Entropy (-ST):   -1.055284
Local:          +21.845108
--------------------------
Free energy:   -537.815971
Extrapolated:  -537.288329

Fermi level: -2.63488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77435    0.40068
  0   592     -2.68604    0.31259
  0   593     -2.64223    0.25919
  0   594     -2.58976    0.19454

  1   591     -2.76691    0.39462
  1   592     -2.71264    0.34259
  1   593     -2.69566    0.32373
  1   594     -2.63713    0.25281


No gap

Forces in eV/Ang:
  0 Cu   -0.00077    0.00020    0.03679
  1 Cu   -0.00463   -0.00059    0.04831
  2 Cu    0.00089   -0.00807    0.04075
  3 Cu    0.00687   -0.00146    0.02659
  4 Cu   -0.01568   -0.02281   -0.11684
  5 Cu   -0.00600    0.02924    0.04052
  6 Cu    0.02699   -0.00775   -0.01960
  7 Cu   -0.01014    0.00458   -0.07400
  8 Cu    0.00079   -0.00020    0.00027
  9 Cu   -0.00099    0.00099   -0.00229
 10 Cu    0.00043    0.00038   -0.00240
 11 Cu   -0.00008   -0.00059   -0.00511
 12 Cu    0.00109   -0.00395   -0.00043
 13 Cu   -0.00212   -0.00083    0.00215
 14 Cu    0.00041   -0.00263    0.00388
 15 Cu   -0.00149   -0.00099    0.00317
 16 Cu   -0.00000    0.00520    0.04781
 17 Cu    0.00939    0.00041    0.03577
 18 Cu    0.00760    0.00165    0.03606
 19 Cu   -0.00466   -0.00350    0.03397
 20 Cu   -0.01583   -0.04199   -0.04647
 21 Cu   -0.00380    0.02109   -0.09971
 22 Cu   -0.00907   -0.00482   -0.04387
 23 Cu    0.00125    0.00090   -0.00598
 24 Cu   -0.00043    0.00030   -0.00369
 25 Cu    0.00286   -0.00264   -0.00415
 26 Cu    0.00198    0.00220   -0.00464
 27 Cu    0.00319   -0.00061    0.00459
 28 Cu    0.00029    0.00353    0.00435
 29 Cu    0.00224   -0.00086    0.00731
 30 Cu    0.00639    0.00227    0.04541
 31 Cu    0.00402   -0.00478    0.04896
 32 Cu    0.00827    0.01785   -0.08869
 33 Cu   -0.00240   -0.02055   -0.09112
 34 Cu   -0.00142    0.00226   -0.00229
 35 Cu    0.00016    0.00128   -0.00317
 36 Cu   -0.00118    0.00093    0.00457
 37 Cu   -0.00094   -0.00014   -0.00212
 38 Cu   -0.00473    0.00821    0.03975
 39 Cu   -0.00387    0.00633    0.05184
 40 Cu   -0.00806   -0.00184   -0.10965
 41 Cu    0.00798   -0.00759   -0.08398
 42 Cu    0.00989    0.00518   -0.06659
 43 Cu   -0.00044   -0.00110    0.00017
 44 Cu   -0.00106    0.00010   -0.00303
 45 Cu   -0.00061   -0.00074    0.00426
 46 Cu    0.00070    0.00121   -0.00057
 47 Cu    0.00107    0.00114    0.00002
 48 H    -0.04710    0.05943   -0.02385
 49 H    -0.00029    0.00032   -0.00325
 50 H    -0.07510   -0.00922    0.03774
 51 H    -0.03955    0.00177   -0.00379
 52 H    -0.00057    0.00757    0.03929
 53 H    -0.00564   -0.00909    0.00395
 54 H     0.00589   -0.00063    0.00902
 55 H     0.03665    0.04047    0.01800
 56 H     0.00455   -0.00066   -0.01074
 57 H    -0.00847    0.02572   -0.00022
 58 H     0.00102   -0.00675    0.00591
 59 H    -0.00280   -0.01301    0.00652
 60 H    -0.02826    0.00049   -0.00935
 61 H     0.00174    0.00596    0.00292
 62 H    -0.00706   -0.00340   -0.00771
 63 H     0.00570    0.00152   -0.00407
 64 H     0.01124    0.01768   -0.02313
 65 H    -0.00318   -0.01352   -0.02122
 66 O     0.05517    0.05960   -0.08146
 67 O     0.01149   -0.01515   -0.05628
 68 O     0.00361    0.00736    0.00907
 69 O    -0.04953   -0.03797   -0.02338
 70 O    -0.01914    0.02098   -0.01242
 71 O    -0.00282    0.02447   -0.01323
 72 O    -0.00706    0.01727   -0.01938
 73 O    -0.03504   -0.00165    0.02769
 74 Cu   -0.00023    0.00049    0.03903
 75 Cu   -0.00537   -0.00306    0.04574
 76 Cu   -0.00050   -0.00423    0.03833
 77 Cu    0.00206   -0.00603    0.02243
 78 Cu   -0.04313   -0.00616   -0.09045
 79 Cu   -0.01371    0.03435    0.03012
 80 Cu    0.00459   -0.02377   -0.07619
 81 Cu   -0.01238    0.00383   -0.09106
 82 Cu    0.00094    0.00128    0.00221
 83 Cu   -0.00002    0.00003    0.00109
 84 Cu   -0.00058   -0.00208    0.00153
 85 Cu    0.00030   -0.00045   -0.00163
 86 Cu   -0.00009    0.00147    0.00340
 87 Cu    0.00108   -0.00069    0.00303
 88 Cu   -0.00202   -0.00019    0.00207
 89 Cu   -0.00378   -0.00050    0.00046
 90 Cu   -0.00055    0.00431    0.04737
 91 Cu    0.01036   -0.00026    0.03785
 92 Cu    0.00532    0.00502    0.03608
 93 Cu   -0.00633   -0.00074    0.03021
 94 Cu   -0.01180   -0.04131   -0.05629
 95 Cu   -0.00191    0.02199   -0.10749
 96 Cu   -0.01745    0.00366   -0.09650
 97 Cu    0.00111    0.00020    0.00095
 98 Cu   -0.00062   -0.00137    0.00244
 99 Cu   -0.00132    0.00140    0.00249
100 Cu   -0.00002   -0.00010    0.00162
101 Cu   -0.00057    0.00015    0.00456
102 Cu   -0.00242   -0.00166    0.00639
103 Cu   -0.00095    0.00257    0.01180
104 Cu   -0.00095    0.00140    0.04141
105 Cu    0.00052    0.00013    0.05089
106 Cu    0.00946    0.01642   -0.09409
107 Cu   -0.00409   -0.00516   -0.04279
108 Cu   -0.00108   -0.00168   -0.00034
109 Cu    0.00122    0.00221    0.00082
110 Cu   -0.00281   -0.00178   -0.00380
111 Cu   -0.00051    0.00047    0.00092
112 Cu   -0.00336    0.00769    0.03901
113 Cu   -0.00271    0.00513    0.04899
114 Cu   -0.01160   -0.03106   -0.07998
115 Cu    0.00570   -0.00713   -0.09462
116 Cu   -0.00475   -0.00060   -0.03650
117 Cu    0.00103   -0.00157    0.00008
118 Cu    0.00137   -0.00164    0.00121
119 Cu   -0.00057   -0.00157    0.01244
120 Cu   -0.00146    0.00229    0.00468
121 Cu    0.00169    0.00228    0.00702
122 H     0.02371   -0.05503    0.02155
123 H     0.00058    0.00137   -0.00273
124 H    -0.04242    0.00257    0.01381
125 H    -0.04109    0.02287    0.00900
126 H     0.00547    0.02913   -0.00611
127 H    -0.02496   -0.01492    0.01687
128 H    -0.01595   -0.00714   -0.00033
129 H    -0.02461    0.03140   -0.01609
130 H    -0.02459    0.01046    0.00369
131 H    -0.02022    0.00323    0.01910
132 H    -0.01830    0.01532    0.01807
133 H    -0.01646   -0.01144    0.01182
134 H    -0.00525   -0.03769    0.09280
135 H     0.00309    0.00407    0.00138
136 H     0.00890   -0.01368    0.03860
137 H     0.01581    0.02732    0.03167
138 H     0.02430   -0.04141    0.02288
139 O     0.06625   -0.05589    0.00110
140 O     0.04285    0.03803   -0.01019
141 O    -0.00558    0.00004   -0.05808
142 O     0.03446   -0.04250    0.03219
143 O     0.01595   -0.02923   -0.00150
144 O     0.02911   -0.00040   -0.07809
145 O     0.03748   -0.00618   -0.00582
146 O     0.03468    0.02696   -0.07081

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138351    1.486136   14.204143    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443095    3.693584   14.171454    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742215    1.485423   14.196690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010502    3.699554   14.171384    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278219    4.445391   16.313818    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994177    2.210164   16.320116    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695828    4.448537   16.242045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431562    2.208084   16.269555    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727630    5.932354   14.183808    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013832    8.155172   14.179406    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291496    5.908405   14.196909    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580183    8.156052   14.169056    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574177    6.661124   16.236859    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288242    8.863758   16.266988    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999835    6.660969   16.276951    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302685    1.475590   14.191795    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588752    3.700308   14.205603    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164320    4.449079   16.229499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582060    2.207425   16.382470    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157496    5.929974   14.171738    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440844    8.151320   14.170403    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716856    8.889311   16.245398    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432077    6.673239   16.275044    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145443    8.883748   16.243590    ( 0.0000,  0.0000,  0.0000)
  48 H      0.322144    1.719490   19.822650    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247023    2.975862   17.217603    ( 0.0000,  0.0000,  0.0000)
  50 H      6.802141    2.508323   20.019211    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056720    4.623301   19.732205    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205363    4.634520   18.643668    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717899    3.800566   19.692630    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394231    4.686158   18.566302    ( 0.0000,  0.0000,  0.0000)
  55 H      4.851184    1.617841   20.303521    ( 0.0000,  0.0000,  0.0000)
  56 H      4.829029    3.192450   20.353886    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364922    5.986085   19.681602    ( 0.0000,  0.0000,  0.0000)
  58 H      7.482837    6.944623   18.611217    ( 0.0000,  0.0000,  0.0000)
  59 H      6.750287    6.911016   20.047495    ( 0.0000,  0.0000,  0.0000)
  60 H      3.072249    9.064532   19.675404    ( 0.0000,  0.0000,  0.0000)
  61 H      4.247019    9.075938   18.619126    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812740    8.264417   19.734723    ( 0.0000,  0.0000,  0.0000)
  63 H      1.268091    9.227268   18.592590    ( 0.0000,  0.0000,  0.0000)
  64 H      4.855336    6.058602   20.324690    ( 0.0000,  0.0000,  0.0000)
  65 H      4.851239    7.647383   20.331726    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731963    2.562210   19.563730    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060323    4.652669   19.626901    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321985    0.218451   19.585124    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347715    2.399531   20.665991    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699288    6.958879   19.582306    ( 0.0000,  0.0000,  0.0000)
  71 O      4.082750    9.083486   19.599119    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305676    4.662324   19.558054    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367451    6.852773   20.664326    ( 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     8.848003    1.487996   14.206718    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147547    3.698689   14.191199    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450283    1.486478   14.193948    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721482    3.699218   14.169842    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996813    4.446455   16.314807    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705081    2.207541   16.314450    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422656    4.451027   16.236342    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146293    2.204190   16.269148    ( 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    11.441824    5.933260   14.182046    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725634    8.155432   14.177102    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006737    5.908887   14.196546    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290572    8.155041   14.170171    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291438    6.657575   16.249254    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003066    8.860675   16.271251    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721259    6.662801   16.277777    ( 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    14.011081    1.471736   14.189865    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291109    3.695776   14.181134    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882923    4.454653   16.304980    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290264    2.208342   16.361388    ( 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     8.870876    5.920564   14.189516    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151474    8.152913   14.168170    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435512    8.889943   16.245811    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154112    6.680666   16.268497    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857522    8.884145   16.243397    ( 0.0000,  0.0000,  0.0000)
 122 H      8.216693    1.748730   19.885775    ( 0.0000,  0.0000,  0.0000)
 123 H     13.958520    2.971799   17.205912    ( 0.0000,  0.0000,  0.0000)
 124 H     14.336855    2.488288   20.039234    ( 0.0000,  0.0000,  0.0000)
 125 H     10.631692    4.729425   19.631319    ( 0.0000,  0.0000,  0.0000)
 126 H     11.971931    4.736409   18.648288    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648490    3.851622   19.656315    ( 0.0000,  0.0000,  0.0000)
 128 H     12.401998    1.573408   20.284946    ( 0.0000,  0.0000,  0.0000)
 129 H     12.337230    3.165855   20.317166    ( 0.0000,  0.0000,  0.0000)
 130 H      8.675731    5.505981   19.692392    ( 0.0000,  0.0000,  0.0000)
 131 H     15.017449    6.880078   18.616903    ( 0.0000,  0.0000,  0.0000)
 132 H     13.776100    6.728498   20.313376    ( 0.0000,  0.0000,  0.0000)
 133 H     10.780243    8.950467   19.631088    ( 0.0000,  0.0000,  0.0000)
 134 H     12.027922    8.942368   18.628774    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622401    8.294583   19.696504    ( 0.0000,  0.0000,  0.0000)
 136 H      9.079254    9.344119   18.614294    ( 0.0000,  0.0000,  0.0000)
 137 H     12.285514    5.834246   20.171625    ( 0.0000,  0.0000,  0.0000)
 138 H     12.376408    7.585630   20.260377    ( 0.0000,  0.0000,  0.0000)
 139 O     15.258722    2.551388   19.585563    ( 0.0000,  0.0000,  0.0000)
 140 O     11.725043    4.753821   19.614829    ( 0.0000,  0.0000,  0.0000)
 141 O      9.205013    0.227144   19.580340    ( 0.0000,  0.0000,  0.0000)
 142 O     12.851119    2.382174   20.662909    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213464    6.838977   19.596857    ( 0.0000,  0.0000,  0.0000)
 144 O     11.810649    8.918028   19.596773    ( 0.0000,  0.0000,  0.0000)
 145 O      9.247773    4.689203   19.563918    ( 0.0000,  0.0000,  0.0000)
 146 O     12.803916    6.722663   20.650934    ( 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  01:11:53  -3.47   +inf  -537.300657    3             
iter:   2  01:12:50  -4.82  -3.29  -537.295907    3             
iter:   3  01:13:47  -5.02  -3.40  -537.290334    3             
iter:   4  01:14:44  -4.82  -3.47  -537.288308    3             
iter:   5  01:15:41  -5.55  -3.56  -537.287030    2             
iter:   6  01:16:38  -5.64  -3.59  -537.286316    2             
iter:   7  01:17:35  -5.72  -3.81  -537.286401    2             
iter:   8  01:18:32  -6.09  -3.93  -537.285960    2             
iter:   9  01:19:29  -6.31  -4.07  -537.285729    2             
iter:  10  01:20:26  -6.43  -4.27  -537.285695    2             
iter:  11  01:21:23  -7.00  -4.39  -537.285673    2             
iter:  12  01:22:20  -7.38  -4.51  -537.285638    2             
iter:  13  01:23:17  -7.10  -4.56  -537.285686    2             
iter:  14  01:24:14  -7.32  -4.65  -537.285660    2             
iter:  15  01:25:11  -8.03  -4.91  -537.285666    2             

Converged after 15 iterations.

Dipole moment: (88.448563, -35.921236, -0.726244) |e|*Ang

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

Kinetic:       -1208.562909
Potential:     +905.615045
External:        +0.000000
XC:            -255.670704
Entropy (-ST):   -1.055267
Local:          +21.860536
--------------------------
Free energy:   -537.813299
Extrapolated:  -537.285666

Fermi level: -2.63273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77206    0.40056
  0   592     -2.68396    0.31267
  0   593     -2.64026    0.25941
  0   594     -2.58775    0.19470

  1   591     -2.76459    0.39447
  1   592     -2.71054    0.34263
  1   593     -2.69358    0.32380
  1   594     -2.63495    0.25278


No gap

Forces in eV/Ang:
  0 Cu   -0.00064    0.00018    0.03557
  1 Cu   -0.00488   -0.00072    0.04663
  2 Cu    0.00147   -0.00795    0.04066
  3 Cu    0.00712   -0.00151    0.02573
  4 Cu   -0.01701   -0.02260   -0.12483
  5 Cu   -0.00767    0.02978    0.03604
  6 Cu    0.02899   -0.00744   -0.02570
  7 Cu   -0.00945    0.00384   -0.08041
  8 Cu    0.00048   -0.00057   -0.00045
  9 Cu   -0.00074    0.00113    0.00251
 10 Cu   -0.00201   -0.00106    0.00411
 11 Cu   -0.00157    0.00251    0.00175
 12 Cu    0.00122    0.00478   -0.00062
 13 Cu   -0.00315   -0.00652    0.00395
 14 Cu   -0.00072   -0.00182    0.00643
 15 Cu   -0.00242    0.00073    0.00479
 16 Cu   -0.00049    0.00534    0.04631
 17 Cu    0.00875    0.00071    0.03515
 18 Cu    0.00770    0.00160    0.03483
 19 Cu   -0.00471   -0.00329    0.03259
 20 Cu   -0.01487   -0.04126   -0.05111
 21 Cu   -0.00398    0.02208   -0.10794
 22 Cu   -0.00792   -0.00502   -0.04899
 23 Cu    0.00250   -0.00037   -0.00029
 24 Cu    0.00125   -0.00073    0.00148
 25 Cu    0.00238    0.00281    0.00749
 26 Cu   -0.00154   -0.00155    0.00434
 27 Cu    0.00133    0.00234   -0.00021
 28 Cu    0.00247   -0.00129    0.00620
 29 Cu    0.00437    0.00296    0.00542
 30 Cu    0.00611    0.00214    0.04440
 31 Cu    0.00353   -0.00505    0.04827
 32 Cu    0.00992    0.01779   -0.09238
 33 Cu   -0.00454   -0.02138   -0.09428
 34 Cu   -0.00098   -0.00162    0.00336
 35 Cu   -0.00193   -0.00020   -0.00280
 36 Cu   -0.00177    0.00172    0.00056
 37 Cu   -0.00102   -0.00250    0.00150
 38 Cu   -0.00426    0.00800    0.03933
 39 Cu   -0.00342    0.00649    0.05089
 40 Cu   -0.00944   -0.00177   -0.11412
 41 Cu    0.00801   -0.00628   -0.09057
 42 Cu    0.00853    0.00539   -0.07242
 43 Cu   -0.00021    0.00017    0.00448
 44 Cu   -0.00069    0.00056   -0.00058
 45 Cu    0.00404   -0.00258    0.00869
 46 Cu    0.00132    0.00152    0.00630
 47 Cu   -0.00131    0.00065    0.00236
 48 H     0.12776   -0.23249    0.07010
 49 H    -0.00006   -0.00036   -0.00267
 50 H     0.16049    0.04928   -0.09835
 51 H    -0.04383    0.00403   -0.00662
 52 H    -0.00707    0.00461    0.00870
 53 H    -0.02796   -0.05193   -0.00639
 54 H     0.00343   -0.00582   -0.14049
 55 H    -0.11156   -0.18441   -0.08059
 56 H    -0.03062    0.05663   -0.03598
 57 H     0.06123   -0.07960    0.01222
 58 H    -0.01386   -0.00147    0.01619
 59 H     0.00485    0.01244    0.01266
 60 H     0.07159   -0.00418    0.01193
 61 H     0.02138    0.00511   -0.04322
 62 H    -0.02844   -0.05129    0.01290
 63 H    -0.00530    0.00198    0.01879
 64 H     0.00859   -0.00066   -0.00113
 65 H     0.01564   -0.01695    0.00668
 66 O    -0.09295   -0.22216    0.14860
 67 O     0.05699    0.00777    0.00986
 68 O     0.04795    0.04387   -0.05306
 69 O     0.13055    0.12170    0.10112
 70 O     0.03219   -0.02731   -0.01843
 71 O    -0.10473    0.03256    0.04672
 72 O     0.03447    0.05201    0.13983
 73 O    -0.05757    0.00075   -0.07541
 74 Cu   -0.00043    0.00050    0.04025
 75 Cu   -0.00502   -0.00305    0.04699
 76 Cu   -0.00118   -0.00433    0.03848
 77 Cu    0.00164   -0.00630    0.02277
 78 Cu   -0.04195   -0.00718   -0.08991
 79 Cu   -0.01294    0.03338    0.03129
 80 Cu    0.00390   -0.02402   -0.07583
 81 Cu   -0.01294    0.00424   -0.09097
 82 Cu   -0.00144   -0.00312    0.00476
 83 Cu    0.00055    0.00320    0.00142
 84 Cu    0.00068   -0.00519    0.00145
 85 Cu    0.00141    0.00036   -0.00579
 86 Cu   -0.00240    0.00321    0.00221
 87 Cu   -0.00064   -0.00013    0.00054
 88 Cu    0.00122   -0.00116    0.00612
 89 Cu   -0.00263   -0.00157   -0.00338
 90 Cu   -0.00010    0.00413    0.04844
 91 Cu    0.01092   -0.00018    0.03815
 92 Cu    0.00535    0.00499    0.03701
 93 Cu   -0.00623   -0.00080    0.03130
 94 Cu   -0.01292   -0.04102   -0.05739
 95 Cu   -0.00176    0.02071   -0.10806
 96 Cu   -0.01878    0.00263   -0.09975
 97 Cu    0.00312    0.00084    0.00507
 98 Cu    0.00106   -0.00097    0.00342
 99 Cu   -0.00071    0.00253    0.00356
100 Cu    0.00061    0.00105    0.00424
101 Cu   -0.00008    0.00089    0.00812
102 Cu    0.00033   -0.00220    0.00672
103 Cu   -0.00283   -0.00054    0.01406
104 Cu   -0.00045    0.00160    0.04229
105 Cu    0.00105    0.00011    0.05157
106 Cu    0.00886    0.01673   -0.09511
107 Cu   -0.00276   -0.00560   -0.04429
108 Cu    0.00047   -0.00083   -0.00117
109 Cu    0.00059    0.00069    0.00140
110 Cu   -0.00285   -0.00029    0.00012
111 Cu    0.00227    0.00031   -0.00022
112 Cu   -0.00392    0.00770    0.03876
113 Cu   -0.00317    0.00523    0.04945
114 Cu   -0.01009   -0.03074   -0.08150
115 Cu    0.00485   -0.00659   -0.09492
116 Cu   -0.00354   -0.00208   -0.03934
117 Cu   -0.00204    0.00460    0.00680
118 Cu    0.00297   -0.00148    0.00248
119 Cu   -0.00416   -0.00121    0.01009
120 Cu   -0.00271    0.00579    0.00163
121 Cu   -0.00232   -0.00182   -0.00168
122 H    -0.06544    0.15915   -0.08057
123 H     0.00300    0.00024    0.00330
124 H     0.04305    0.00541   -0.02030
125 H    -0.11663    0.04869   -0.00367
126 H    -0.03893    0.02515    0.05624
127 H    -0.01637    0.02769    0.00498
128 H     0.00205    0.00784    0.01338
129 H     0.04171   -0.05553    0.03121
130 H    -0.02650    0.02479    0.00763
131 H    -0.02306   -0.00348   -0.02014
132 H     0.08811    0.02160   -0.04114
133 H    -0.06423   -0.00682   -0.00271
134 H     0.03258   -0.02755   -0.18473
135 H    -0.06331   -0.08410    0.01766
136 H     0.00134    0.00792   -0.01832
137 H     0.05538    0.07353    0.06486
138 H     0.03045    0.01664   -0.00549
139 O    -0.19203    0.23407   -0.04369
140 O     0.17906    0.06406   -0.06617
141 O     0.06449    0.06824   -0.01837
142 O    -0.04291    0.02804   -0.03963
143 O    -0.02813    0.09624   -0.00505
144 O     0.03684    0.00537    0.19251
145 O     0.04568   -0.04941   -0.00979
146 O    -0.15790   -0.12344   -0.04283

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138676    1.486135   14.204328    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443408    3.693627   14.172304    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742078    1.485277   14.197869    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010271    3.699694   14.172574    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278027    4.446262   16.314473    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994169    2.209756   16.321080    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695804    4.448673   16.243576    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431542    2.208287   16.270203    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727664    5.932118   14.185005    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013694    8.155202   14.180195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291112    5.908767   14.198099    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579485    8.155743   14.169677    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573936    6.661428   16.237366    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288348    8.863360   16.268151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999729    6.661562   16.277782    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302389    1.475259   14.192630    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588198    3.700237   14.205718    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164362    4.449272   16.229619    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581965    2.207289   16.382632    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157976    5.930192   14.172373    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441239    8.151262   14.171254    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717251    8.889294   16.247214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432180    6.673468   16.277073    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145445    8.883737   16.244215    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328502    1.717338   19.825775    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247385    2.976179   17.217705    ( 0.0000,  0.0000,  0.0000)
  50 H      6.807659    2.511899   20.017277    ( 0.0000,  0.0000,  0.0000)
  51 H      3.060496    4.625663   19.735840    ( 0.0000,  0.0000,  0.0000)
  52 H      4.209476    4.635198   18.648741    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718425    3.798697   19.691788    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391915    4.686538   18.564197    ( 0.0000,  0.0000,  0.0000)
  55 H      4.849584    1.615560   20.304811    ( 0.0000,  0.0000,  0.0000)
  56 H      4.829982    3.193558   20.358075    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365548    5.984224   19.682251    ( 0.0000,  0.0000,  0.0000)
  58 H      7.479562    6.946166   18.614239    ( 0.0000,  0.0000,  0.0000)
  59 H      6.755741    6.912134   20.052209    ( 0.0000,  0.0000,  0.0000)
  60 H      3.076478    9.064272   19.681226    ( 0.0000,  0.0000,  0.0000)
  61 H      4.249985    9.069895   18.623071    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813446    8.263949   19.737054    ( 0.0000,  0.0000,  0.0000)
  63 H      1.263201    9.225784   18.591264    ( 0.0000,  0.0000,  0.0000)
  64 H      4.856183    6.056820   20.325378    ( 0.0000,  0.0000,  0.0000)
  65 H      4.853423    7.648286   20.335999    ( 0.0000,  0.0000,  0.0000)
  66 O      7.732248    2.560463   19.564538    ( 0.0000,  0.0000,  0.0000)
  67 O      4.064515    4.654609   19.632448    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323676    0.217793   19.583130    ( 0.0000,  0.0000,  0.0000)
  69 O      5.349891    2.399773   20.668872    ( 0.0000,  0.0000,  0.0000)
  70 O      7.703709    6.955273   19.583607    ( 0.0000,  0.0000,  0.0000)
  71 O      4.085003    9.084523   19.603557    ( 0.0000,  0.0000,  0.0000)
  72 O      1.307458    4.662080   19.558742    ( 0.0000,  0.0000,  0.0000)
  73 O      5.370982    6.851739   20.659739    ( 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     8.847584    1.487815   14.206655    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147208    3.699155   14.191015    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450436    1.486547   14.193632    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721593    3.699355   14.169513    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996837    4.446004   16.314970    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705306    2.207458   16.314696    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422821    4.450740   16.236097    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146528    2.204002   16.268532    ( 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    11.441964    5.933390   14.182342    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726171    8.155470   14.177257    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007084    5.908946   14.196838    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290938    8.155232   14.170519    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291608    6.657729   16.249437    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003451    8.860704   16.271536    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721188    6.662571   16.277447    ( 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    14.011342    1.471929   14.189964    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291350    3.695740   14.181257    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882898    4.454801   16.305087    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290732    2.208204   16.361556    ( 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     8.870263    5.921111   14.190076    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151538    8.153001   14.167789    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435414    8.890034   16.244468    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154034    6.681056   16.267687    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857178    8.883924   16.242336    ( 0.0000,  0.0000,  0.0000)
 122 H      8.218756    1.752574   19.885505    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959264    2.971096   17.207151    ( 0.0000,  0.0000,  0.0000)
 124 H     14.341576    2.489213   20.040925    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628399    4.727552   19.627918    ( 0.0000,  0.0000,  0.0000)
 126 H     11.965864    4.721212   18.643248    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648574    3.853590   19.652650    ( 0.0000,  0.0000,  0.0000)
 128 H     12.404068    1.573869   20.284163    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339316    3.165602   20.317218    ( 0.0000,  0.0000,  0.0000)
 130 H      8.679607    5.507607   19.690057    ( 0.0000,  0.0000,  0.0000)
 131 H     15.025391    6.878628   18.610708    ( 0.0000,  0.0000,  0.0000)
 132 H     13.769874    6.725963   20.303836    ( 0.0000,  0.0000,  0.0000)
 133 H     10.778114    8.954887   19.630490    ( 0.0000,  0.0000,  0.0000)
 134 H     12.020040    8.955307   18.619894    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622248    8.291520   19.695785    ( 0.0000,  0.0000,  0.0000)
 136 H      9.075065    9.347118   18.613981    ( 0.0000,  0.0000,  0.0000)
 137 H     12.283181    5.833223   20.164015    ( 0.0000,  0.0000,  0.0000)
 138 H     12.372093    7.584862   20.250348    ( 0.0000,  0.0000,  0.0000)
 139 O     15.260370    2.552339   19.585385    ( 0.0000,  0.0000,  0.0000)
 140 O     11.725094    4.748667   19.609828    ( 0.0000,  0.0000,  0.0000)
 141 O      9.204544    0.227307   19.579831    ( 0.0000,  0.0000,  0.0000)
 142 O     12.852040    2.382897   20.661715    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213212    6.839663   19.593116    ( 0.0000,  0.0000,  0.0000)
 144 O     11.809840    8.922288   19.593837    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249826    4.688756   19.563072    ( 0.0000,  0.0000,  0.0000)
 146 O     12.795898    6.719560   20.644714    ( 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  01:26:47  -3.87   +inf  -537.295724    3             
iter:   2  01:27:44  -5.21  -3.49  -537.293745    2             
iter:   3  01:28:41  -5.59  -3.60  -537.292915    3             
iter:   4  01:29:38  -5.14  -3.59  -537.291621    3             
iter:   5  01:30:35  -5.80  -3.70  -537.290888    2             
iter:   6  01:31:32  -6.06  -3.84  -537.290454    2             
iter:   7  01:32:29  -6.09  -4.02  -537.290366    2             
iter:   8  01:33:26  -6.57  -4.15  -537.290258    2             
iter:   9  01:34:23  -6.90  -4.31  -537.290239    2             
iter:  10  01:35:20  -7.01  -4.47  -537.290280    2             
iter:  11  01:36:17  -7.57  -4.65  -537.290271    2             

Converged after 11 iterations.

Dipole moment: (88.421664, -36.638312, -0.730295) |e|*Ang

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

Kinetic:       -1209.359582
Potential:     +906.237053
External:        +0.000000
XC:            -255.489328
Entropy (-ST):   -1.055271
Local:          +21.849223
--------------------------
Free energy:   -537.817906
Extrapolated:  -537.290271

Fermi level: -2.63453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77396    0.40064
  0   592     -2.68569    0.31258
  0   593     -2.64202    0.25936
  0   594     -2.58950    0.19465

  1   591     -2.76648    0.39455
  1   592     -2.71233    0.34263
  1   593     -2.69527    0.32368
  1   594     -2.63675    0.25278


No gap

Forces in eV/Ang:
  0 Cu   -0.00120    0.00024    0.03607
  1 Cu   -0.00539   -0.00049    0.04751
  2 Cu    0.00133   -0.00802    0.04045
  3 Cu    0.00687   -0.00136    0.02591
  4 Cu   -0.01647   -0.02274   -0.12119
  5 Cu   -0.00677    0.02956    0.03748
  6 Cu    0.02750   -0.00755   -0.02264
  7 Cu   -0.01017    0.00441   -0.07743
  8 Cu    0.00101   -0.00020    0.00120
  9 Cu   -0.00083    0.00097    0.00117
 10 Cu   -0.00080    0.00001    0.00133
 11 Cu   -0.00122    0.00045   -0.00189
 12 Cu    0.00169   -0.00098   -0.00023
 13 Cu   -0.00182   -0.00304    0.00224
 14 Cu   -0.00026   -0.00193    0.00547
 15 Cu   -0.00281   -0.00060    0.00184
 16 Cu   -0.00087    0.00515    0.04724
 17 Cu    0.00866    0.00042    0.03569
 18 Cu    0.00719    0.00152    0.03531
 19 Cu   -0.00538   -0.00360    0.03326
 20 Cu   -0.01578   -0.04174   -0.04890
 21 Cu   -0.00412    0.02141   -0.10396
 22 Cu   -0.00888   -0.00500   -0.04640
 23 Cu    0.00151    0.00010   -0.00275
 24 Cu   -0.00007    0.00004   -0.00118
 25 Cu    0.00241   -0.00061    0.00033
 26 Cu    0.00080    0.00089   -0.00110
 27 Cu    0.00240    0.00010    0.00321
 28 Cu    0.00119    0.00167    0.00485
 29 Cu    0.00276    0.00083    0.00801
 30 Cu    0.00566    0.00229    0.04515
 31 Cu    0.00330   -0.00472    0.04892
 32 Cu    0.00877    0.01795   -0.09059
 33 Cu   -0.00316   -0.02087   -0.09373
 34 Cu   -0.00173    0.00060   -0.00007
 35 Cu   -0.00113    0.00075   -0.00386
 36 Cu   -0.00254    0.00176    0.00307
 37 Cu   -0.00073   -0.00066   -0.00046
 38 Cu   -0.00430    0.00804    0.03930
 39 Cu   -0.00386    0.00622    0.05111
 40 Cu   -0.00852   -0.00175   -0.11271
 41 Cu    0.00782   -0.00712   -0.08772
 42 Cu    0.00930    0.00508   -0.07029
 43 Cu   -0.00012   -0.00087    0.00318
 44 Cu   -0.00093    0.00058   -0.00088
 45 Cu    0.00049   -0.00195    0.00704
 46 Cu   -0.00010    0.00201    0.00291
 47 Cu    0.00032    0.00025    0.00087
 48 H     0.01953   -0.04920    0.01296
 49 H    -0.00051    0.00022   -0.00285
 50 H     0.01962    0.01523   -0.01827
 51 H    -0.04026    0.00358   -0.00338
 52 H    -0.00190    0.00568    0.03101
 53 H    -0.01250   -0.02607   -0.00011
 54 H     0.00469   -0.00248   -0.04673
 55 H    -0.02038   -0.04230   -0.01849
 56 H    -0.01062    0.02058   -0.01876
 57 H     0.01742   -0.01497    0.00564
 58 H    -0.00643   -0.00358    0.01032
 59 H     0.00250   -0.00249    0.00932
 60 H     0.01058   -0.00011    0.00120
 61 H     0.01104    0.00470   -0.01197
 62 H    -0.01524   -0.02211    0.00203
 63 H    -0.00123    0.00137    0.00444
 64 H     0.01177    0.01100   -0.01163
 65 H     0.00535   -0.01327   -0.00660
 66 O     0.00735   -0.04193   -0.00840
 67 O     0.02675   -0.00878   -0.03451
 68 O     0.02335    0.01884   -0.01964
 69 O     0.00856    0.01344    0.00954
 70 O     0.00249    0.00071   -0.01952
 71 O    -0.03805    0.02654    0.00671
 72 O     0.00943    0.03133    0.03485
 73 O    -0.04000   -0.00348   -0.02606
 74 Cu    0.00012    0.00052    0.03992
 75 Cu   -0.00464   -0.00289    0.04659
 76 Cu   -0.00091   -0.00416    0.03876
 77 Cu    0.00205   -0.00602    0.02285
 78 Cu   -0.04247   -0.00663   -0.09108
 79 Cu   -0.01326    0.03409    0.03029
 80 Cu    0.00460   -0.02390   -0.07728
 81 Cu   -0.01235    0.00407   -0.09180
 82 Cu   -0.00014   -0.00105    0.00268
 83 Cu   -0.00004    0.00111    0.00006
 84 Cu    0.00003   -0.00415    0.00110
 85 Cu    0.00122   -0.00021   -0.00408
 86 Cu   -0.00101    0.00209    0.00432
 87 Cu   -0.00001    0.00127    0.00346
 88 Cu   -0.00078   -0.00104    0.00502
 89 Cu   -0.00294    0.00013    0.00177
 90 Cu    0.00019    0.00420    0.04791
 91 Cu    0.01107   -0.00033    0.03777
 92 Cu    0.00579    0.00494    0.03679
 93 Cu   -0.00568   -0.00087    0.03080
 94 Cu   -0.01205   -0.04115   -0.05767
 95 Cu   -0.00156    0.02144   -0.10873
 96 Cu   -0.01781    0.00310   -0.09917
 97 Cu    0.00202    0.00136    0.00240
 98 Cu   -0.00002   -0.00111    0.00325
 99 Cu   -0.00085    0.00215    0.00360
100 Cu    0.00026    0.00055    0.00367
101 Cu    0.00032   -0.00009    0.00644
102 Cu   -0.00027   -0.00178    0.00650
103 Cu   -0.00115   -0.00038    0.01301
104 Cu   -0.00012    0.00148    0.04185
105 Cu    0.00127    0.00023    0.05112
106 Cu    0.00938    0.01667   -0.09571
107 Cu   -0.00360   -0.00534   -0.04394
108 Cu   -0.00001   -0.00187   -0.00058
109 Cu    0.00179    0.00151    0.00168
110 Cu   -0.00205   -0.00171   -0.00028
111 Cu    0.00058    0.00080    0.00096
112 Cu   -0.00371    0.00764    0.03927
113 Cu   -0.00269    0.00508    0.04961
114 Cu   -0.01110   -0.03087   -0.08081
115 Cu    0.00565   -0.00684   -0.09511
116 Cu   -0.00419   -0.00125   -0.03805
117 Cu   -0.00029    0.00137    0.00234
118 Cu    0.00208   -0.00150    0.00191
119 Cu   -0.00220   -0.00101    0.01209
120 Cu   -0.00195    0.00230    0.00288
121 Cu   -0.00001    0.00130    0.00454
122 H    -0.00905    0.02949   -0.01790
123 H     0.00170    0.00088   -0.00003
124 H    -0.00972    0.00180    0.00255
125 H    -0.06849    0.03355    0.00413
126 H    -0.01119    0.02428    0.01559
127 H    -0.02068    0.00279    0.01111
128 H    -0.00721   -0.00128    0.00553
129 H     0.00167   -0.00092    0.00365
130 H    -0.02244    0.01658    0.00426
131 H    -0.01905   -0.00034    0.00275
132 H     0.02010    0.01760   -0.00709
133 H    -0.03573   -0.00944    0.00510
134 H     0.00599   -0.02911   -0.01383
135 H    -0.02054   -0.02961    0.00657
136 H     0.00495   -0.00432    0.01766
137 H     0.02805    0.04058    0.04052
138 H     0.02663   -0.01837    0.00844
139 O    -0.02078    0.03458   -0.01779
140 O     0.09089    0.05334   -0.02814
141 O     0.01930    0.02009   -0.04531
142 O     0.00775   -0.01572    0.00677
143 O    -0.00416    0.01585   -0.00546
144 O     0.03805   -0.01259    0.00826
145 O     0.03567   -0.02514   -0.00592
146 O    -0.03517   -0.02420   -0.05657

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O  H    |  
 |    |         H    H  O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138507    1.486116   14.204430    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443007    3.693714   14.171798    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742036    1.485309   14.197094    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010220    3.699462   14.171403    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278323    4.444953   16.314046    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994042    2.209690   16.320673    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695731    4.448265   16.242951    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431262    2.207981   16.269987    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727795    5.932337   14.183948    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013715    8.154931   14.179698    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291538    5.908265   14.197264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580076    8.156070   14.169031    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574280    6.660981   16.237494    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288216    8.863711   16.267898    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000060    6.660809   16.278925    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302240    1.475437   14.191765    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588472    3.700401   14.205036    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163990    4.449311   16.230049    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581944    2.207002   16.381486    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157555    5.929982   14.172291    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440737    8.151292   14.170531    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716761    8.888955   16.246322    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432064    6.673377   16.275989    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145452    8.883687   16.243932    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326124    1.714858   19.823550    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247872    2.975239   17.217350    ( 0.0000,  0.0000,  0.0000)
  50 H      6.802488    2.506251   20.019477    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052259    4.622635   19.729514    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203554    4.637023   18.640891    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717070    3.798217   19.693007    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394225    4.686267   18.560543    ( 0.0000,  0.0000,  0.0000)
  55 H      4.846406    1.612576   20.300017    ( 0.0000,  0.0000,  0.0000)
  56 H      4.824946    3.193262   20.349110    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366931    5.985512   19.681596    ( 0.0000,  0.0000,  0.0000)
  58 H      7.481225    6.942744   18.610324    ( 0.0000,  0.0000,  0.0000)
  59 H      6.744323    6.909865   20.046285    ( 0.0000,  0.0000,  0.0000)
  60 H      3.071985    9.062036   19.673895    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246402    9.072803   18.614461    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812653    8.263713   19.732717    ( 0.0000,  0.0000,  0.0000)
  63 H      1.271813    9.228290   18.591782    ( 0.0000,  0.0000,  0.0000)
  64 H      4.850170    6.056876   20.310465    ( 0.0000,  0.0000,  0.0000)
  65 H      4.846840    7.646384   20.316970    ( 0.0000,  0.0000,  0.0000)
  66 O      7.726828    2.555084   19.564343    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059441    4.647295   19.622387    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324577    0.219021   19.583745    ( 0.0000,  0.0000,  0.0000)
  69 O      5.343574    2.398882   20.667869    ( 0.0000,  0.0000,  0.0000)
  70 O      7.694802    6.958731   19.582639    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079397    9.083381   19.596164    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306655    4.666906   19.562092    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359439    6.851417   20.652841    ( 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     8.847952    1.487841   14.206707    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147396    3.698797   14.191142    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450428    1.486026   14.194112    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721663    3.699174   14.169565    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996647    4.446554   16.315603    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705107    2.207563   16.315150    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422349    4.450715   16.236641    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145981    2.204047   16.269061    ( 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    11.441979    5.933388   14.182385    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725690    8.155249   14.177565    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006656    5.909107   14.197138    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290641    8.155110   14.170715    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291397    6.657504   16.250167    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002928    8.860364   16.272197    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720990    6.662606   16.279440    ( 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    14.011181    1.471517   14.189952    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291346    3.696029   14.181432    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882412    4.454251   16.305255    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290388    2.208428   16.361590    ( 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     8.870716    5.920651   14.189868    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151693    8.152696   14.168347    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435187    8.889670   16.247167    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153714    6.680705   16.268974    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857478    8.884107   16.243561    ( 0.0000,  0.0000,  0.0000)
 122 H      8.214221    1.749000   19.882607    ( 0.0000,  0.0000,  0.0000)
 123 H     13.958954    2.971588   17.206242    ( 0.0000,  0.0000,  0.0000)
 124 H     14.337847    2.487860   20.040028    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628938    4.730602   19.632664    ( 0.0000,  0.0000,  0.0000)
 126 H     11.968915    4.737336   18.648129    ( 0.0000,  0.0000,  0.0000)
 127 H      8.641873    3.849638   19.657126    ( 0.0000,  0.0000,  0.0000)
 128 H     12.403602    1.571912   20.284954    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339776    3.163430   20.315924    ( 0.0000,  0.0000,  0.0000)
 130 H      8.668818    5.503292   19.692353    ( 0.0000,  0.0000,  0.0000)
 131 H     15.015913    6.881646   18.616094    ( 0.0000,  0.0000,  0.0000)
 132 H     13.782063    6.732836   20.311630    ( 0.0000,  0.0000,  0.0000)
 133 H     10.775875    8.948081   19.631092    ( 0.0000,  0.0000,  0.0000)
 134 H     12.028046    8.937722   18.625143    ( 0.0000,  0.0000,  0.0000)
 135 H      8.619841    8.290771   19.697647    ( 0.0000,  0.0000,  0.0000)
 136 H      9.078927    9.339793   18.611388    ( 0.0000,  0.0000,  0.0000)
 137 H     12.291397    5.841450   20.177449    ( 0.0000,  0.0000,  0.0000)
 138 H     12.378512    7.587591   20.259859    ( 0.0000,  0.0000,  0.0000)
 139 O     15.258884    2.554847   19.584390    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728605    4.757107   19.613831    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206064    0.226404   19.578729    ( 0.0000,  0.0000,  0.0000)
 142 O     12.852900    2.379709   20.662479    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213062    6.842621   19.596662    ( 0.0000,  0.0000,  0.0000)
 144 O     11.813799    8.914911   19.599441    ( 0.0000,  0.0000,  0.0000)
 145 O      9.244651    4.686782   19.563206    ( 0.0000,  0.0000,  0.0000)
 146 O     12.803672    6.722492   20.647335    ( 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  01:37:52  -3.63   +inf  -537.303265    3             
iter:   2  01:38:50  -4.74  -3.25  -537.298963    3             
iter:   3  01:39:47  -5.44  -3.36  -537.295545    3             
iter:   4  01:40:44  -5.07  -3.45  -537.292326    3             
iter:   5  01:41:41  -5.40  -3.62  -537.291240    3             
iter:   6  01:42:38  -5.76  -3.73  -537.290876    3             
iter:   7  01:43:35  -6.12  -3.87  -537.290676    2             
iter:   8  01:44:32  -6.08  -4.02  -537.290354    3             
iter:   9  01:45:29  -6.73  -4.25  -537.290341    2             
iter:  10  01:46:26  -6.85  -4.34  -537.290432    2             
iter:  11  01:47:23  -7.36  -4.44  -537.290393    2             
iter:  12  01:48:20  -7.02  -4.52  -537.290443    2             
iter:  13  01:49:17  -8.17  -4.65  -537.290416    2             

Converged after 13 iterations.

Dipole moment: (88.464298, -35.458197, -0.735274) |e|*Ang

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

Kinetic:       -1210.659888
Potential:     +907.194077
External:        +0.000000
XC:            -255.134290
Entropy (-ST):   -1.055239
Local:          +21.837304
--------------------------
Free energy:   -537.818036
Extrapolated:  -537.290416

Fermi level: -2.63597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77519    0.40047
  0   592     -2.68748    0.31299
  0   593     -2.64342    0.25930
  0   594     -2.59088    0.19457

  1   591     -2.76795    0.39457
  1   592     -2.71358    0.34242
  1   593     -2.69671    0.32367
  1   594     -2.63844    0.25308


No gap

Forces in eV/Ang:
  0 Cu   -0.00060    0.00025    0.03752
  1 Cu   -0.00439   -0.00012    0.04872
  2 Cu    0.00129   -0.00841    0.04181
  3 Cu    0.00769   -0.00130    0.02776
  4 Cu   -0.01640   -0.02271   -0.12244
  5 Cu   -0.00726    0.02998    0.03760
  6 Cu    0.02849   -0.00725   -0.02492
  7 Cu   -0.01035    0.00519   -0.07883
  8 Cu    0.00011    0.00034   -0.00094
  9 Cu    0.00031   -0.00004    0.00300
 10 Cu   -0.00188    0.00077    0.00241
 11 Cu   -0.00046    0.00077    0.00257
 12 Cu   -0.00084    0.00343   -0.00166
 13 Cu   -0.00438   -0.00400    0.00060
 14 Cu   -0.00117   -0.00271   -0.00095
 15 Cu   -0.00107    0.00080    0.00243
 16 Cu    0.00010    0.00497    0.04807
 17 Cu    0.00922   -0.00023    0.03573
 18 Cu    0.00825    0.00160    0.03696
 19 Cu   -0.00463   -0.00390    0.03389
 20 Cu   -0.01555   -0.04198   -0.05079
 21 Cu   -0.00352    0.02033   -0.10681
 22 Cu   -0.00801   -0.00651   -0.04871
 23 Cu    0.00112   -0.00224    0.00114
 24 Cu    0.00102    0.00105   -0.00001
 25 Cu    0.00160    0.00091    0.00555
 26 Cu   -0.00076   -0.00049    0.00480
 27 Cu    0.00176    0.00182   -0.00148
 28 Cu    0.00201    0.00037    0.00468
 29 Cu    0.00132    0.00046    0.00167
 30 Cu    0.00631    0.00261    0.04550
 31 Cu    0.00385   -0.00415    0.04967
 32 Cu    0.00930    0.02010   -0.09203
 33 Cu   -0.00332   -0.02133   -0.09237
 34 Cu    0.00073    0.00142    0.00240
 35 Cu   -0.00102   -0.00275   -0.00166
 36 Cu    0.00034    0.00057    0.00374
 37 Cu   -0.00043   -0.00201    0.00076
 38 Cu   -0.00426    0.00852    0.04078
 39 Cu   -0.00352    0.00633    0.05259
 40 Cu   -0.00967   -0.00204   -0.11226
 41 Cu    0.00729   -0.00641   -0.08979
 42 Cu    0.00880    0.00523   -0.07045
 43 Cu   -0.00095    0.00075    0.00342
 44 Cu   -0.00109    0.00066   -0.00135
 45 Cu    0.00152   -0.00012    0.00689
 46 Cu    0.00056    0.00034    0.00588
 47 Cu   -0.00297    0.00089    0.00560
 48 H    -0.03134    0.06538   -0.02372
 49 H    -0.00117    0.00006   -0.00310
 50 H     0.02727    0.01777   -0.02437
 51 H     0.06848    0.00467   -0.02198
 52 H     0.00046   -0.00363   -0.07409
 53 H     0.02305    0.04756    0.00007
 54 H    -0.02384    0.00294    0.21243
 55 H     0.00073    0.00609    0.00676
 56 H     0.02945   -0.04761    0.00376
 57 H     0.00194    0.00755    0.00317
 58 H    -0.01398    0.00186    0.03978
 59 H    -0.00025    0.01611    0.00442
 60 H    -0.03134   -0.00062    0.00819
 61 H    -0.00745    0.01072    0.04066
 62 H     0.00545    0.01378   -0.00105
 63 H    -0.00844    0.00416   -0.00823
 64 H    -0.00464   -0.01837    0.00211
 65 H    -0.00360    0.00282    0.00912
 66 O    -0.03737    0.04387    0.00079
 67 O    -0.06601    0.04774    0.11024
 68 O    -0.02697   -0.02074   -0.00792
 69 O    -0.02578    0.03468   -0.02024
 70 O     0.06154   -0.02428   -0.02685
 71 O     0.04981    0.02691   -0.03412
 72 O    -0.02467   -0.07594   -0.24439
 73 O     0.01268   -0.00451   -0.00729
 74 Cu   -0.00041    0.00013    0.03994
 75 Cu   -0.00570   -0.00290    0.04687
 76 Cu   -0.00069   -0.00396    0.03870
 77 Cu    0.00131   -0.00566    0.02313
 78 Cu   -0.04320   -0.00675   -0.08970
 79 Cu   -0.01324    0.03416    0.03134
 80 Cu    0.00441   -0.02366   -0.07518
 81 Cu   -0.01288    0.00361   -0.09057
 82 Cu   -0.00184   -0.00025    0.00394
 83 Cu    0.00006    0.00190    0.00313
 84 Cu   -0.00084   -0.00290    0.00519
 85 Cu   -0.00047    0.00085   -0.00013
 86 Cu   -0.00342    0.00491    0.00103
 87 Cu   -0.00121   -0.00153   -0.00010
 88 Cu    0.00230    0.00070    0.00716
 89 Cu   -0.00071   -0.00116   -0.00288
 90 Cu   -0.00076    0.00467    0.04883
 91 Cu    0.01050   -0.00032    0.03896
 92 Cu    0.00482    0.00536    0.03702
 93 Cu   -0.00673   -0.00110    0.03133
 94 Cu   -0.01233   -0.04130   -0.05572
 95 Cu   -0.00198    0.02137   -0.10754
 96 Cu   -0.01856    0.00363   -0.09751
 97 Cu    0.00259   -0.00108    0.00825
 98 Cu    0.00098   -0.00092    0.00733
 99 Cu   -0.00013    0.00202    0.00563
100 Cu    0.00005   -0.00023    0.00402
101 Cu   -0.00369    0.00285    0.00946
102 Cu   -0.00028   -0.00317    0.00779
103 Cu   -0.00168    0.00049    0.01328
104 Cu   -0.00107    0.00101    0.04266
105 Cu    0.00068    0.00020    0.05235
106 Cu    0.00993    0.01581   -0.09383
107 Cu   -0.00361   -0.00504   -0.04399
108 Cu    0.00075   -0.00044    0.00185
109 Cu   -0.00000   -0.00008    0.00171
110 Cu    0.00025   -0.00072   -0.00025
111 Cu    0.00132   -0.00139    0.00050
112 Cu   -0.00385    0.00750    0.03968
113 Cu   -0.00272    0.00458    0.04944
114 Cu   -0.00962   -0.03156   -0.08142
115 Cu    0.00547   -0.00738   -0.09464
116 Cu   -0.00391   -0.00265   -0.03866
117 Cu   -0.00038    0.00164    0.00552
118 Cu    0.00275   -0.00013    0.00476
119 Cu   -0.00026   -0.00170    0.00856
120 Cu    0.00250    0.00357    0.00204
121 Cu   -0.00097   -0.00087   -0.00361
122 H     0.02836   -0.03239    0.00625
123 H     0.00169    0.00035    0.00429
124 H     0.03610    0.02275   -0.02203
125 H     0.02910    0.04006   -0.00614
126 H    -0.00755    0.02859   -0.01882
127 H     0.04127    0.05003   -0.00664
128 H    -0.01295   -0.02625   -0.00291
129 H     0.03746   -0.03942    0.02581
130 H     0.03362   -0.01531   -0.00111
131 H    -0.01947   -0.00216    0.00172
132 H    -0.03793   -0.00787   -0.01124
133 H     0.12330   -0.01206    0.00519
134 H    -0.00266   -0.03120    0.02477
135 H     0.01464    0.02537   -0.00167
136 H     0.00738    0.00498    0.00344
137 H     0.01854    0.00997   -0.01333
138 H    -0.01338    0.03588   -0.03114
139 O    -0.00635   -0.07588    0.05555
140 O    -0.05863   -0.01182    0.00897
141 O    -0.01915   -0.04837   -0.01671
142 O    -0.03603    0.06446   -0.02732
143 O     0.04234    0.00030   -0.01726
144 O    -0.16296    0.05600   -0.03473
145 O    -0.04592   -0.03079    0.00575
146 O     0.09912   -0.01067    0.03169

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138592    1.486126   14.204378    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443209    3.693670   14.172053    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742057    1.485293   14.197485    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010246    3.699579   14.171994    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278174    4.445613   16.314262    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994106    2.209724   16.320878    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695768    4.448471   16.243266    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431404    2.208136   16.270096    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727729    5.932227   14.184481    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013704    8.155067   14.179949    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291323    5.908518   14.197685    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579778    8.155905   14.169357    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574106    6.661207   16.237429    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288283    8.863534   16.268025    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999893    6.661189   16.278348    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302315    1.475348   14.192202    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588334    3.700318   14.205380    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164178    4.449291   16.229832    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581954    2.207147   16.382064    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157767    5.930088   14.172333    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440991    8.151277   14.170896    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717008    8.889126   16.246772    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432122    6.673423   16.276536    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145449    8.883712   16.244075    ( 0.0000,  0.0000,  0.0000)
  48 H      0.327324    1.716109   19.824673    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247626    2.975713   17.217529    ( 0.0000,  0.0000,  0.0000)
  50 H      6.805096    2.509100   20.018367    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056414    4.624163   19.732705    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206541    4.636102   18.644851    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717754    3.798459   19.692392    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393059    4.686404   18.562386    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848009    1.614081   20.302435    ( 0.0000,  0.0000,  0.0000)
  56 H      4.827487    3.193411   20.353632    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366233    5.984863   19.681927    ( 0.0000,  0.0000,  0.0000)
  58 H      7.480386    6.944470   18.612299    ( 0.0000,  0.0000,  0.0000)
  59 H      6.750083    6.911009   20.049273    ( 0.0000,  0.0000,  0.0000)
  60 H      3.074252    9.063164   19.677594    ( 0.0000,  0.0000,  0.0000)
  61 H      4.248210    9.071336   18.618804    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813053    8.263832   19.734905    ( 0.0000,  0.0000,  0.0000)
  63 H      1.267468    9.227026   18.591521    ( 0.0000,  0.0000,  0.0000)
  64 H      4.853203    6.056848   20.317988    ( 0.0000,  0.0000,  0.0000)
  65 H      4.850161    7.647343   20.326569    ( 0.0000,  0.0000,  0.0000)
  66 O      7.729562    2.557797   19.564442    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062000    4.650984   19.627462    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324122    0.218401   19.583435    ( 0.0000,  0.0000,  0.0000)
  69 O      5.346760    2.399331   20.668375    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699295    6.956987   19.583128    ( 0.0000,  0.0000,  0.0000)
  71 O      4.082225    9.083957   19.599894    ( 0.0000,  0.0000,  0.0000)
  72 O      1.307060    4.664472   19.560402    ( 0.0000,  0.0000,  0.0000)
  73 O      5.365262    6.851579   20.656321    ( 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     8.847767    1.487828   14.206681    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147301    3.698978   14.191078    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450432    1.486289   14.193870    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721628    3.699266   14.169539    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996743    4.446277   16.315283    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705208    2.207510   16.314921    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422587    4.450728   16.236366    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146257    2.204024   16.268794    ( 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    11.441971    5.933389   14.182363    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725933    8.155361   14.177410    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006872    5.909026   14.196987    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290791    8.155172   14.170616    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291503    6.657618   16.249799    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003192    8.860536   16.271863    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721090    6.662588   16.278435    ( 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    14.011262    1.471725   14.189958    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291348    3.695883   14.181344    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882658    4.454528   16.305170    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290561    2.208315   16.361573    ( 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     8.870487    5.920883   14.189973    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151614    8.152850   14.168066    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435302    8.889853   16.245805    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153875    6.680882   16.268325    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857327    8.884015   16.242943    ( 0.0000,  0.0000,  0.0000)
 122 H      8.216509    1.750803   19.884069    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959110    2.971340   17.206701    ( 0.0000,  0.0000,  0.0000)
 124 H     14.339728    2.488542   20.040481    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628666    4.729063   19.630270    ( 0.0000,  0.0000,  0.0000)
 126 H     11.967376    4.729202   18.645667    ( 0.0000,  0.0000,  0.0000)
 127 H      8.645253    3.851632   19.654868    ( 0.0000,  0.0000,  0.0000)
 128 H     12.403837    1.572899   20.284555    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339544    3.164525   20.316577    ( 0.0000,  0.0000,  0.0000)
 130 H      8.674261    5.505469   19.691195    ( 0.0000,  0.0000,  0.0000)
 131 H     15.020694    6.880124   18.613377    ( 0.0000,  0.0000,  0.0000)
 132 H     13.775914    6.729369   20.307698    ( 0.0000,  0.0000,  0.0000)
 133 H     10.777005    8.951514   19.630789    ( 0.0000,  0.0000,  0.0000)
 134 H     12.024007    8.946593   18.622495    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621055    8.291149   19.696708    ( 0.0000,  0.0000,  0.0000)
 136 H      9.076979    9.343488   18.612696    ( 0.0000,  0.0000,  0.0000)
 137 H     12.287253    5.837300   20.170672    ( 0.0000,  0.0000,  0.0000)
 138 H     12.375274    7.586214   20.255061    ( 0.0000,  0.0000,  0.0000)
 139 O     15.259634    2.553582   19.584892    ( 0.0000,  0.0000,  0.0000)
 140 O     11.726834    4.752850   19.611812    ( 0.0000,  0.0000,  0.0000)
 141 O      9.205297    0.226859   19.579285    ( 0.0000,  0.0000,  0.0000)
 142 O     12.852466    2.381317   20.662094    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213138    6.841129   19.594873    ( 0.0000,  0.0000,  0.0000)
 144 O     11.811802    8.918632   19.596614    ( 0.0000,  0.0000,  0.0000)
 145 O      9.247262    4.687778   19.563138    ( 0.0000,  0.0000,  0.0000)
 146 O     12.799750    6.721013   20.646013    ( 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  01:50:53  -4.26   +inf  -537.296266    3             
iter:   2  01:51:50  -5.36  -3.56  -537.294015    3             
iter:   3  01:52:47  -6.01  -3.63  -537.293418    2             
iter:   4  01:53:44  -5.50  -3.77  -537.292736    3             
iter:   5  01:54:41  -5.87  -3.88  -537.292538    2             
iter:   6  01:55:38  -5.91  -4.00  -537.292041    2             
iter:   7  01:56:35  -6.49  -4.18  -537.292076    2             
iter:   8  01:57:32  -6.56  -4.26  -537.292091    2             
iter:   9  01:58:29  -7.12  -4.52  -537.292020    2             
iter:  10  01:59:26  -7.58  -4.66  -537.292026    2             

Converged after 10 iterations.

Dipole moment: (88.439801, -36.060527, -0.732271) |e|*Ang

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

Kinetic:       -1209.811902
Potential:     +906.498085
External:        +0.000000
XC:            -255.342996
Entropy (-ST):   -1.055262
Local:          +21.892419
--------------------------
Free energy:   -537.819657
Extrapolated:  -537.292026

Fermi level: -2.63453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77383    0.40054
  0   592     -2.68588    0.31282
  0   593     -2.64191    0.25923
  0   594     -2.58946    0.19460

  1   591     -2.76653    0.39459
  1   592     -2.71220    0.34249
  1   593     -2.69536    0.32378
  1   594     -2.63688    0.25295


No gap

Forces in eV/Ang:
  0 Cu   -0.00102    0.00060    0.03754
  1 Cu   -0.00479   -0.00021    0.04860
  2 Cu    0.00111   -0.00815    0.04230
  3 Cu    0.00719   -0.00124    0.02769
  4 Cu   -0.01629   -0.02287   -0.12060
  5 Cu   -0.00699    0.02972    0.03854
  6 Cu    0.02801   -0.00747   -0.02237
  7 Cu   -0.01003    0.00471   -0.07626
  8 Cu    0.00079    0.00010   -0.00007
  9 Cu    0.00006    0.00059    0.00258
 10 Cu   -0.00082    0.00008    0.00166
 11 Cu   -0.00074    0.00084    0.00033
 12 Cu    0.00214    0.00053   -0.00309
 13 Cu   -0.00308   -0.00252    0.00072
 14 Cu   -0.00443   -0.00323    0.00536
 15 Cu   -0.00428    0.00305    0.00407
 16 Cu   -0.00003    0.00476    0.04810
 17 Cu    0.00931   -0.00011    0.03647
 18 Cu    0.00760    0.00131    0.03655
 19 Cu   -0.00492   -0.00381    0.03425
 20 Cu   -0.01555   -0.04173   -0.04758
 21 Cu   -0.00369    0.02097   -0.10352
 22 Cu   -0.00823   -0.00566   -0.04591
 23 Cu    0.00188   -0.00094   -0.00089
 24 Cu    0.00106    0.00025   -0.00036
 25 Cu    0.00225    0.00062    0.00336
 26 Cu   -0.00027   -0.00004    0.00238
 27 Cu    0.00440    0.00059   -0.00094
 28 Cu    0.00349    0.00108    0.00134
 29 Cu    0.00257   -0.00005    0.00393
 30 Cu    0.00619    0.00275    0.04607
 31 Cu    0.00388   -0.00424    0.04984
 32 Cu    0.00912    0.01889   -0.08975
 33 Cu   -0.00344   -0.02113   -0.09222
 34 Cu   -0.00054    0.00044    0.00130
 35 Cu   -0.00107   -0.00063   -0.00201
 36 Cu   -0.00234    0.00040    0.00079
 37 Cu    0.00099   -0.00089    0.00044
 38 Cu   -0.00446    0.00822    0.04112
 39 Cu   -0.00411    0.00623    0.05266
 40 Cu   -0.00943   -0.00177   -0.11155
 41 Cu    0.00780   -0.00669   -0.08700
 42 Cu    0.00899    0.00514   -0.06922
 43 Cu   -0.00015   -0.00016    0.00352
 44 Cu   -0.00038    0.00054   -0.00153
 45 Cu    0.00022   -0.00014    0.00663
 46 Cu   -0.00264   -0.00199    0.00393
 47 Cu   -0.00275    0.00129    0.00261
 48 H    -0.00496    0.00864   -0.00576
 49 H    -0.00074    0.00007   -0.00281
 50 H     0.02402    0.01605   -0.02136
 51 H     0.01557    0.00652   -0.01084
 52 H     0.00225    0.00038   -0.01916
 53 H     0.00538    0.01094    0.00155
 54 H    -0.00758    0.00152    0.08206
 55 H    -0.00709   -0.01697   -0.00456
 56 H     0.01241   -0.01267   -0.00490
 57 H     0.01008   -0.00535    0.00603
 58 H    -0.01173    0.00047    0.02528
 59 H     0.00316    0.00731    0.00613
 60 H    -0.00996   -0.00035    0.00591
 61 H     0.00213    0.00626    0.01652
 62 H    -0.00397   -0.00563    0.00186
 63 H    -0.00609    0.00166   -0.00261
 64 H     0.00643   -0.00232   -0.00078
 65 H     0.00271   -0.00458    0.00692
 66 O    -0.01545   -0.01806   -0.00184
 67 O    -0.01581    0.01928    0.02951
 68 O     0.01079    0.00227   -0.01698
 69 O     0.00163    0.02420   -0.00324
 70 O     0.03591   -0.01505   -0.02771
 71 O    -0.00453    0.02131   -0.01026
 72 O    -0.00108   -0.01294   -0.07852
 73 O    -0.00834   -0.00488   -0.05049
 74 Cu   -0.00013    0.00039    0.04125
 75 Cu   -0.00534   -0.00281    0.04818
 76 Cu   -0.00066   -0.00385    0.03951
 77 Cu    0.00162   -0.00558    0.02408
 78 Cu   -0.04264   -0.00651   -0.08926
 79 Cu   -0.01314    0.03405    0.03196
 80 Cu    0.00401   -0.02378   -0.07554
 81 Cu   -0.01265    0.00370   -0.08986
 82 Cu   -0.00097   -0.00106    0.00378
 83 Cu    0.00003    0.00134    0.00188
 84 Cu   -0.00072   -0.00344    0.00298
 85 Cu    0.00002   -0.00005   -0.00264
 86 Cu   -0.00010    0.00299    0.00553
 87 Cu   -0.00238   -0.00073    0.00308
 88 Cu   -0.00027   -0.00192    0.00736
 89 Cu    0.00010   -0.00077    0.00121
 90 Cu   -0.00035    0.00449    0.04978
 91 Cu    0.01060   -0.00033    0.03970
 92 Cu    0.00513    0.00506    0.03822
 93 Cu   -0.00621   -0.00103    0.03252
 94 Cu   -0.01259   -0.04127   -0.05594
 95 Cu   -0.00193    0.02149   -0.10716
 96 Cu   -0.01874    0.00344   -0.09746
 97 Cu    0.00177   -0.00002    0.00401
 98 Cu    0.00028   -0.00086    0.00387
 99 Cu   -0.00071    0.00203    0.00319
100 Cu    0.00007    0.00029    0.00287
101 Cu   -0.00054   -0.00120    0.00797
102 Cu   -0.00160   -0.00080    0.00920
103 Cu   -0.00210    0.00025    0.01750
104 Cu   -0.00065    0.00121    0.04369
105 Cu    0.00088    0.00026    0.05305
106 Cu    0.00926    0.01601   -0.09392
107 Cu   -0.00328   -0.00522   -0.04313
108 Cu   -0.00010   -0.00105    0.00026
109 Cu    0.00064    0.00061    0.00208
110 Cu    0.00091   -0.00154   -0.00143
111 Cu    0.00155    0.00168    0.00091
112 Cu   -0.00358    0.00732    0.04012
113 Cu   -0.00252    0.00462    0.05049
114 Cu   -0.01018   -0.03121   -0.07952
115 Cu    0.00579   -0.00726   -0.09355
116 Cu   -0.00362   -0.00194   -0.03723
117 Cu   -0.00078    0.00169    0.00450
118 Cu    0.00173   -0.00082    0.00318
119 Cu   -0.00221   -0.00004    0.01002
120 Cu   -0.00039    0.00337    0.00396
121 Cu    0.00239    0.00026    0.00170
122 H     0.00939   -0.00037   -0.00437
123 H     0.00164    0.00061    0.00047
124 H     0.01292    0.01371   -0.01103
125 H    -0.01809    0.03703   -0.00264
126 H    -0.00863    0.02259   -0.00264
127 H     0.01395    0.02940    0.00077
128 H    -0.00936   -0.01293    0.00199
129 H     0.01919   -0.01875    0.01592
130 H     0.00928    0.00226    0.00072
131 H    -0.01804   -0.00075    0.00009
132 H    -0.01032    0.00198   -0.01246
133 H     0.04431   -0.01073    0.00605
134 H     0.00242   -0.02594    0.00341
135 H    -0.00233   -0.00076    0.00166
136 H     0.00367    0.00456    0.01123
137 H     0.02073    0.02433    0.00949
138 H     0.00197    0.00959   -0.01548
139 O    -0.02038   -0.00694    0.00990
140 O     0.02468    0.02874   -0.01310
141 O     0.00706   -0.01333   -0.03065
142 O    -0.01272    0.02234   -0.01246
143 O     0.00741    0.01692   -0.00602
144 O    -0.04206   -0.00084   -0.00039
145 O    -0.00773   -0.02839    0.00182
146 O     0.01312   -0.02632   -0.01116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138701    1.486239   14.204519    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443151    3.693971   14.172350    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741947    1.485262   14.197604    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010013    3.699579   14.171565    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278575    4.444954   16.313608    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993789    2.209560   16.321174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695495    4.448148   16.244367    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430944    2.208427   16.270697    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728276    5.932304   14.184249    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013901    8.154882   14.180189    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291811    5.908458   14.197702    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580078    8.156360   14.169443    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574776    6.661256   16.237446    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288591    8.864091   16.268660    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000672    6.660890   16.280452    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301957    1.475478   14.191894    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588167    3.700420   14.204074    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163827    4.449561   16.230431    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581849    2.207105   16.380889    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157659    5.930118   14.172838    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440899    8.151422   14.170622    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717023    8.888981   16.247778    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432138    6.673321   16.276592    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145419    8.883924   16.244341    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320614    1.716130   19.822488    ( 0.0000,  0.0000,  0.0000)
  49 H      6.248081    2.975324   17.217359    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808456    2.509750   20.017541    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053257    4.626858   19.729996    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206894    4.641921   18.642897    ( 0.0000,  0.0000,  0.0000)
  53 H      0.716721    3.798152   19.693314    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396087    4.685027   18.567236    ( 0.0000,  0.0000,  0.0000)
  55 H      4.851773    1.615162   20.300693    ( 0.0000,  0.0000,  0.0000)
  56 H      4.830254    3.196578   20.350418    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367652    5.984337   19.682346    ( 0.0000,  0.0000,  0.0000)
  58 H      7.483637    6.942087   18.612355    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752795    6.911526   20.047516    ( 0.0000,  0.0000,  0.0000)
  60 H      3.070430    9.064020   19.675295    ( 0.0000,  0.0000,  0.0000)
  61 H      4.249243    9.074505   18.618937    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812279    8.262864   19.733026    ( 0.0000,  0.0000,  0.0000)
  63 H      1.271520    9.228272   18.591472    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854093    6.058708   20.310070    ( 0.0000,  0.0000,  0.0000)
  65 H      4.852984    7.650165   20.318336    ( 0.0000,  0.0000,  0.0000)
  66 O      7.729609    2.555306   19.561953    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059973    4.651183   19.627558    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324927    0.218812   19.583634    ( 0.0000,  0.0000,  0.0000)
  69 O      5.350982    2.402593   20.668029    ( 0.0000,  0.0000,  0.0000)
  70 O      7.703597    6.957261   19.582945    ( 0.0000,  0.0000,  0.0000)
  71 O      4.080161    9.089594   19.597718    ( 0.0000,  0.0000,  0.0000)
  72 O      1.307887    4.666934   19.556188    ( 0.0000,  0.0000,  0.0000)
  73 O      5.365924    6.853765   20.646531    ( 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     8.847855    1.487838   14.207100    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147581    3.698900   14.190868    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450508    1.485602   14.194558    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721827    3.699224   14.169305    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996556    4.447131   16.316398    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704828    2.207645   16.315639    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422062    4.450560   16.237097    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145840    2.204166   16.268988    ( 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    11.442157    5.933510   14.182874    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725652    8.155147   14.178240    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006564    5.909515   14.197685    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290731    8.155227   14.171183    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291451    6.657549   16.251199    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002747    8.860360   16.273299    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720644    6.662690   16.281662    ( 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    14.011233    1.471415   14.190016    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291524    3.696358   14.181757    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882085    4.454075   16.303435    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290522    2.208804   16.361560    ( 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     8.870670    5.921114   14.189981    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151858    8.152802   14.168983    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434852    8.889705   16.248736    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153424    6.681037   16.269511    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857667    8.884441   16.244230    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220715    1.749546   19.883537    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959244    2.971796   17.206018    ( 0.0000,  0.0000,  0.0000)
 124 H     14.333761    2.488894   20.040891    ( 0.0000,  0.0000,  0.0000)
 125 H     10.627714    4.735865   19.631857    ( 0.0000,  0.0000,  0.0000)
 126 H     11.971109    4.743389   18.647205    ( 0.0000,  0.0000,  0.0000)
 127 H      8.644768    3.850416   19.658103    ( 0.0000,  0.0000,  0.0000)
 128 H     12.401437    1.572326   20.285467    ( 0.0000,  0.0000,  0.0000)
 129 H     12.340243    3.163654   20.317021    ( 0.0000,  0.0000,  0.0000)
 130 H      8.671860    5.503776   19.690597    ( 0.0000,  0.0000,  0.0000)
 131 H     15.012464    6.880524   18.617110    ( 0.0000,  0.0000,  0.0000)
 132 H     13.781835    6.732782   20.313992    ( 0.0000,  0.0000,  0.0000)
 133 H     10.779506    8.948533   19.630798    ( 0.0000,  0.0000,  0.0000)
 134 H     12.030314    8.935050   18.626542    ( 0.0000,  0.0000,  0.0000)
 135 H      8.623936    8.291416   19.696948    ( 0.0000,  0.0000,  0.0000)
 136 H      9.080496    9.342702   18.611467    ( 0.0000,  0.0000,  0.0000)
 137 H     12.293239    5.841616   20.179816    ( 0.0000,  0.0000,  0.0000)
 138 H     12.379033    7.587542   20.261258    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254657    2.552849   19.584497    ( 0.0000,  0.0000,  0.0000)
 140 O     11.730710    4.762490   19.612685    ( 0.0000,  0.0000,  0.0000)
 141 O      9.210276    0.226380   19.575523    ( 0.0000,  0.0000,  0.0000)
 142 O     12.849615    2.379465   20.662483    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213716    6.843573   19.597294    ( 0.0000,  0.0000,  0.0000)
 144 O     11.813032    8.915395   19.599311    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248320    4.685252   19.563759    ( 0.0000,  0.0000,  0.0000)
 146 O     12.805146    6.718682   20.651503    ( 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  02:01:02  -3.93   +inf  -537.297343    3             
iter:   2  02:01:59  -5.16  -3.38  -537.294374    3             
iter:   3  02:02:56  -5.62  -3.54  -537.293335    3             
iter:   4  02:03:53  -5.31  -3.56  -537.292246    3             
iter:   5  02:04:50  -5.64  -3.72  -537.291115    3             
iter:   6  02:05:48  -5.96  -3.83  -537.290693    3             
iter:   7  02:06:45  -6.38  -4.00  -537.290634    2             
iter:   8  02:07:42  -6.23  -4.15  -537.290716    2             
iter:   9  02:08:39  -6.92  -4.33  -537.290695    2             
iter:  10  02:09:36  -6.62  -4.36  -537.290588    2             
iter:  11  02:10:33  -7.63  -4.48  -537.290598    2             

Converged after 11 iterations.

Dipole moment: (88.526911, -35.575753, -0.724864) |e|*Ang

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

Kinetic:       -1209.913070
Potential:     +906.608180
External:        +0.000000
XC:            -255.311394
Entropy (-ST):   -1.055314
Local:          +21.853343
--------------------------
Free energy:   -537.818255
Extrapolated:  -537.290598

Fermi level: -2.63180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77091    0.40038
  0   592     -2.68328    0.31297
  0   593     -2.63919    0.25923
  0   594     -2.58663    0.19448

  1   591     -2.76370    0.39451
  1   592     -2.70928    0.34228
  1   593     -2.69282    0.32400
  1   594     -2.63438    0.25322


No gap

Forces in eV/Ang:
  0 Cu   -0.00031    0.00046    0.03697
  1 Cu   -0.00467   -0.00024    0.04789
  2 Cu    0.00190   -0.00805    0.04202
  3 Cu    0.00792   -0.00117    0.02713
  4 Cu   -0.01716   -0.02322   -0.12171
  5 Cu   -0.00685    0.03004    0.03767
  6 Cu    0.02721   -0.00814   -0.02644
  7 Cu   -0.01061    0.00399   -0.07756
  8 Cu   -0.00086   -0.00017   -0.00122
  9 Cu    0.00179   -0.00008    0.00260
 10 Cu   -0.00087   -0.00111    0.00459
 11 Cu   -0.00106    0.00198    0.00557
 12 Cu   -0.00364    0.00593    0.00122
 13 Cu   -0.00282   -0.00292    0.00036
 14 Cu    0.00106    0.00165    0.00083
 15 Cu   -0.00008    0.00110    0.00168
 16 Cu   -0.00050    0.00483    0.04721
 17 Cu    0.00865    0.00010    0.03586
 18 Cu    0.00814    0.00136    0.03610
 19 Cu   -0.00476   -0.00375    0.03362
 20 Cu   -0.01530   -0.04129   -0.04810
 21 Cu   -0.00320    0.02150   -0.10564
 22 Cu   -0.00778   -0.00427   -0.04873
 23 Cu    0.00176   -0.00031    0.00729
 24 Cu    0.00065   -0.00017    0.00550
 25 Cu   -0.00161    0.00387    0.00694
 26 Cu   -0.00187   -0.00189    0.00536
 27 Cu   -0.00356    0.00375    0.00102
 28 Cu   -0.00008   -0.00490    0.00159
 29 Cu   -0.00050    0.00195   -0.00516
 30 Cu    0.00594    0.00276    0.04531
 31 Cu    0.00323   -0.00456    0.04909
 32 Cu    0.00957    0.01900   -0.09055
 33 Cu   -0.00343   -0.02098   -0.09126
 34 Cu    0.00009   -0.00166    0.00404
 35 Cu   -0.00031   -0.00165    0.00095
 36 Cu    0.00154   -0.00066   -0.00723
 37 Cu   -0.00279   -0.00267    0.00315
 38 Cu   -0.00385    0.00817    0.04041
 39 Cu   -0.00307    0.00612    0.05225
 40 Cu   -0.01011   -0.00220   -0.11101
 41 Cu    0.00831   -0.00622   -0.08791
 42 Cu    0.00861    0.00557   -0.06877
 43 Cu   -0.00011    0.00243    0.00126
 44 Cu    0.00182   -0.00042    0.00270
 45 Cu    0.00376   -0.00339   -0.00085
 46 Cu    0.00512   -0.00010    0.00293
 47 Cu   -0.00080    0.00042    0.00409
 48 H     0.02911   -0.05285    0.01389
 49 H    -0.00185    0.00061   -0.00387
 50 H    -0.03852   -0.00128    0.01336
 51 H     0.04266    0.00116   -0.00878
 52 H    -0.01670    0.00041    0.06497
 53 H     0.05164    0.08674   -0.02388
 54 H     0.01563    0.00709   -0.26678
 55 H     0.03277    0.06036    0.02993
 56 H     0.03881   -0.05970    0.01147
 57 H    -0.02479    0.05837   -0.01210
 58 H     0.00225    0.00144    0.01677
 59 H     0.01371    0.00938    0.00336
 60 H     0.04848    0.00774   -0.00543
 61 H     0.00191    0.01492   -0.05435
 62 H     0.02346    0.03831   -0.01176
 63 H    -0.00436    0.00054    0.00195
 64 H    -0.01558   -0.01333   -0.01314
 65 H    -0.02967    0.02720   -0.01712
 66 O     0.11260   -0.04013   -0.00190
 67 O    -0.01842    0.00939   -0.05681
 68 O    -0.04262   -0.04248   -0.00883
 69 O    -0.12322   -0.00082   -0.04660
 70 O    -0.00642   -0.01845   -0.01063
 71 O    -0.05077   -0.00745    0.08922
 72 O    -0.12681   -0.13405    0.32545
 73 O     0.02756   -0.01731    0.06711
 74 Cu   -0.00060    0.00034    0.04128
 75 Cu   -0.00544   -0.00294    0.04782
 76 Cu   -0.00134   -0.00387    0.03896
 77 Cu    0.00108   -0.00596    0.02373
 78 Cu   -0.04262   -0.00799   -0.08785
 79 Cu   -0.01314    0.03367    0.03432
 80 Cu    0.00474   -0.02393   -0.07371
 81 Cu   -0.01322    0.00322   -0.08752
 82 Cu   -0.00047   -0.00185    0.00092
 83 Cu    0.00215    0.00154    0.00137
 84 Cu    0.00018   -0.00134    0.00257
 85 Cu   -0.00151    0.00020    0.00240
 86 Cu   -0.00087    0.00098   -0.00332
 87 Cu    0.00055   -0.00302   -0.00244
 88 Cu    0.00192    0.00018    0.00308
 89 Cu    0.00123   -0.00255   -0.00226
 90 Cu   -0.00019    0.00460    0.04952
 91 Cu    0.01086   -0.00050    0.03961
 92 Cu    0.00490    0.00529    0.03801
 93 Cu   -0.00653   -0.00091    0.03259
 94 Cu   -0.01264   -0.04082   -0.05279
 95 Cu   -0.00185    0.02196   -0.10494
 96 Cu   -0.01896    0.00414   -0.09559
 97 Cu    0.00231   -0.00089    0.00773
 98 Cu    0.00041    0.00004    0.00618
 99 Cu   -0.00149    0.00120    0.00400
100 Cu   -0.00164   -0.00005    0.00157
101 Cu   -0.00083    0.00217    0.00907
102 Cu   -0.00091   -0.00017    0.00020
103 Cu   -0.00168    0.00249   -0.00254
104 Cu   -0.00074    0.00127    0.04361
105 Cu    0.00136    0.00031    0.05265
106 Cu    0.00953    0.01566   -0.09272
107 Cu   -0.00213   -0.00633   -0.04437
108 Cu   -0.00097   -0.00001    0.00225
109 Cu   -0.00327   -0.00170   -0.00119
110 Cu   -0.00045    0.00228    0.00521
111 Cu    0.00117   -0.00095   -0.00158
112 Cu   -0.00423    0.00734    0.03969
113 Cu   -0.00301    0.00485    0.05028
114 Cu   -0.00943   -0.03030   -0.07849
115 Cu    0.00531   -0.00697   -0.09058
116 Cu   -0.00317   -0.00159   -0.03664
117 Cu    0.00084    0.00254    0.00316
118 Cu    0.00254   -0.00040    0.00228
119 Cu    0.00080    0.00028   -0.00078
120 Cu    0.00099    0.00295   -0.00345
121 Cu   -0.00450   -0.00429   -0.01014
122 H    -0.03311    0.04975   -0.02729
123 H     0.00086    0.00021    0.00384
124 H     0.03457    0.01067   -0.02021
125 H     0.06718    0.02130   -0.00977
126 H    -0.00527    0.03848   -0.02270
127 H     0.02840    0.00545   -0.00719
128 H    -0.03980   -0.05482   -0.02431
129 H    -0.01239    0.01387   -0.00584
130 H     0.06570   -0.05601   -0.00916
131 H    -0.01434   -0.00377    0.01450
132 H    -0.00763   -0.02131   -0.00697
133 H     0.00184   -0.01167   -0.00125
134 H     0.00263   -0.03566   -0.01031
135 H     0.01792    0.02476   -0.01563
136 H    -0.00399    0.01658   -0.07999
137 H     0.00445   -0.03069   -0.03649
138 H     0.03006   -0.06734    0.02896
139 O    -0.05037    0.08908    0.02169
140 O    -0.12491   -0.04230    0.01120
141 O    -0.03477   -0.04409    0.09886
142 O     0.05174    0.05617    0.02573
143 O     0.06611   -0.05139   -0.02180
144 O     0.00331    0.01981    0.01953
145 O    -0.06230    0.06696    0.01289
146 O     0.03866    0.20291   -0.01018

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138632    1.486167   14.204430    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443188    3.693781   14.172163    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742017    1.485281   14.197529    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010160    3.699579   14.171836    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278322    4.445370   16.314021    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993989    2.209663   16.320988    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695668    4.448351   16.243673    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431234    2.208243   16.270318    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727931    5.932255   14.184395    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013777    8.154999   14.180037    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291503    5.908496   14.197691    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579889    8.156073   14.169389    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574353    6.661225   16.237435    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288396    8.863740   16.268260    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000180    6.661079   16.279125    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302183    1.475396   14.192088    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588273    3.700356   14.204898    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164048    4.449391   16.230053    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581915    2.207131   16.381630    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157727    5.930099   14.172519    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440957    8.151330   14.170795    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717013    8.889073   16.247143    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432128    6.673385   16.276557    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145438    8.883790   16.244173    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324848    1.716117   19.823866    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247794    2.975569   17.217466    ( 0.0000,  0.0000,  0.0000)
  50 H      6.806336    2.509340   20.018063    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055249    4.625157   19.731705    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206671    4.638249   18.644130    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717373    3.798346   19.692732    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394177    4.685896   18.564176    ( 0.0000,  0.0000,  0.0000)
  55 H      4.849398    1.614480   20.301792    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828508    3.194580   20.352446    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366757    5.984669   19.682081    ( 0.0000,  0.0000,  0.0000)
  58 H      7.481585    6.943591   18.612320    ( 0.0000,  0.0000,  0.0000)
  59 H      6.751083    6.911200   20.048625    ( 0.0000,  0.0000,  0.0000)
  60 H      3.072842    9.063480   19.676745    ( 0.0000,  0.0000,  0.0000)
  61 H      4.248591    9.072505   18.618853    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812767    8.263475   19.734212    ( 0.0000,  0.0000,  0.0000)
  63 H      1.268963    9.227486   18.591503    ( 0.0000,  0.0000,  0.0000)
  64 H      4.853531    6.057534   20.315067    ( 0.0000,  0.0000,  0.0000)
  65 H      4.851203    7.648384   20.323531    ( 0.0000,  0.0000,  0.0000)
  66 O      7.729579    2.556878   19.563523    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061252    4.651058   19.627498    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324419    0.218553   19.583508    ( 0.0000,  0.0000,  0.0000)
  69 O      5.348318    2.400535   20.668247    ( 0.0000,  0.0000,  0.0000)
  70 O      7.700882    6.957088   19.583060    ( 0.0000,  0.0000,  0.0000)
  71 O      4.081464    9.086037   19.599091    ( 0.0000,  0.0000,  0.0000)
  72 O      1.307365    4.665380   19.558847    ( 0.0000,  0.0000,  0.0000)
  73 O      5.365506    6.852386   20.652708    ( 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     8.847799    1.487832   14.206835    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147405    3.698949   14.191001    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450460    1.486035   14.194124    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721701    3.699250   14.169453    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996674    4.446592   16.315695    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705068    2.207560   16.315186    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422393    4.450666   16.236636    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146103    2.204077   16.268866    ( 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    11.442040    5.933434   14.182552    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725829    8.155282   14.177716    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006758    5.909206   14.197245    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290769    8.155192   14.170825    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291484    6.657592   16.250315    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003028    8.860471   16.272393    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720925    6.662626   16.279625    ( 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    14.011251    1.471610   14.189979    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291413    3.696059   14.181496    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882446    4.454361   16.304530    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290547    2.208495   16.361568    ( 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     8.870555    5.920968   14.189976    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151704    8.152832   14.168404    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435136    8.889799   16.246887    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153709    6.680939   16.268763    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857452    8.884172   16.243418    ( 0.0000,  0.0000,  0.0000)
 122 H      8.218061    1.750339   19.883872    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959160    2.971508   17.206449    ( 0.0000,  0.0000,  0.0000)
 124 H     14.337526    2.488672   20.040632    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628315    4.731573   19.630855    ( 0.0000,  0.0000,  0.0000)
 126 H     11.968753    4.734437   18.646234    ( 0.0000,  0.0000,  0.0000)
 127 H      8.645074    3.851183   19.656062    ( 0.0000,  0.0000,  0.0000)
 128 H     12.402951    1.572688   20.284891    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339802    3.164204   20.316741    ( 0.0000,  0.0000,  0.0000)
 130 H      8.673375    5.504844   19.690974    ( 0.0000,  0.0000,  0.0000)
 131 H     15.017657    6.880272   18.614754    ( 0.0000,  0.0000,  0.0000)
 132 H     13.778099    6.730628   20.310020    ( 0.0000,  0.0000,  0.0000)
 133 H     10.777928    8.950415   19.630792    ( 0.0000,  0.0000,  0.0000)
 134 H     12.026334    8.942334   18.623988    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622118    8.291247   19.696797    ( 0.0000,  0.0000,  0.0000)
 136 H      9.078276    9.343198   18.612243    ( 0.0000,  0.0000,  0.0000)
 137 H     12.289461    5.838892   20.174046    ( 0.0000,  0.0000,  0.0000)
 138 H     12.376661    7.586704   20.257348    ( 0.0000,  0.0000,  0.0000)
 139 O     15.257797    2.553312   19.584746    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728264    4.756407   19.612134    ( 0.0000,  0.0000,  0.0000)
 141 O      9.207134    0.226682   19.577897    ( 0.0000,  0.0000,  0.0000)
 142 O     12.851414    2.380634   20.662237    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213351    6.842031   19.595766    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812256    8.917438   19.597609    ( 0.0000,  0.0000,  0.0000)
 145 O      9.247652    4.686846   19.563367    ( 0.0000,  0.0000,  0.0000)
 146 O     12.801741    6.720153   20.648038    ( 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  02:12:08  -4.38   +inf  -537.296978    3             
iter:   2  02:13:05  -5.19  -3.47  -537.295713    3             
iter:   3  02:14:02  -5.97  -3.57  -537.293754    2             
iter:   4  02:14:59  -5.75  -3.78  -537.293149    3             
iter:   5  02:15:56  -6.04  -3.96  -537.292956    2             
iter:   6  02:16:53  -6.46  -4.05  -537.292855    3             
iter:   7  02:17:50  -6.87  -4.20  -537.292775    2             
iter:   8  02:18:47  -6.59  -4.32  -537.292668    2             
iter:   9  02:19:45  -7.53  -4.58  -537.292681    2             

Converged after 9 iterations.

Dipole moment: (88.473203, -35.884584, -0.726478) |e|*Ang

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

Kinetic:       -1209.767403
Potential:     +906.486098
External:        +0.000000
XC:            -255.339071
Entropy (-ST):   -1.055382
Local:          +21.855387
--------------------------
Free energy:   -537.820372
Extrapolated:  -537.292681

Fermi level: -2.63299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77211    0.40039
  0   592     -2.68443    0.31292
  0   593     -2.64042    0.25929
  0   594     -2.58791    0.19460

  1   591     -2.76488    0.39450
  1   592     -2.71058    0.34241
  1   593     -2.69384    0.32381
  1   594     -2.63542    0.25304


No gap

Forces in eV/Ang:
  0 Cu   -0.00048    0.00027    0.03533
  1 Cu   -0.00485   -0.00057    0.04644
  2 Cu    0.00166   -0.00803    0.03991
  3 Cu    0.00757   -0.00138    0.02546
  4 Cu   -0.01675   -0.02263   -0.12243
  5 Cu   -0.00685    0.02960    0.03714
  6 Cu    0.02773   -0.00758   -0.02542
  7 Cu   -0.01026    0.00395   -0.07876
  8 Cu   -0.00020   -0.00009   -0.00072
  9 Cu    0.00017    0.00037    0.00121
 10 Cu   -0.00143   -0.00042    0.00282
 11 Cu   -0.00054    0.00158    0.00249
 12 Cu    0.00024    0.00228   -0.00484
 13 Cu   -0.00179   -0.00360   -0.00239
 14 Cu    0.00109   -0.00133   -0.00516
 15 Cu   -0.00028   -0.00133   -0.00168
 16 Cu   -0.00055    0.00516    0.04615
 17 Cu    0.00867    0.00039    0.03471
 18 Cu    0.00790    0.00156    0.03458
 19 Cu   -0.00484   -0.00351    0.03234
 20 Cu   -0.01565   -0.04163   -0.04975
 21 Cu   -0.00376    0.02160   -0.10578
 22 Cu   -0.00834   -0.00485   -0.04836
 23 Cu    0.00218   -0.00034    0.00115
 24 Cu    0.00078   -0.00029    0.00145
 25 Cu    0.00127    0.00141    0.00506
 26 Cu   -0.00049   -0.00089    0.00325
 27 Cu    0.00045    0.00045   -0.00360
 28 Cu    0.00031   -0.00098    0.00001
 29 Cu    0.00342    0.00091   -0.00142
 30 Cu    0.00588    0.00231    0.04393
 31 Cu    0.00339   -0.00474    0.04792
 32 Cu    0.00921    0.01847   -0.09186
 33 Cu   -0.00359   -0.02093   -0.09301
 34 Cu   -0.00017    0.00008    0.00230
 35 Cu   -0.00085   -0.00058   -0.00056
 36 Cu    0.00022    0.00066    0.00187
 37 Cu   -0.00244   -0.00025   -0.00117
 38 Cu   -0.00409    0.00822    0.03890
 39 Cu   -0.00327    0.00633    0.05058
 40 Cu   -0.00913   -0.00196   -0.11240
 41 Cu    0.00814   -0.00672   -0.08915
 42 Cu    0.00920    0.00545   -0.07034
 43 Cu   -0.00014    0.00086    0.00139
 44 Cu    0.00010    0.00025   -0.00009
 45 Cu    0.00223   -0.00047    0.00130
 46 Cu    0.00215    0.00171    0.00018
 47 Cu   -0.00116    0.00107   -0.00379
 48 H     0.01172   -0.01330    0.00255
 49 H    -0.00076    0.00009   -0.00385
 50 H    -0.00425    0.00828   -0.00692
 51 H     0.02658    0.00372   -0.01056
 52 H    -0.00663   -0.00283    0.01108
 53 H     0.02255    0.03681   -0.01203
 54 H    -0.00325    0.00393   -0.04536
 55 H     0.00542    0.00823    0.00769
 56 H     0.02040   -0.03228    0.00226
 57 H    -0.00507    0.01985   -0.00264
 58 H    -0.00894    0.00275    0.02195
 59 H     0.00215    0.00711    0.00548
 60 H     0.01326    0.00074    0.00014
 61 H     0.00094    0.00639   -0.01183
 62 H     0.00573    0.01179   -0.00225
 63 H    -0.00777    0.00229   -0.00116
 64 H    -0.00490   -0.00876   -0.00364
 65 H    -0.01266    0.00311   -0.00082
 66 O     0.02243   -0.01216    0.00124
 67 O    -0.01247    0.03378    0.00507
 68 O    -0.00740   -0.01052   -0.01285
 69 O    -0.02973    0.01656   -0.02054
 70 O     0.01954   -0.01810   -0.01817
 71 O    -0.00749    0.01586    0.01431
 72 O    -0.03796   -0.05698    0.02800
 73 O     0.00896   -0.00761   -0.02195
 74 Cu   -0.00041    0.00042    0.03943
 75 Cu   -0.00532   -0.00295    0.04619
 76 Cu   -0.00112   -0.00417    0.03790
 77 Cu    0.00166   -0.00602    0.02242
 78 Cu   -0.04221   -0.00727   -0.08968
 79 Cu   -0.01282    0.03362    0.03151
 80 Cu    0.00422   -0.02390   -0.07570
 81 Cu   -0.01308    0.00383   -0.09005
 82 Cu   -0.00086   -0.00097    0.00233
 83 Cu    0.00076    0.00146    0.00190
 84 Cu    0.00020   -0.00268    0.00248
 85 Cu   -0.00012   -0.00020   -0.00131
 86 Cu   -0.00432    0.00128   -0.00169
 87 Cu   -0.00033   -0.00001   -0.00288
 88 Cu    0.00032    0.00031   -0.00066
 89 Cu   -0.00014   -0.00030   -0.00402
 90 Cu   -0.00033    0.00436    0.04757
 91 Cu    0.01085   -0.00034    0.03739
 92 Cu    0.00527    0.00509    0.03626
 93 Cu   -0.00633   -0.00101    0.03043
 94 Cu   -0.01285   -0.04102   -0.05562
 95 Cu   -0.00187    0.02142   -0.10727
 96 Cu   -0.01873    0.00336   -0.09776
 97 Cu    0.00211   -0.00018    0.00530
 98 Cu    0.00039   -0.00053    0.00479
 99 Cu   -0.00135    0.00177    0.00352
100 Cu   -0.00043    0.00055    0.00285
101 Cu   -0.00252    0.00316   -0.00102
102 Cu   -0.00050   -0.00127    0.00235
103 Cu   -0.00273    0.00011    0.00846
104 Cu   -0.00067    0.00138    0.04154
105 Cu    0.00102    0.00023    0.05065
106 Cu    0.00927    0.01632   -0.09436
107 Cu   -0.00293   -0.00567   -0.04476
108 Cu   -0.00019   -0.00054    0.00077
109 Cu   -0.00080   -0.00027    0.00010
110 Cu   -0.00061    0.00038   -0.00421
111 Cu   -0.00091   -0.00155   -0.00264
112 Cu   -0.00392    0.00766    0.03825
113 Cu   -0.00297    0.00499    0.04868
114 Cu   -0.01008   -0.03069   -0.08086
115 Cu    0.00551   -0.00677   -0.09382
116 Cu   -0.00336   -0.00165   -0.03805
117 Cu   -0.00034    0.00191    0.00438
118 Cu    0.00216   -0.00079    0.00221
119 Cu   -0.00090   -0.00089    0.00441
120 Cu   -0.00022    0.00167   -0.00019
121 Cu   -0.00081   -0.00157   -0.00285
122 H    -0.01104    0.01797   -0.01212
123 H     0.00133    0.00002    0.00208
124 H     0.02585    0.01063   -0.01491
125 H     0.01175    0.02770   -0.00421
126 H    -0.00848    0.01952   -0.00989
127 H     0.01776    0.01903   -0.00397
128 H    -0.01875   -0.02716   -0.00854
129 H     0.00776   -0.00837    0.00808
130 H     0.02956   -0.01729   -0.00120
131 H    -0.01125   -0.00151    0.00376
132 H    -0.01051   -0.01001   -0.01402
133 H     0.02544   -0.01007    0.00213
134 H    -0.00336   -0.02162   -0.00370
135 H     0.00218    0.00670   -0.00490
136 H     0.00016    0.00624   -0.02121
137 H     0.01259    0.00082   -0.01190
138 H     0.00852   -0.01845   -0.00145
139 O    -0.02970    0.01295    0.01189
140 O    -0.02206    0.02189    0.00138
141 O     0.00020   -0.02769    0.01024
142 O     0.00516    0.03713   -0.00114
143 O     0.02200   -0.00519   -0.00614
144 O    -0.03589    0.00566    0.00355
145 O    -0.02534    0.00614    0.00764
146 O     0.02522    0.04369   -0.00180

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138717    1.486259   14.204449    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443219    3.694094   14.172569    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741819    1.485218   14.197984    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009929    3.699792   14.171799    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278655    4.445199   16.312949    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993583    2.209237   16.321037    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695696    4.448089   16.244173    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430932    2.208356   16.270613    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728661    5.932303   14.184406    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014062    8.154861   14.180477    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292069    5.908673   14.198216    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580112    8.156431   14.169873    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574946    6.661422   16.237042    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288696    8.864162   16.268907    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001252    6.661071   16.280590    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301878    1.475509   14.192117    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588018    3.700381   14.203567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163862    4.449701   16.230674    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581488    2.207230   16.380624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157660    5.930230   14.173057    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440986    8.151497   14.170645    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717409    8.888944   16.248258    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432501    6.673543   16.276504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145405    8.884069   16.243997    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319730    1.714537   19.822758    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247900    2.975451   17.217060    ( 0.0000,  0.0000,  0.0000)
  50 H      6.809510    2.512305   20.016419    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054829    4.629234   19.729694    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207774    4.642835   18.646695    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718135    3.800332   19.692177    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396921    4.684869   18.561850    ( 0.0000,  0.0000,  0.0000)
  55 H      4.855144    1.617849   20.302199    ( 0.0000,  0.0000,  0.0000)
  56 H      4.833441    3.195750   20.351255    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367306    5.985492   19.682377    ( 0.0000,  0.0000,  0.0000)
  58 H      7.483127    6.942190   18.614583    ( 0.0000,  0.0000,  0.0000)
  59 H      6.757992    6.912730   20.048682    ( 0.0000,  0.0000,  0.0000)
  60 H      3.070782    9.064880   19.675752    ( 0.0000,  0.0000,  0.0000)
  61 H      4.250731    9.076145   18.619992    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812608    8.263755   19.733259    ( 0.0000,  0.0000,  0.0000)
  63 H      1.270054    9.228303   18.591307    ( 0.0000,  0.0000,  0.0000)
  64 H      4.855803    6.059169   20.312317    ( 0.0000,  0.0000,  0.0000)
  65 H      4.854391    7.651875   20.321317    ( 0.0000,  0.0000,  0.0000)
  66 O      7.734550    2.555958   19.560150    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060411    4.656238   19.628895    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323906    0.217538   19.582994    ( 0.0000,  0.0000,  0.0000)
  69 O      5.351767    2.404161   20.665725    ( 0.0000,  0.0000,  0.0000)
  70 O      7.707703    6.955301   19.582801    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079726    9.093474   19.600465    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305560    4.662981   19.559946    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369859    6.853553   20.644918    ( 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     8.847795    1.487766   14.207479    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147813    3.699010   14.190831    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450565    1.485217   14.194916    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721884    3.699214   14.169121    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996071    4.447444   16.316352    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704726    2.207743   16.315466    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421989    4.450622   16.237044    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145727    2.204266   16.268647    ( 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    11.442386    5.933543   14.183498    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725618    8.155057   14.178878    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006378    5.909806   14.198146    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290692    8.155302   14.171557    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291267    6.657903   16.251243    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002678    8.860255   16.273689    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720299    6.662724   16.282925    ( 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    14.011187    1.471324   14.190068    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291476    3.696439   14.181815    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881861    4.454104   16.301967    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290401    2.208751   16.361183    ( 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     8.870702    5.921489   14.190238    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152093    8.152791   14.169433    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434685    8.889635   16.249640    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153295    6.681230   16.269633    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857580    8.884471   16.244389    ( 0.0000,  0.0000,  0.0000)
 122 H      8.222366    1.751407   19.883225    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959412    2.971913   17.206005    ( 0.0000,  0.0000,  0.0000)
 124 H     14.333464    2.489908   20.040409    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628078    4.740060   19.631272    ( 0.0000,  0.0000,  0.0000)
 126 H     11.971533    4.747272   18.646794    ( 0.0000,  0.0000,  0.0000)
 127 H      8.647089    3.851658   19.658686    ( 0.0000,  0.0000,  0.0000)
 128 H     12.399021    1.571420   20.285313    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339446    3.165160   20.317551    ( 0.0000,  0.0000,  0.0000)
 130 H      8.675283    5.503287   19.689723    ( 0.0000,  0.0000,  0.0000)
 131 H     15.010479    6.879650   18.618080    ( 0.0000,  0.0000,  0.0000)
 132 H     13.781286    6.731464   20.313196    ( 0.0000,  0.0000,  0.0000)
 133 H     10.780292    8.948386   19.630958    ( 0.0000,  0.0000,  0.0000)
 134 H     12.030401    8.932741   18.627354    ( 0.0000,  0.0000,  0.0000)
 135 H      8.625099    8.292176   19.696118    ( 0.0000,  0.0000,  0.0000)
 136 H      9.080913    9.344689   18.610316    ( 0.0000,  0.0000,  0.0000)
 137 H     12.294014    5.840259   20.178493    ( 0.0000,  0.0000,  0.0000)
 138 H     12.379903    7.585206   20.261534    ( 0.0000,  0.0000,  0.0000)
 139 O     15.251282    2.553758   19.584712    ( 0.0000,  0.0000,  0.0000)
 140 O     11.730174    4.766257   19.611597    ( 0.0000,  0.0000,  0.0000)
 141 O      9.211746    0.225180   19.574954    ( 0.0000,  0.0000,  0.0000)
 142 O     12.849521    2.379869   20.663210    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215807    6.842973   19.597138    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812471    8.916600   19.598895    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249337    4.686492   19.564751    ( 0.0000,  0.0000,  0.0000)
 146 O     12.806928    6.721738   20.652581    ( 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  02:21:20  -4.01   +inf  -537.313956    3             
iter:   2  02:22:17  -4.52  -3.16  -537.304230    3             
iter:   3  02:23:14  -5.28  -3.30  -537.295588    3             
iter:   4  02:24:11  -5.53  -3.59  -537.293727    3             
iter:   5  02:25:08  -5.74  -3.83  -537.293076    3             
iter:   6  02:26:05  -5.93  -3.83  -537.292853    2             
iter:   7  02:27:03  -6.52  -3.93  -537.292721    2             
iter:   8  02:28:00  -6.33  -4.17  -537.292767    2             
iter:   9  02:28:57  -6.57  -4.39  -537.292946    2             
iter:  10  02:29:54  -7.11  -4.28  -537.292763    2             
iter:  11  02:30:51  -7.50  -4.57  -537.292721    2             

Converged after 11 iterations.

Dipole moment: (88.624444, -35.670993, -0.724546) |e|*Ang

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

Kinetic:       -1209.209983
Potential:     +906.065096
External:        +0.000000
XC:            -255.496530
Entropy (-ST):   -1.055329
Local:          +21.876361
--------------------------
Free energy:   -537.820386
Extrapolated:  -537.292721

Fermi level: -2.63187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77106    0.40045
  0   592     -2.68324    0.31284
  0   593     -2.63928    0.25925
  0   594     -2.58669    0.19447

  1   591     -2.76380    0.39453
  1   592     -2.70935    0.34228
  1   593     -2.69292    0.32403
  1   594     -2.63443    0.25320


No gap

Forces in eV/Ang:
  0 Cu   -0.00077    0.00017    0.03606
  1 Cu   -0.00523   -0.00047    0.04752
  2 Cu    0.00174   -0.00794    0.04028
  3 Cu    0.00741   -0.00133    0.02592
  4 Cu   -0.01721   -0.02312   -0.12108
  5 Cu   -0.00648    0.03023    0.03703
  6 Cu    0.02675   -0.00837   -0.02639
  7 Cu   -0.01046    0.00376   -0.07684
  8 Cu   -0.00088    0.00154   -0.00134
  9 Cu   -0.00027   -0.00005    0.00068
 10 Cu   -0.00044   -0.00064    0.00195
 11 Cu   -0.00064    0.00012    0.00320
 12 Cu   -0.00260    0.00301    0.00556
 13 Cu   -0.00065    0.00042    0.00204
 14 Cu    0.00149    0.00113    0.00092
 15 Cu   -0.00006    0.00062    0.00341
 16 Cu   -0.00093    0.00521    0.04740
 17 Cu    0.00837    0.00035    0.03631
 18 Cu    0.00766    0.00161    0.03545
 19 Cu   -0.00523   -0.00348    0.03340
 20 Cu   -0.01478   -0.04127   -0.04710
 21 Cu   -0.00254    0.02195   -0.10523
 22 Cu   -0.00766   -0.00328   -0.04827
 23 Cu   -0.00062    0.00038    0.00582
 24 Cu   -0.00023    0.00063    0.00257
 25 Cu   -0.00255    0.00255    0.00099
 26 Cu   -0.00069    0.00002    0.00092
 27 Cu   -0.00181    0.00206    0.00769
 28 Cu    0.00090   -0.00382    0.00411
 29 Cu   -0.00157    0.00050   -0.00235
 30 Cu    0.00546    0.00234    0.04549
 31 Cu    0.00305   -0.00478    0.04950
 32 Cu    0.00993    0.01855   -0.08873
 33 Cu   -0.00347   -0.02027   -0.09120
 34 Cu    0.00092   -0.00152    0.00160
 35 Cu    0.00076   -0.00243    0.00088
 36 Cu    0.00106    0.00079    0.00536
 37 Cu   -0.00012   -0.00169    0.00601
 38 Cu   -0.00409    0.00814    0.03932
 39 Cu   -0.00318    0.00633    0.05113
 40 Cu   -0.01003   -0.00238   -0.11104
 41 Cu    0.00881   -0.00653   -0.08806
 42 Cu    0.00866    0.00572   -0.06811
 43 Cu    0.00012    0.00100    0.00052
 44 Cu    0.00239   -0.00141    0.00346
 45 Cu    0.00122   -0.00280    0.00300
 46 Cu    0.00287   -0.00052    0.00474
 47 Cu   -0.00052    0.00014    0.00425
 48 H    -0.04586    0.05930   -0.01754
 49 H    -0.00193    0.00134   -0.00519
 50 H     0.06261   -0.00163   -0.03798
 51 H     0.00528    0.00030    0.00656
 52 H     0.00354    0.00370   -0.02501
 53 H    -0.04025   -0.04636    0.00105
 54 H    -0.02307   -0.00649    0.10065
 55 H    -0.03989   -0.04271   -0.02267
 56 H    -0.04573    0.06160   -0.03529
 57 H     0.00861    0.00041   -0.00906
 58 H    -0.00076    0.00110   -0.03675
 59 H     0.01053   -0.00007    0.00742
 60 H     0.02050    0.00947   -0.00134
 61 H    -0.01227    0.01419    0.02691
 62 H    -0.01765   -0.03007   -0.00428
 63 H    -0.00910   -0.00136   -0.00643
 64 H    -0.02678   -0.02667   -0.02716
 65 H    -0.00067   -0.02105   -0.00185
 66 O    -0.08000    0.02256    0.03902
 67 O    -0.00778   -0.02366    0.02575
 68 O     0.01384    0.05610   -0.00551
 69 O     0.07051   -0.00494    0.07007
 70 O    -0.02894    0.00293    0.03437
 71 O    -0.00257   -0.04491   -0.01338
 72 O     0.05732    0.06439   -0.12757
 73 O    -0.00597    0.07086    0.06493
 74 Cu    0.00007    0.00035    0.04093
 75 Cu   -0.00482   -0.00308    0.04695
 76 Cu   -0.00126   -0.00413    0.03956
 77 Cu    0.00175   -0.00611    0.02398
 78 Cu   -0.04277   -0.00902   -0.08749
 79 Cu   -0.01343    0.03337    0.03606
 80 Cu    0.00504   -0.02414   -0.07438
 81 Cu   -0.01380    0.00302   -0.08692
 82 Cu   -0.00033   -0.00139   -0.00225
 83 Cu    0.00077   -0.00038   -0.00089
 84 Cu   -0.00102    0.00014    0.00068
 85 Cu   -0.00112   -0.00036    0.00312
 86 Cu   -0.00144    0.00013   -0.00032
 87 Cu    0.00069   -0.00191    0.00228
 88 Cu    0.00102    0.00078    0.00740
 89 Cu    0.00103   -0.00167    0.00268
 90 Cu    0.00010    0.00438    0.04826
 91 Cu    0.01095   -0.00039    0.03808
 92 Cu    0.00557    0.00521    0.03771
 93 Cu   -0.00609   -0.00088    0.03169
 94 Cu   -0.01305   -0.04055   -0.05199
 95 Cu   -0.00196    0.02229   -0.10436
 96 Cu   -0.01895    0.00401   -0.09479
 97 Cu    0.00104   -0.00039    0.00399
 98 Cu   -0.00013    0.00049    0.00454
 99 Cu   -0.00006   -0.00055    0.00252
100 Cu   -0.00130   -0.00058   -0.00026
101 Cu   -0.00183    0.00156    0.01045
102 Cu   -0.00158   -0.00030    0.00418
103 Cu   -0.00141    0.00253    0.00103
104 Cu   -0.00041    0.00144    0.04227
105 Cu    0.00129    0.00021    0.05117
106 Cu    0.00929    0.01582   -0.09326
107 Cu   -0.00163   -0.00698   -0.04357
108 Cu   -0.00069    0.00088    0.00250
109 Cu   -0.00202   -0.00068   -0.00054
110 Cu    0.00088    0.00205    0.01055
111 Cu   -0.00050   -0.00124    0.00301
112 Cu   -0.00405    0.00767    0.04000
113 Cu   -0.00271    0.00499    0.05040
114 Cu   -0.00940   -0.02958   -0.07689
115 Cu    0.00495   -0.00679   -0.08877
116 Cu   -0.00323   -0.00089   -0.03525
117 Cu    0.00206    0.00125   -0.00144
118 Cu    0.00084    0.00073   -0.00038
119 Cu    0.00089   -0.00037    0.00059
120 Cu    0.00255    0.00090    0.00254
121 Cu   -0.00260   -0.00359   -0.00442
122 H     0.01155   -0.01792    0.00125
123 H    -0.00013    0.00006    0.00303
124 H    -0.03495   -0.00460    0.01590
125 H     0.03916    0.01431   -0.00988
126 H    -0.00136    0.03536   -0.04383
127 H     0.01943   -0.01248   -0.00859
128 H     0.00389    0.02177    0.00757
129 H     0.01685   -0.03750    0.01562
130 H     0.00233    0.02901    0.00423
131 H    -0.00561   -0.00718    0.00536
132 H     0.03389    0.00298   -0.01002
133 H    -0.03345   -0.00721   -0.00789
134 H     0.00529   -0.02561   -0.05098
135 H     0.00157   -0.00987   -0.01794
136 H     0.00216    0.00052   -0.02350
137 H     0.00405   -0.00167   -0.01487
138 H     0.00796    0.01755    0.00247
139 O     0.11289   -0.06012    0.00203
140 O    -0.07371   -0.02235    0.04898
141 O    -0.03014    0.01451    0.03861
142 O    -0.04972    0.02795   -0.03481
143 O    -0.00181    0.00883   -0.01865
144 O     0.04081    0.01013    0.06064
145 O     0.02888   -0.01142   -0.00711
146 O     0.00130    0.02688    0.00293

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H H    H  HO       H |  
 |   H|O      H    H    H O     H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138674    1.486213   14.204440    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443203    3.693935   14.172363    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741920    1.485250   14.197752    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010046    3.699684   14.171818    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278485    4.445286   16.313494    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993789    2.209454   16.321012    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695682    4.448223   16.243918    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431086    2.208299   16.270463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728290    5.932279   14.184401    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013917    8.154931   14.180254    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291781    5.908583   14.197949    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579999    8.156249   14.169627    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574645    6.661322   16.237242    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288544    8.863947   16.268578    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000707    6.661075   16.279845    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302033    1.475451   14.192102    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588148    3.700368   14.204244    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163957    4.449543   16.230358    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581705    2.207180   16.381136    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157695    5.930163   14.172784    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440971    8.151412   14.170721    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717208    8.889009   16.247691    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432312    6.673463   16.276531    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145422    8.883928   16.244086    ( 0.0000,  0.0000,  0.0000)
  48 H      0.322332    1.715340   19.823322    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247846    2.975511   17.217267    ( 0.0000,  0.0000,  0.0000)
  50 H      6.807896    2.510797   20.017254    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055043    4.627161   19.730717    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207213    4.640503   18.645391    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717748    3.799322   19.692459    ( 0.0000,  0.0000,  0.0000)
  54 H      1.395526    4.685391   18.563033    ( 0.0000,  0.0000,  0.0000)
  55 H      4.852223    1.616136   20.301993    ( 0.0000,  0.0000,  0.0000)
  56 H      4.830933    3.195155   20.351861    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367027    5.985074   19.682227    ( 0.0000,  0.0000,  0.0000)
  58 H      7.482343    6.942902   18.613432    ( 0.0000,  0.0000,  0.0000)
  59 H      6.754479    6.911952   20.048653    ( 0.0000,  0.0000,  0.0000)
  60 H      3.071829    9.064168   19.676257    ( 0.0000,  0.0000,  0.0000)
  61 H      4.249643    9.074295   18.619413    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812689    8.263613   19.733744    ( 0.0000,  0.0000,  0.0000)
  63 H      1.269499    9.227887   18.591407    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854648    6.058338   20.313715    ( 0.0000,  0.0000,  0.0000)
  65 H      4.852770    7.650100   20.322443    ( 0.0000,  0.0000,  0.0000)
  66 O      7.732023    2.556426   19.561865    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060839    4.653604   19.628184    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324167    0.218054   19.583255    ( 0.0000,  0.0000,  0.0000)
  69 O      5.350013    2.402317   20.667008    ( 0.0000,  0.0000,  0.0000)
  70 O      7.704235    6.956209   19.582933    ( 0.0000,  0.0000,  0.0000)
  71 O      4.080610    9.089693   19.599766    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306478    4.664201   19.559387    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367646    6.852959   20.648879    ( 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     8.847797    1.487799   14.207152    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147605    3.698979   14.190917    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450512    1.485633   14.194513    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721791    3.699233   14.169290    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996377    4.447011   16.316018    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704899    2.207650   16.315324    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422194    4.450644   16.236836    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145918    2.204170   16.268758    ( 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    11.442210    5.933487   14.183017    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725726    8.155171   14.178287    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006571    5.909501   14.197687    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290731    8.155246   14.171185    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291377    6.657745   16.250772    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002856    8.860365   16.273030    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720617    6.662674   16.281247    ( 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    14.011220    1.471469   14.190023    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291444    3.696246   14.181653    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882158    4.454235   16.303270    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290475    2.208621   16.361379    ( 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     8.870627    5.921224   14.190105    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151895    8.152812   14.168910    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434914    8.889718   16.248240    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153505    6.681082   16.269190    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857515    8.884319   16.243895    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220177    1.750864   19.883554    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959284    2.971707   17.206230    ( 0.0000,  0.0000,  0.0000)
 124 H     14.335530    2.489279   20.040522    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628198    4.735745   19.631060    ( 0.0000,  0.0000,  0.0000)
 126 H     11.970120    4.740746   18.646509    ( 0.0000,  0.0000,  0.0000)
 127 H      8.646065    3.851416   19.657352    ( 0.0000,  0.0000,  0.0000)
 128 H     12.401020    1.572064   20.285099    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339627    3.164674   20.317139    ( 0.0000,  0.0000,  0.0000)
 130 H      8.674313    5.504079   19.690359    ( 0.0000,  0.0000,  0.0000)
 131 H     15.014129    6.879966   18.616389    ( 0.0000,  0.0000,  0.0000)
 132 H     13.779665    6.731039   20.311581    ( 0.0000,  0.0000,  0.0000)
 133 H     10.779090    8.949417   19.630874    ( 0.0000,  0.0000,  0.0000)
 134 H     12.028333    8.937618   18.625643    ( 0.0000,  0.0000,  0.0000)
 135 H      8.623583    8.291704   19.696463    ( 0.0000,  0.0000,  0.0000)
 136 H      9.079572    9.343931   18.611296    ( 0.0000,  0.0000,  0.0000)
 137 H     12.291699    5.839564   20.176232    ( 0.0000,  0.0000,  0.0000)
 138 H     12.378254    7.585968   20.259406    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254595    2.553531   19.584729    ( 0.0000,  0.0000,  0.0000)
 140 O     11.729203    4.761249   19.611870    ( 0.0000,  0.0000,  0.0000)
 141 O      9.209401    0.225944   19.576450    ( 0.0000,  0.0000,  0.0000)
 142 O     12.850484    2.380258   20.662715    ( 0.0000,  0.0000,  0.0000)
 143 O     15.214558    6.842494   19.596440    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812361    8.917026   19.598241    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248480    4.686672   19.564047    ( 0.0000,  0.0000,  0.0000)
 146 O     12.804291    6.720932   20.650271    ( 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  02:32:26  -4.53   +inf  -537.303025    3             
iter:   2  02:33:23  -4.80  -3.33  -537.299676    3             
iter:   3  02:34:20  -5.63  -3.46  -537.293956    3             
iter:   4  02:35:17  -6.20  -3.88  -537.293657    3             
iter:   5  02:36:14  -6.33  -4.10  -537.293636    3             
iter:   6  02:37:12  -6.40  -4.16  -537.293706    2             
iter:   7  02:38:09  -7.32  -4.23  -537.293614    2             
iter:   8  02:39:06  -6.71  -4.38  -537.293488    2             
iter:   9  02:40:03  -7.21  -4.69  -537.293447    2             
iter:  10  02:41:00  -7.64  -4.56  -537.293479    2             

Converged after 10 iterations.

Dipole moment: (88.551591, -35.785007, -0.726091) |e|*Ang

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

Kinetic:       -1209.491872
Potential:     +906.302008
External:        +0.000000
XC:            -255.412445
Entropy (-ST):   -1.055366
Local:          +21.836512
--------------------------
Free energy:   -537.821162
Extrapolated:  -537.293479

Fermi level: -2.63266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77183    0.40043
  0   592     -2.68408    0.31290
  0   593     -2.64006    0.25925
  0   594     -2.58750    0.19449

  1   591     -2.76456    0.39450
  1   592     -2.71017    0.34231
  1   593     -2.69360    0.32390
  1   594     -2.63519    0.25317


No gap

Forces in eV/Ang:
  0 Cu   -0.00040    0.00012    0.03663
  1 Cu   -0.00460   -0.00055    0.04776
  2 Cu    0.00137   -0.00812    0.04110
  3 Cu    0.00740   -0.00136    0.02675
  4 Cu   -0.01684   -0.02275   -0.12174
  5 Cu   -0.00684    0.02982    0.03719
  6 Cu    0.02773   -0.00783   -0.02586
  7 Cu   -0.01012    0.00390   -0.07792
  8 Cu   -0.00056    0.00083   -0.00087
  9 Cu   -0.00010    0.00025    0.00189
 10 Cu   -0.00118   -0.00019    0.00261
 11 Cu   -0.00058    0.00101    0.00239
 12 Cu   -0.00255    0.00176   -0.00263
 13 Cu   -0.00244   -0.00256    0.00007
 14 Cu   -0.00128    0.00022   -0.00159
 15 Cu   -0.00081    0.00051    0.00080
 16 Cu   -0.00018    0.00523    0.04737
 17 Cu    0.00905    0.00043    0.03590
 18 Cu    0.00789    0.00166    0.03588
 19 Cu   -0.00461   -0.00350    0.03360
 20 Cu   -0.01493   -0.04150   -0.04868
 21 Cu   -0.00290    0.02167   -0.10548
 22 Cu   -0.00780   -0.00435   -0.04846
 23 Cu    0.00084   -0.00041    0.00333
 24 Cu    0.00069    0.00022    0.00213
 25 Cu    0.00019    0.00181    0.00296
 26 Cu   -0.00039   -0.00052    0.00206
 27 Cu   -0.00160    0.00260   -0.00251
 28 Cu   -0.00031   -0.00188   -0.00091
 29 Cu   -0.00066    0.00097   -0.00320
 30 Cu    0.00625    0.00223    0.04525
 31 Cu    0.00376   -0.00480    0.04930
 32 Cu    0.00970    0.01869   -0.09084
 33 Cu   -0.00368   -0.02067   -0.09212
 34 Cu    0.00062   -0.00052    0.00167
 35 Cu    0.00026   -0.00124   -0.00076
 36 Cu    0.00097    0.00009   -0.00101
 37 Cu   -0.00251   -0.00173   -0.00040
 38 Cu   -0.00436    0.00825    0.04002
 39 Cu   -0.00335    0.00627    0.05183
 40 Cu   -0.00968   -0.00206   -0.11180
 41 Cu    0.00849   -0.00661   -0.08862
 42 Cu    0.00897    0.00559   -0.06916
 43 Cu   -0.00004    0.00096    0.00175
 44 Cu    0.00070   -0.00041    0.00135
 45 Cu    0.00119   -0.00105   -0.00052
 46 Cu    0.00217   -0.00008    0.00206
 47 Cu    0.00013    0.00077    0.00141
 48 H    -0.01407    0.02290   -0.00617
 49 H    -0.00173    0.00045   -0.00307
 50 H     0.02691    0.00216   -0.02100
 51 H     0.01648   -0.00139   -0.00014
 52 H    -0.00176   -0.00202   -0.00769
 53 H    -0.00785   -0.00218   -0.00354
 54 H    -0.01440   -0.00080    0.02803
 55 H    -0.02155   -0.01703   -0.00818
 56 H    -0.01551    0.01055   -0.01600
 57 H     0.00028    0.00902   -0.00447
 58 H    -0.00483    0.00201   -0.00724
 59 H     0.00209    0.00136    0.00710
 60 H     0.01768    0.00512    0.00053
 61 H    -0.00638    0.00903    0.00646
 62 H    -0.00540   -0.00886   -0.00333
 63 H    -0.00835   -0.00135   -0.00335
 64 H    -0.01691   -0.01916   -0.01511
 65 H    -0.00882   -0.01088   -0.00147
 66 O    -0.01914    0.00852    0.01707
 67 O    -0.00752    0.01490    0.00813
 68 O     0.00085    0.01532   -0.01001
 69 O     0.00955    0.00519    0.01142
 70 O    -0.00676   -0.00978    0.00952
 71 O    -0.00220   -0.00410    0.00438
 72 O     0.00113   -0.00659   -0.02677
 73 O     0.00427    0.02554    0.01948
 74 Cu   -0.00044    0.00032    0.04045
 75 Cu   -0.00550   -0.00307    0.04704
 76 Cu   -0.00087   -0.00423    0.03888
 77 Cu    0.00170   -0.00613    0.02339
 78 Cu   -0.04256   -0.00795   -0.08920
 79 Cu   -0.01310    0.03344    0.03304
 80 Cu    0.00436   -0.02397   -0.07544
 81 Cu   -0.01357    0.00343   -0.08916
 82 Cu   -0.00105   -0.00081   -0.00022
 83 Cu    0.00039    0.00069   -0.00018
 84 Cu   -0.00052   -0.00127    0.00099
 85 Cu   -0.00067   -0.00030   -0.00026
 86 Cu   -0.00006   -0.00016   -0.00142
 87 Cu    0.00188   -0.00047   -0.00433
 88 Cu    0.00162    0.00013   -0.00103
 89 Cu   -0.00017   -0.00214   -0.00486
 90 Cu   -0.00054    0.00445    0.04860
 91 Cu    0.01047   -0.00039    0.03849
 92 Cu    0.00515    0.00524    0.03727
 93 Cu   -0.00658   -0.00086    0.03142
 94 Cu   -0.01311   -0.04082   -0.05428
 95 Cu   -0.00210    0.02176   -0.10648
 96 Cu   -0.01906    0.00369   -0.09653
 97 Cu    0.00137   -0.00042    0.00377
 98 Cu    0.00021   -0.00007    0.00396
 99 Cu   -0.00053    0.00064    0.00286
100 Cu   -0.00041    0.00015    0.00121
101 Cu    0.00005    0.00113    0.00338
102 Cu    0.00034   -0.00014    0.00165
103 Cu   -0.00068    0.00073    0.00468
104 Cu   -0.00111    0.00133    0.04242
105 Cu    0.00066    0.00026    0.05177
106 Cu    0.00922    0.01606   -0.09399
107 Cu   -0.00244   -0.00618   -0.04462
108 Cu    0.00002    0.00015    0.00078
109 Cu   -0.00118   -0.00049    0.00006
110 Cu   -0.00052    0.00037   -0.00173
111 Cu    0.00079    0.00032   -0.00142
112 Cu   -0.00372    0.00772    0.03954
113 Cu   -0.00282    0.00508    0.04972
114 Cu   -0.00969   -0.03023   -0.07958
115 Cu    0.00517   -0.00674   -0.09227
116 Cu   -0.00335   -0.00140   -0.03723
117 Cu    0.00041    0.00146    0.00105
118 Cu    0.00113   -0.00013    0.00042
119 Cu   -0.00033    0.00039    0.00022
120 Cu    0.00032    0.00214   -0.00171
121 Cu   -0.00230   -0.00137   -0.00692
122 H    -0.00307    0.00040   -0.00466
123 H     0.00111    0.00016    0.00222
124 H    -0.00109    0.00284    0.00050
125 H     0.02413    0.01980   -0.00620
126 H    -0.00627    0.02204   -0.02534
127 H     0.01551    0.00222   -0.00660
128 H    -0.00496   -0.00304    0.00000
129 H     0.01337   -0.02331    0.01281
130 H     0.01397    0.00592    0.00348
131 H    -0.00449   -0.00329    0.00291
132 H     0.01019   -0.00199   -0.01281
133 H    -0.00463   -0.00980   -0.00313
134 H    -0.00179   -0.01917   -0.02794
135 H     0.00074   -0.00255   -0.00992
136 H     0.00012    0.00141   -0.02113
137 H     0.00443   -0.00180   -0.01591
138 H     0.00756    0.00017   -0.00134
139 O     0.03025   -0.01628    0.00345
140 O    -0.04733    0.01794    0.02062
141 O    -0.01041   -0.00979    0.02719
142 O    -0.01630    0.03572   -0.01048
143 O     0.00852   -0.00081   -0.01091
144 O    -0.00108    0.00081    0.02926
145 O    -0.00125    0.00462    0.00496
146 O     0.01509    0.04155    0.00000

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138530    1.486257   14.204236    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443072    3.694047   14.172506    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741698    1.485254   14.197907    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009967    3.699949   14.171739    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278489    4.445302   16.312328    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993181    2.208827   16.320531    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695505    4.447912   16.243155    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430727    2.208251   16.270352    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728750    5.932277   14.184229    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014211    8.154918   14.180284    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292338    5.908788   14.198398    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580273    8.156317   14.170063    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574966    6.661558   16.236526    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288728    8.863936   16.268370    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001299    6.661089   16.279438    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302095    1.475518   14.192170    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588216    3.700203   14.203527    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163879    4.449581   16.230379    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581208    2.207031   16.380850    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157456    5.930185   14.173114    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440872    8.151453   14.170410    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717481    8.888751   16.247623    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432614    6.673459   16.276015    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145267    8.884097   16.243854    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320491    1.715364   19.822272    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247300    2.975401   17.216437    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808762    2.512027   20.014081    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054580    4.627740   19.727596    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205065    4.639103   18.644178    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717436    3.800181   19.691669    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394666    4.685561   18.563625    ( 0.0000,  0.0000,  0.0000)
  55 H      4.850392    1.614501   20.300814    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828579    3.194454   20.346988    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367833    5.986734   19.681995    ( 0.0000,  0.0000,  0.0000)
  58 H      7.479238    6.942336   18.614237    ( 0.0000,  0.0000,  0.0000)
  59 H      6.754616    6.912459   20.048505    ( 0.0000,  0.0000,  0.0000)
  60 H      3.070262    9.063872   19.674156    ( 0.0000,  0.0000,  0.0000)
  61 H      4.248405    9.078259   18.619394    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812075    8.263681   19.732566    ( 0.0000,  0.0000,  0.0000)
  63 H      1.269264    9.228638   18.591054    ( 0.0000,  0.0000,  0.0000)
  64 H      4.852431    6.056838   20.312846    ( 0.0000,  0.0000,  0.0000)
  65 H      4.849103    7.648406   20.321718    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731666    2.557340   19.560872    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058884    4.657894   19.626892    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323776    0.218588   19.581201    ( 0.0000,  0.0000,  0.0000)
  69 O      5.348296    2.402834   20.664974    ( 0.0000,  0.0000,  0.0000)
  70 O      7.703420    6.954142   19.582335    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078607    9.091988   19.598530    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305268    4.662774   19.557608    ( 0.0000,  0.0000,  0.0000)
  73 O      5.365529    6.852956   20.647564    ( 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     8.847789    1.487588   14.207740    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147971    3.699011   14.191049    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450401    1.484864   14.195188    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721734    3.699101   14.169038    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995911    4.447530   16.316146    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704780    2.207694   16.314967    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422211    4.450664   16.237339    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145653    2.204050   16.268484    ( 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    11.442574    5.933415   14.184058    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725500    8.154966   14.179350    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006151    5.909870   14.198439    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290481    8.155227   14.171671    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291153    6.657944   16.251586    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002606    8.860118   16.274002    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720159    6.662768   16.283976    ( 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    14.011031    1.471207   14.190088    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291221    3.696283   14.181781    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881940    4.454082   16.301921    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290354    2.208690   16.360901    ( 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     8.870904    5.921554   14.190483    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152304    8.152608   14.169660    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434611    8.889581   16.250254    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153396    6.681427   16.269743    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857422    8.884256   16.243969    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219287    1.749696   19.882222    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959371    2.972044   17.206047    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334815    2.490496   20.039269    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629463    4.743499   19.631784    ( 0.0000,  0.0000,  0.0000)
 126 H     11.969897    4.751832   18.646965    ( 0.0000,  0.0000,  0.0000)
 127 H      8.646937    3.852805   19.659314    ( 0.0000,  0.0000,  0.0000)
 128 H     12.398696    1.571380   20.286120    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339777    3.164055   20.318695    ( 0.0000,  0.0000,  0.0000)
 130 H      8.673576    5.504240   19.691402    ( 0.0000,  0.0000,  0.0000)
 131 H     15.008519    6.879918   18.619430    ( 0.0000,  0.0000,  0.0000)
 132 H     13.783932    6.731897   20.310186    ( 0.0000,  0.0000,  0.0000)
 133 H     10.777963    8.945529   19.631738    ( 0.0000,  0.0000,  0.0000)
 134 H     12.029999    8.926879   18.626620    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621297    8.291380   19.695804    ( 0.0000,  0.0000,  0.0000)
 136 H      9.080985    9.342928   18.610058    ( 0.0000,  0.0000,  0.0000)
 137 H     12.295586    5.841619   20.177100    ( 0.0000,  0.0000,  0.0000)
 138 H     12.381548    7.585873   20.260612    ( 0.0000,  0.0000,  0.0000)
 139 O     15.255240    2.553668   19.584608    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728431    4.769474   19.612300    ( 0.0000,  0.0000,  0.0000)
 141 O      9.209179    0.224532   19.575412    ( 0.0000,  0.0000,  0.0000)
 142 O     12.849523    2.380684   20.662174    ( 0.0000,  0.0000,  0.0000)
 143 O     15.217257    6.843861   19.595835    ( 0.0000,  0.0000,  0.0000)
 144 O     11.813553    8.915914   19.601498    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248189    4.686704   19.565435    ( 0.0000,  0.0000,  0.0000)
 146 O     12.809722    6.726918   20.649615    ( 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  02:42:35  -4.16   +inf  -537.318089    3             
iter:   2  02:43:32  -4.44  -3.15  -537.307720    3             
iter:   3  02:44:29  -5.25  -3.28  -537.296086    3             
iter:   4  02:45:26  -5.54  -3.69  -537.294562    3             
iter:   5  02:46:23  -5.82  -3.89  -537.293930    3             
iter:   6  02:47:20  -6.12  -3.88  -537.293714    2             
iter:   7  02:48:17  -6.59  -3.99  -537.293620    2             
iter:   8  02:49:14  -6.51  -4.23  -537.293672    2             
iter:   9  02:50:11  -6.69  -4.42  -537.293816    2             
iter:  10  02:51:08  -7.21  -4.33  -537.293657    2             
iter:  11  02:52:06  -7.49  -4.64  -537.293619    2             

Converged after 11 iterations.

Dipole moment: (88.487550, -35.372156, -0.727617) |e|*Ang

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

Kinetic:       -1208.912063
Potential:     +905.868818
External:        +0.000000
XC:            -255.582204
Entropy (-ST):   -1.055315
Local:          +21.859487
--------------------------
Free energy:   -537.821276
Extrapolated:  -537.293619

Fermi level: -2.63297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77222    0.40050
  0   592     -2.68420    0.31267
  0   593     -2.64044    0.25933
  0   594     -2.58783    0.19451

  1   591     -2.76489    0.39452
  1   592     -2.71050    0.34232
  1   593     -2.69400    0.32400
  1   594     -2.63559    0.25327


No gap

Forces in eV/Ang:
  0 Cu   -0.00055    0.00021    0.03660
  1 Cu   -0.00499   -0.00046    0.04765
  2 Cu    0.00176   -0.00807    0.04123
  3 Cu    0.00760   -0.00128    0.02677
  4 Cu   -0.01721   -0.02293   -0.12056
  5 Cu   -0.00650    0.03015    0.03713
  6 Cu    0.02644   -0.00832   -0.02608
  7 Cu   -0.01061    0.00406   -0.07644
  8 Cu   -0.00034    0.00048   -0.00107
  9 Cu   -0.00039   -0.00029   -0.00138
 10 Cu    0.00014   -0.00078    0.00001
 11 Cu    0.00027   -0.00157    0.00083
 12 Cu   -0.00280    0.00045    0.00675
 13 Cu   -0.00095    0.00183    0.00460
 14 Cu   -0.00010    0.00150    0.00513
 15 Cu   -0.00016    0.00071    0.00622
 16 Cu   -0.00066    0.00522    0.04711
 17 Cu    0.00861    0.00041    0.03587
 18 Cu    0.00784    0.00159    0.03602
 19 Cu   -0.00493   -0.00357    0.03360
 20 Cu   -0.01479   -0.04139   -0.04709
 21 Cu   -0.00235    0.02216   -0.10488
 22 Cu   -0.00782   -0.00320   -0.04760
 23 Cu   -0.00164    0.00106    0.00307
 24 Cu   -0.00122    0.00117    0.00056
 25 Cu   -0.00287    0.00074   -0.00328
 26 Cu   -0.00110    0.00081   -0.00314
 27 Cu   -0.00157    0.00037    0.00813
 28 Cu   -0.00138   -0.00207    0.00518
 29 Cu   -0.00428    0.00015    0.00318
 30 Cu    0.00584    0.00235    0.04526
 31 Cu    0.00320   -0.00483    0.04897
 32 Cu    0.00973    0.01841   -0.08853
 33 Cu   -0.00343   -0.02009   -0.09118
 34 Cu   -0.00063   -0.00079    0.00043
 35 Cu    0.00044   -0.00138    0.00165
 36 Cu   -0.00017    0.00134    0.00292
 37 Cu   -0.00074   -0.00007    0.00473
 38 Cu   -0.00399    0.00823    0.04016
 39 Cu   -0.00312    0.00623    0.05195
 40 Cu   -0.01027   -0.00253   -0.11032
 41 Cu    0.00863   -0.00651   -0.08815
 42 Cu    0.00845    0.00593   -0.06767
 43 Cu    0.00023    0.00163    0.00000
 44 Cu    0.00195   -0.00103    0.00326
 45 Cu   -0.00184   -0.00228    0.00300
 46 Cu    0.00020   -0.00026    0.00834
 47 Cu    0.00116   -0.00151    0.00456
 48 H     0.00901   -0.01845    0.00551
 49 H    -0.00213    0.00138   -0.00475
 50 H    -0.01852   -0.00164    0.00291
 51 H    -0.03901    0.00259    0.01669
 52 H     0.00740    0.00407   -0.01115
 53 H    -0.03076   -0.04518   -0.00318
 54 H    -0.01005   -0.00366   -0.05901
 55 H     0.00484    0.02595    0.01198
 56 H    -0.00704    0.00368   -0.00858
 57 H     0.02183   -0.01534   -0.01447
 58 H    -0.00851   -0.00127   -0.04438
 59 H    -0.00837   -0.00243    0.01520
 60 H    -0.00088    0.01041    0.00248
 61 H     0.00290    0.01281   -0.03594
 62 H     0.00772    0.01174   -0.01484
 63 H    -0.01336    0.00524   -0.06783
 64 H     0.00410    0.01308   -0.00643
 65 H    -0.01488    0.01255   -0.01070
 66 O     0.06000   -0.04817    0.01742
 67 O     0.04291   -0.03144   -0.00217
 68 O    -0.00484   -0.00910    0.07266
 69 O    -0.02112   -0.01843   -0.00222
 70 O     0.01129    0.01316    0.04134
 71 O     0.00746   -0.03306    0.05280
 72 O     0.03421    0.05769    0.06220
 73 O     0.00226   -0.01339    0.02892
 74 Cu   -0.00034    0.00018    0.04082
 75 Cu   -0.00512   -0.00309    0.04705
 76 Cu   -0.00133   -0.00416    0.03902
 77 Cu    0.00136   -0.00614    0.02348
 78 Cu   -0.04290   -0.00950   -0.08706
 79 Cu   -0.01338    0.03302    0.03654
 80 Cu    0.00520   -0.02439   -0.07443
 81 Cu   -0.01378    0.00238   -0.08580
 82 Cu   -0.00018    0.00014   -0.00445
 83 Cu   -0.00013   -0.00089   -0.00120
 84 Cu   -0.00028    0.00121   -0.00146
 85 Cu   -0.00091   -0.00066    0.00259
 86 Cu    0.00174    0.00049    0.00358
 87 Cu    0.00294    0.00029    0.00363
 88 Cu    0.00079    0.00025    0.00441
 89 Cu   -0.00021    0.00116    0.00181
 90 Cu    0.00000    0.00461    0.04881
 91 Cu    0.01090   -0.00044    0.03891
 92 Cu    0.00519    0.00541    0.03740
 93 Cu   -0.00633   -0.00088    0.03196
 94 Cu   -0.01318   -0.04050   -0.05056
 95 Cu   -0.00184    0.02280   -0.10349
 96 Cu   -0.01897    0.00433   -0.09397
 97 Cu    0.00041    0.00024    0.00085
 98 Cu    0.00057    0.00045    0.00218
 99 Cu    0.00073   -0.00029    0.00124
100 Cu   -0.00072   -0.00023   -0.00092
101 Cu    0.00103   -0.00011    0.00847
102 Cu    0.00140   -0.00051    0.00383
103 Cu    0.00208    0.00067   -0.00140
104 Cu   -0.00056    0.00120    0.04281
105 Cu    0.00137    0.00022    0.05185
106 Cu    0.00927    0.01526   -0.09268
107 Cu   -0.00151   -0.00717   -0.04319
108 Cu   -0.00043   -0.00004    0.00145
109 Cu   -0.00147    0.00044   -0.00112
110 Cu    0.00035    0.00142    0.00877
111 Cu    0.00120    0.00046    0.00420
112 Cu   -0.00411    0.00777    0.03941
113 Cu   -0.00297    0.00505    0.04996
114 Cu   -0.00936   -0.02961   -0.07661
115 Cu    0.00553   -0.00711   -0.08742
116 Cu   -0.00280   -0.00067   -0.03422
117 Cu    0.00218   -0.00053   -0.00327
118 Cu    0.00072    0.00128   -0.00261
119 Cu    0.00255   -0.00030    0.00162
120 Cu    0.00168   -0.00222    0.00156
121 Cu   -0.00328   -0.00193   -0.00322
122 H    -0.02697    0.04392   -0.02425
123 H     0.00007   -0.00004    0.00139
124 H     0.01935   -0.00070   -0.01209
125 H    -0.00064    0.00999   -0.00367
126 H    -0.00828    0.03290   -0.02833
127 H    -0.00294   -0.03078   -0.00397
128 H     0.00562    0.02392    0.00383
129 H    -0.03003    0.02924   -0.01539
130 H     0.01661   -0.00874   -0.00242
131 H    -0.01193   -0.00642   -0.06919
132 H     0.03390    0.03055   -0.00999
133 H     0.05832   -0.00424   -0.00235
134 H    -0.01862   -0.02132    0.05473
135 H     0.01048    0.00313   -0.01769
136 H     0.00211   -0.00141   -0.02179
137 H     0.00206    0.03151    0.00463
138 H    -0.02328    0.11857   -0.04181
139 O    -0.03131    0.02197    0.00956
140 O     0.00920    0.00427    0.03120
141 O    -0.02082   -0.00728    0.03617
142 O     0.01719   -0.04527   -0.00125
143 O    -0.00632    0.02139    0.06484
144 O    -0.07203    0.03097   -0.08374
145 O     0.02379    0.06175   -0.00778
146 O     0.02524   -0.16955    0.06254

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138598    1.486236   14.204333    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443134    3.693994   14.172438    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741803    1.485252   14.197833    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010005    3.699823   14.171776    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278488    4.445294   16.312882    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993470    2.209125   16.320760    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695589    4.448060   16.243518    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430897    2.208274   16.270404    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728531    5.932278   14.184310    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014071    8.154924   14.180270    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292073    5.908691   14.198185    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580143    8.156284   14.169856    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574813    6.661446   16.236866    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288641    8.863941   16.268469    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001017    6.661082   16.279631    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302065    1.475486   14.192138    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588183    3.700281   14.203868    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163916    4.449563   16.230369    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581444    2.207102   16.380986    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157569    5.930175   14.172957    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440919    8.151433   14.170558    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717351    8.888874   16.247656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432470    6.673461   16.276260    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145341    8.884016   16.243964    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321366    1.715353   19.822771    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247559    2.975453   17.216831    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808351    2.511442   20.015589    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054800    4.627465   19.729079    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206086    4.639768   18.644755    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717584    3.799773   19.692045    ( 0.0000,  0.0000,  0.0000)
  54 H      1.395074    4.685481   18.563343    ( 0.0000,  0.0000,  0.0000)
  55 H      4.851262    1.615278   20.301374    ( 0.0000,  0.0000,  0.0000)
  56 H      4.829698    3.194787   20.349304    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367450    5.985945   19.682105    ( 0.0000,  0.0000,  0.0000)
  58 H      7.480714    6.942605   18.613854    ( 0.0000,  0.0000,  0.0000)
  59 H      6.754551    6.912218   20.048575    ( 0.0000,  0.0000,  0.0000)
  60 H      3.071007    9.064013   19.675155    ( 0.0000,  0.0000,  0.0000)
  61 H      4.248993    9.076375   18.619403    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812367    8.263648   19.733126    ( 0.0000,  0.0000,  0.0000)
  63 H      1.269376    9.228281   18.591222    ( 0.0000,  0.0000,  0.0000)
  64 H      4.853484    6.057551   20.313259    ( 0.0000,  0.0000,  0.0000)
  65 H      4.850846    7.649211   20.322062    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731835    2.556905   19.561344    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059813    4.655855   19.627506    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323962    0.218334   19.582177    ( 0.0000,  0.0000,  0.0000)
  69 O      5.349112    2.402588   20.665940    ( 0.0000,  0.0000,  0.0000)
  70 O      7.703807    6.955124   19.582619    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079559    9.090897   19.599118    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305843    4.663452   19.558453    ( 0.0000,  0.0000,  0.0000)
  73 O      5.366535    6.852958   20.648189    ( 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     8.847793    1.487688   14.207460    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147797    3.698996   14.190986    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450454    1.485230   14.194867    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721761    3.699164   14.169158    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996132    4.447283   16.316085    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704837    2.207673   16.315137    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422203    4.450654   16.237100    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145779    2.204107   16.268614    ( 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    11.442401    5.933449   14.183563    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725607    8.155064   14.178845    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006351    5.909695   14.198082    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290600    8.155236   14.171440    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291259    6.657850   16.251199    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002725    8.860236   16.273540    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720377    6.662723   16.282679    ( 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    14.011120    1.471332   14.190057    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291327    3.696265   14.181720    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882044    4.454155   16.302562    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290412    2.208657   16.361128    ( 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     8.870773    5.921397   14.190303    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152110    8.152705   14.169303    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434755    8.889646   16.249297    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153448    6.681263   16.269481    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857466    8.884286   16.243934    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219710    1.750251   19.882855    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959330    2.971884   17.206134    ( 0.0000,  0.0000,  0.0000)
 124 H     14.335155    2.489918   20.039865    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628862    4.739813   19.631440    ( 0.0000,  0.0000,  0.0000)
 126 H     11.970003    4.746563   18.646748    ( 0.0000,  0.0000,  0.0000)
 127 H      8.646522    3.852145   19.658381    ( 0.0000,  0.0000,  0.0000)
 128 H     12.399801    1.571705   20.285635    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339705    3.164349   20.317956    ( 0.0000,  0.0000,  0.0000)
 130 H      8.673926    5.504164   19.690906    ( 0.0000,  0.0000,  0.0000)
 131 H     15.011186    6.879941   18.617985    ( 0.0000,  0.0000,  0.0000)
 132 H     13.781904    6.731489   20.310849    ( 0.0000,  0.0000,  0.0000)
 133 H     10.778499    8.947377   19.631327    ( 0.0000,  0.0000,  0.0000)
 134 H     12.029208    8.931983   18.626155    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622384    8.291534   19.696117    ( 0.0000,  0.0000,  0.0000)
 136 H      9.080314    9.343405   18.610646    ( 0.0000,  0.0000,  0.0000)
 137 H     12.293739    5.840642   20.176687    ( 0.0000,  0.0000,  0.0000)
 138 H     12.379982    7.585918   20.260038    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254933    2.553603   19.584666    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728798    4.765565   19.612096    ( 0.0000,  0.0000,  0.0000)
 141 O      9.209284    0.225203   19.575906    ( 0.0000,  0.0000,  0.0000)
 142 O     12.849980    2.380481   20.662431    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215975    6.843211   19.596123    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812987    8.916443   19.599950    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248328    4.686688   19.564776    ( 0.0000,  0.0000,  0.0000)
 146 O     12.807141    6.724073   20.649927    ( 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  02:53:41  -4.72   +inf  -537.303418    3             
iter:   2  02:54:38  -4.79  -3.35  -537.300702    3             
iter:   3  02:55:35  -5.66  -3.47  -537.294461    2             
iter:   4  02:56:32  -6.23  -4.00  -537.294197    3             
iter:   5  02:57:29  -6.45  -4.20  -537.294205    3             
iter:   6  02:58:26  -6.62  -4.23  -537.294244    2             
iter:   7  02:59:24  -7.42  -4.30  -537.294159    2             

Converged after 7 iterations.

Dipole moment: (88.518806, -35.569671, -0.729074) |e|*Ang

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

Kinetic:       -1209.120767
Potential:     +906.017182
External:        +0.000000
XC:            -255.501339
Entropy (-ST):   -1.055237
Local:          +21.838384
--------------------------
Free energy:   -537.821777
Extrapolated:  -537.294159

Fermi level: -2.63273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77211    0.40060
  0   592     -2.68399    0.31271
  0   593     -2.64006    0.25916
  0   594     -2.58745    0.19434

  1   591     -2.76471    0.39457
  1   592     -2.71018    0.34225
  1   593     -2.69385    0.32411
  1   594     -2.63530    0.25321


No gap

Forces in eV/Ang:
  0 Cu   -0.00120    0.00021    0.04026
  1 Cu   -0.00499   -0.00028    0.05126
  2 Cu    0.00134   -0.00782    0.04394
  3 Cu    0.00689   -0.00145    0.02979
  4 Cu   -0.01705   -0.02295   -0.11896
  5 Cu   -0.00681    0.03047    0.03861
  6 Cu    0.02705   -0.00774   -0.02331
  7 Cu   -0.01043    0.00416   -0.07491
  8 Cu   -0.00003    0.00118   -0.00287
  9 Cu    0.00015   -0.00062   -0.00114
 10 Cu   -0.00056   -0.00014   -0.00040
 11 Cu    0.00007    0.00044   -0.00076
 12 Cu   -0.00211    0.00243    0.00020
 13 Cu   -0.00327   -0.00213    0.00346
 14 Cu   -0.00210    0.00004    0.00748
 15 Cu   -0.00211    0.00047    0.01085
 16 Cu   -0.00045    0.00504    0.05112
 17 Cu    0.00875    0.00007    0.03894
 18 Cu    0.00749    0.00148    0.03942
 19 Cu   -0.00521   -0.00368    0.03719
 20 Cu   -0.01489   -0.04186   -0.04479
 21 Cu   -0.00220    0.02159   -0.10240
 22 Cu   -0.00849   -0.00411   -0.04506
 23 Cu    0.00167   -0.00028    0.00124
 24 Cu    0.00165    0.00055    0.00014
 25 Cu    0.00019    0.00213   -0.00089
 26 Cu   -0.00069   -0.00062    0.00047
 27 Cu   -0.00037    0.00328    0.00359
 28 Cu    0.00096   -0.00359    0.00233
 29 Cu    0.00027    0.00125    0.00033
 30 Cu    0.00587    0.00247    0.04855
 31 Cu    0.00356   -0.00441    0.05257
 32 Cu    0.00916    0.01873   -0.08708
 33 Cu   -0.00321   -0.02111   -0.09049
 34 Cu    0.00038   -0.00130   -0.00059
 35 Cu   -0.00013   -0.00072   -0.00260
 36 Cu   -0.00016    0.00095    0.01515
 37 Cu   -0.00317   -0.00214   -0.00004
 38 Cu   -0.00441    0.00792    0.04278
 39 Cu   -0.00359    0.00636    0.05497
 40 Cu   -0.00925   -0.00167   -0.11010
 41 Cu    0.00881   -0.00659   -0.08625
 42 Cu    0.00936    0.00526   -0.06698
 43 Cu    0.00039    0.00065    0.00039
 44 Cu    0.00198    0.00004    0.00019
 45 Cu   -0.00000   -0.00084    0.00732
 46 Cu    0.00016   -0.00072    0.01250
 47 Cu   -0.00085    0.00057    0.01258
 48 H     0.00041    0.00200    0.00255
 49 H    -0.00148    0.00102   -0.00186
 50 H     0.00341   -0.00150   -0.00338
 51 H    -0.01139    0.00002    0.01472
 52 H     0.00730    0.00575   -0.00631
 53 H    -0.01877   -0.02523   -0.00285
 54 H    -0.01026   -0.00303   -0.01623
 55 H    -0.00361    0.00681    0.00418
 56 H    -0.00847    0.01123   -0.00275
 57 H     0.00818   -0.00618   -0.01097
 58 H     0.00050    0.00127   -0.02662
 59 H     0.00001   -0.00066    0.01175
 60 H     0.01042    0.00929    0.00530
 61 H     0.00057    0.00208   -0.01453
 62 H     0.00306    0.00297   -0.00743
 63 H    -0.01036    0.00021   -0.03609
 64 H    -0.00122    0.00068   -0.00860
 65 H    -0.00510    0.00621   -0.00599
 66 O     0.03552   -0.02180    0.02014
 67 O     0.02293   -0.01550    0.00649
 68 O    -0.00234   -0.00037    0.03901
 69 O    -0.00825   -0.00982    0.00729
 70 O     0.01155    0.00610    0.02719
 71 O    -0.00202   -0.02929    0.03789
 72 O     0.02718    0.03730    0.02407
 73 O     0.00294   -0.00282    0.02451
 74 Cu    0.00004    0.00073    0.04236
 75 Cu   -0.00471   -0.00287    0.04933
 76 Cu   -0.00089   -0.00387    0.04162
 77 Cu    0.00182   -0.00589    0.02568
 78 Cu   -0.04289   -0.00860   -0.08749
 79 Cu   -0.01396    0.03378    0.03642
 80 Cu    0.00548   -0.02444   -0.07421
 81 Cu   -0.01305    0.00369   -0.08711
 82 Cu   -0.00226   -0.00154   -0.00256
 83 Cu   -0.00064    0.00076   -0.00157
 84 Cu   -0.00117   -0.00114   -0.00003
 85 Cu   -0.00113   -0.00012   -0.00008
 86 Cu    0.00101    0.00430    0.00885
 87 Cu    0.00375    0.00059   -0.00384
 88 Cu    0.00145    0.00544    0.00814
 89 Cu   -0.00123   -0.00140   -0.00586
 90 Cu    0.00002    0.00397    0.05054
 91 Cu    0.01094   -0.00033    0.04061
 92 Cu    0.00545    0.00490    0.03928
 93 Cu   -0.00601   -0.00098    0.03311
 94 Cu   -0.01227   -0.04018   -0.05246
 95 Cu   -0.00179    0.02140   -0.10492
 96 Cu   -0.01843    0.00320   -0.09490
 97 Cu    0.00012    0.00026    0.00498
 98 Cu   -0.00007   -0.00056    0.00584
 99 Cu   -0.00073    0.00057    0.00395
100 Cu   -0.00040    0.00060    0.00057
101 Cu   -0.00231    0.00059    0.02098
102 Cu    0.00146   -0.00372    0.01020
103 Cu   -0.00084    0.00049    0.01799
104 Cu   -0.00035    0.00180    0.04445
105 Cu    0.00089    0.00021    0.05455
106 Cu    0.01016    0.01641   -0.09264
107 Cu   -0.00290   -0.00632   -0.04202
108 Cu    0.00070   -0.00041   -0.00050
109 Cu   -0.00051   -0.00082   -0.00169
110 Cu    0.00047    0.00398    0.00236
111 Cu    0.00256   -0.00005    0.00767
112 Cu   -0.00386    0.00746    0.04232
113 Cu   -0.00276    0.00476    0.05216
114 Cu   -0.01076   -0.03029   -0.07550
115 Cu    0.00488   -0.00690   -0.08902
116 Cu   -0.00423   -0.00154   -0.03415
117 Cu    0.00002    0.00185   -0.00031
118 Cu   -0.00089   -0.00067    0.00098
119 Cu   -0.00035   -0.00548   -0.00243
120 Cu    0.00218    0.00062    0.00574
121 Cu   -0.00283   -0.00454   -0.00592
122 H    -0.01311    0.02570   -0.01160
123 H     0.00155    0.00013    0.00338
124 H     0.01088    0.00033   -0.00334
125 H     0.00952    0.00594   -0.00467
126 H    -0.00560    0.00743   -0.02473
127 H     0.00492   -0.01680   -0.00779
128 H     0.00593    0.01365    0.00142
129 H    -0.00837    0.00454   -0.00338
130 H     0.01762   -0.00259   -0.00180
131 H     0.00312   -0.00569   -0.03821
132 H     0.01762    0.01492   -0.00891
133 H     0.03001   -0.00322   -0.00195
134 H    -0.00928   -0.00074    0.01194
135 H     0.01048    0.00074   -0.01327
136 H    -0.00299    0.00201   -0.01946
137 H    -0.00323    0.01136   -0.00490
138 H    -0.01314    0.06438   -0.02719
139 O     0.00227    0.01044    0.00847
140 O    -0.01317   -0.02744    0.02180
141 O    -0.02259   -0.01178    0.03459
142 O     0.00880   -0.02369   -0.00262
143 O    -0.00317    0.01465    0.03537
144 O    -0.04290    0.02857   -0.03127
145 O     0.01947    0.04726   -0.00507
146 O     0.02259   -0.09050    0.02456

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138648    1.486220   14.204403    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443179    3.693955   14.172388    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741880    1.485251   14.197780    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010032    3.699731   14.171804    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278486    4.445289   16.313286    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993681    2.209342   16.320926    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695650    4.448167   16.243782    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431022    2.208290   16.270443    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728372    5.932278   14.184370    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013969    8.154929   14.180259    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291881    5.908620   14.198029    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580048    8.156261   14.169705    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574702    6.661364   16.237114    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288577    8.863945   16.268541    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000813    6.661077   16.279772    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302044    1.475463   14.192114    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588160    3.700339   14.204116    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163943    4.449550   16.230362    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581616    2.207153   16.381085    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157652    5.930167   14.172843    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440953    8.151419   14.170666    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717257    8.888963   16.247679    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432366    6.673462   16.276439    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145394    8.883958   16.244045    ( 0.0000,  0.0000,  0.0000)
  48 H      0.322004    1.715344   19.823134    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247749    2.975491   17.217119    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808050    2.511017   20.016688    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054960    4.627264   19.730160    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206830    4.640253   18.645175    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717692    3.799475   19.692318    ( 0.0000,  0.0000,  0.0000)
  54 H      1.395372    4.685422   18.563138    ( 0.0000,  0.0000,  0.0000)
  55 H      4.851896    1.615844   20.301782    ( 0.0000,  0.0000,  0.0000)
  56 H      4.830513    3.195030   20.350992    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367171    5.985370   19.682185    ( 0.0000,  0.0000,  0.0000)
  58 H      7.481789    6.942801   18.613576    ( 0.0000,  0.0000,  0.0000)
  59 H      6.754504    6.912043   20.048627    ( 0.0000,  0.0000,  0.0000)
  60 H      3.071550    9.064115   19.675882    ( 0.0000,  0.0000,  0.0000)
  61 H      4.249422    9.075002   18.619410    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812580    8.263625   19.733534    ( 0.0000,  0.0000,  0.0000)
  63 H      1.269457    9.228021   18.591344    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854252    6.058070   20.313560    ( 0.0000,  0.0000,  0.0000)
  65 H      4.852116    7.649798   20.322313    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731959    2.556589   19.561688    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060490    4.654369   19.627954    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324097    0.218149   19.582889    ( 0.0000,  0.0000,  0.0000)
  69 O      5.349707    2.402409   20.666645    ( 0.0000,  0.0000,  0.0000)
  70 O      7.704090    6.955840   19.582826    ( 0.0000,  0.0000,  0.0000)
  71 O      4.080252    9.090102   19.599546    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306262    4.663946   19.559070    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367268    6.852959   20.648644    ( 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     8.847796    1.487762   14.207257    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147670    3.698985   14.190941    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450492    1.485496   14.194634    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721781    3.699209   14.169245    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996294    4.447103   16.316041    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704878    2.207658   16.315260    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422197    4.450648   16.236926    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145871    2.204148   16.268709    ( 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    11.442275    5.933474   14.183203    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725685    8.155135   14.178477    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006496    5.909567   14.197821    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290686    8.155242   14.171272    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291337    6.657781   16.250917    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002811    8.860321   16.273203    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720536    6.662691   16.281734    ( 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    14.011186    1.471423   14.190034    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291404    3.696252   14.181676    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882119    4.454207   16.303029    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290453    2.208633   16.361294    ( 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     8.870677    5.921283   14.190172    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151968    8.152775   14.169044    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434860    8.889694   16.248599    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153486    6.681143   16.269289    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857498    8.884308   16.243908    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220018    1.750656   19.883317    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959299    2.971767   17.206198    ( 0.0000,  0.0000,  0.0000)
 124 H     14.335402    2.489497   20.040299    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628424    4.737128   19.631189    ( 0.0000,  0.0000,  0.0000)
 126 H     11.970080    4.742724   18.646591    ( 0.0000,  0.0000,  0.0000)
 127 H      8.646220    3.851664   19.657702    ( 0.0000,  0.0000,  0.0000)
 128 H     12.400605    1.571942   20.285281    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339654    3.164563   20.317417    ( 0.0000,  0.0000,  0.0000)
 130 H      8.674181    5.504108   19.690545    ( 0.0000,  0.0000,  0.0000)
 131 H     15.013128    6.879958   18.616931    ( 0.0000,  0.0000,  0.0000)
 132 H     13.780426    6.731192   20.311332    ( 0.0000,  0.0000,  0.0000)
 133 H     10.778889    8.948724   19.631028    ( 0.0000,  0.0000,  0.0000)
 134 H     12.028631    8.935702   18.625817    ( 0.0000,  0.0000,  0.0000)
 135 H      8.623175    8.291646   19.696345    ( 0.0000,  0.0000,  0.0000)
 136 H      9.079824    9.343752   18.611075    ( 0.0000,  0.0000,  0.0000)
 137 H     12.292393    5.839931   20.176387    ( 0.0000,  0.0000,  0.0000)
 138 H     12.378842    7.585951   20.259621    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254710    2.553555   19.584708    ( 0.0000,  0.0000,  0.0000)
 140 O     11.729065    4.762716   19.611947    ( 0.0000,  0.0000,  0.0000)
 141 O      9.209362    0.225692   19.576265    ( 0.0000,  0.0000,  0.0000)
 142 O     12.850312    2.380334   20.662619    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215040    6.842738   19.596332    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812574    8.916828   19.598822    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248428    4.686677   19.564295    ( 0.0000,  0.0000,  0.0000)
 146 O     12.805260    6.722000   20.650154    ( 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  03:00:59  -4.76   +inf  -537.304772    3             
iter:   2  03:01:56  -4.73  -3.32  -537.301621    2             
iter:   3  03:02:53  -5.56  -3.46  -537.294096    2             
iter:   4  03:03:50  -6.19  -4.01  -537.293936    2             
iter:   5  03:04:47  -6.18  -4.26  -537.294073    3             
iter:   6  03:05:44  -7.12  -4.24  -537.293936    2             
iter:   7  03:06:41  -7.12  -4.34  -537.293844    2             
iter:   8  03:07:39  -7.23  -4.53  -537.293815    2             
iter:   9  03:08:36  -8.20  -4.83  -537.293809    2             

Converged after 9 iterations.

Dipole moment: (88.540942, -35.712354, -0.726007) |e|*Ang

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

Kinetic:       -1209.159548
Potential:     +906.010648
External:        +0.000000
XC:            -255.463805
Entropy (-ST):   -1.055370
Local:          +21.846582
--------------------------
Free energy:   -537.821494
Extrapolated:  -537.293809

Fermi level: -2.63245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77162    0.40044
  0   592     -2.68385    0.31288
  0   593     -2.63983    0.25922
  0   594     -2.58726    0.19446

  1   591     -2.76435    0.39451
  1   592     -2.70995    0.34230
  1   593     -2.69345    0.32397
  1   594     -2.63500    0.25319


No gap

Forces in eV/Ang:
  0 Cu   -0.00067    0.00005    0.03690
  1 Cu   -0.00487   -0.00050    0.04794
  2 Cu    0.00155   -0.00821    0.04131
  3 Cu    0.00738   -0.00132    0.02691
  4 Cu   -0.01717   -0.02280   -0.12127
  5 Cu   -0.00691    0.02989    0.03741
  6 Cu    0.02721   -0.00790   -0.02573
  7 Cu   -0.01056    0.00393   -0.07749
  8 Cu   -0.00059    0.00087   -0.00244
  9 Cu    0.00009    0.00009   -0.00021
 10 Cu   -0.00088   -0.00027    0.00105
 11 Cu   -0.00048    0.00078    0.00158
 12 Cu   -0.00133    0.00151   -0.00249
 13 Cu   -0.00085   -0.00175   -0.00094
 14 Cu   -0.00011   -0.00003   -0.00180
 15 Cu   -0.00084    0.00038    0.00084
 16 Cu   -0.00052    0.00525    0.04760
 17 Cu    0.00878    0.00038    0.03594
 18 Cu    0.00771    0.00172    0.03611
 19 Cu   -0.00496   -0.00353    0.03378
 20 Cu   -0.01521   -0.04155   -0.04810
 21 Cu   -0.00311    0.02173   -0.10507
 22 Cu   -0.00806   -0.00417   -0.04811
 23 Cu    0.00088   -0.00020    0.00226
 24 Cu    0.00059    0.00027    0.00126
 25 Cu   -0.00046    0.00188    0.00186
 26 Cu   -0.00062   -0.00035    0.00176
 27 Cu   -0.00089    0.00252   -0.00066
 28 Cu    0.00120   -0.00234   -0.00098
 29 Cu    0.00078    0.00106   -0.00496
 30 Cu    0.00594    0.00223    0.04537
 31 Cu    0.00342   -0.00478    0.04940
 32 Cu    0.00945    0.01868   -0.09019
 33 Cu   -0.00348   -0.02066   -0.09174
 34 Cu    0.00046   -0.00072    0.00147
 35 Cu    0.00005   -0.00147   -0.00042
 36 Cu    0.00060    0.00027    0.00194
 37 Cu   -0.00176   -0.00162   -0.00063
 38 Cu   -0.00419    0.00837    0.04022
 39 Cu   -0.00338    0.00626    0.05203
 40 Cu   -0.00966   -0.00213   -0.11147
 41 Cu    0.00821   -0.00663   -0.08830
 42 Cu    0.00883    0.00567   -0.06877
 43 Cu    0.00023    0.00103   -0.00028
 44 Cu    0.00128   -0.00049    0.00005
 45 Cu    0.00181   -0.00115   -0.00035
 46 Cu    0.00219   -0.00030    0.00188
 47 Cu   -0.00069    0.00095    0.00138
 48 H    -0.01064    0.01567   -0.00373
 49 H    -0.00134    0.00070   -0.00347
 50 H     0.02050    0.00157   -0.01560
 51 H     0.00678    0.00032    0.00440
 52 H     0.00144    0.00234   -0.00659
 53 H    -0.01155   -0.01014   -0.00363
 54 H    -0.01189   -0.00207    0.01319
 55 H    -0.01343   -0.00854   -0.00394
 56 H    -0.01146    0.01250   -0.01139
 57 H     0.00344    0.00399   -0.00693
 58 H    -0.00216    0.00136   -0.01382
 59 H     0.00367    0.00146    0.00812
 60 H     0.01487    0.00694    0.00193
 61 H    -0.00355    0.00727   -0.00004
 62 H    -0.00284   -0.00512   -0.00462
 63 H    -0.00853   -0.00025   -0.01421
 64 H    -0.01091   -0.01145   -0.01347
 65 H    -0.00603   -0.00366   -0.00344
 66 O    -0.00641   -0.00355    0.01826
 67 O    -0.00066   -0.00069    0.00989
 68 O    -0.00059    0.01310    0.00625
 69 O     0.00514    0.00028    0.01408
 70 O    -0.00175   -0.00338    0.01506
 71 O    -0.00434   -0.01386    0.01505
 72 O     0.00977    0.00893   -0.01528
 73 O     0.00076    0.01873    0.02587
 74 Cu   -0.00029    0.00018    0.04058
 75 Cu   -0.00514   -0.00305    0.04728
 76 Cu   -0.00101   -0.00428    0.03902
 77 Cu    0.00161   -0.00615    0.02361
 78 Cu   -0.04247   -0.00816   -0.08868
 79 Cu   -0.01317    0.03340    0.03393
 80 Cu    0.00495   -0.02399   -0.07503
 81 Cu   -0.01322    0.00323   -0.08834
 82 Cu   -0.00091   -0.00103   -0.00018
 83 Cu    0.00046    0.00020   -0.00001
 84 Cu   -0.00057   -0.00109    0.00132
 85 Cu   -0.00090   -0.00062    0.00014
 86 Cu   -0.00121    0.00002   -0.00065
 87 Cu    0.00131   -0.00039   -0.00507
 88 Cu    0.00035    0.00091    0.00179
 89 Cu   -0.00037   -0.00173   -0.00542
 90 Cu   -0.00012    0.00458    0.04875
 91 Cu    0.01080   -0.00042    0.03875
 92 Cu    0.00530    0.00538    0.03743
 93 Cu   -0.00629   -0.00087    0.03167
 94 Cu   -0.01260   -0.04077   -0.05371
 95 Cu   -0.00167    0.02193   -0.10601
 96 Cu   -0.01875    0.00385   -0.09610
 97 Cu    0.00122   -0.00025    0.00403
 98 Cu    0.00014    0.00020    0.00421
 99 Cu   -0.00058    0.00058    0.00207
100 Cu   -0.00063    0.00029   -0.00033
101 Cu   -0.00158    0.00141    0.00650
102 Cu   -0.00076   -0.00072    0.00143
103 Cu   -0.00199    0.00129    0.00574
104 Cu   -0.00068    0.00121    0.04269
105 Cu    0.00104    0.00027    0.05203
106 Cu    0.00962    0.01589   -0.09356
107 Cu   -0.00249   -0.00631   -0.04416
108 Cu   -0.00024    0.00003    0.00044
109 Cu   -0.00125   -0.00072   -0.00147
110 Cu    0.00013    0.00092    0.00041
111 Cu   -0.00034   -0.00015   -0.00043
112 Cu   -0.00391    0.00777    0.03965
113 Cu   -0.00282    0.00506    0.04990
114 Cu   -0.00981   -0.03018   -0.07896
115 Cu    0.00541   -0.00684   -0.09139
116 Cu   -0.00334   -0.00128   -0.03669
117 Cu    0.00056    0.00151    0.00084
118 Cu    0.00092    0.00020    0.00089
119 Cu   -0.00089   -0.00079   -0.00368
120 Cu    0.00089    0.00163   -0.00044
121 Cu   -0.00219   -0.00200   -0.00771
122 H    -0.00470    0.00913   -0.00741
123 H     0.00093   -0.00001    0.00237
124 H     0.00152    0.00225   -0.00059
125 H     0.01980    0.01570   -0.00599
126 H    -0.00554    0.01981   -0.02516
127 H     0.01296   -0.00371   -0.00668
128 H    -0.00227    0.00288    0.00072
129 H     0.00578   -0.01391    0.00722
130 H     0.01580    0.00235    0.00076
131 H    -0.00372   -0.00460   -0.01007
132 H     0.01274    0.00422   -0.01035
133 H     0.00753   -0.00731   -0.00212
134 H    -0.00203   -0.01510   -0.01442
135 H     0.00507   -0.00087   -0.01141
136 H    -0.00063    0.00267   -0.02138
137 H     0.00268    0.00314   -0.01101
138 H     0.00173    0.02126   -0.00885
139 O     0.02463   -0.00931    0.00709
140 O    -0.03974    0.00100    0.02166
141 O    -0.01659   -0.00883    0.02929
142 O    -0.01158    0.01673   -0.00936
143 O     0.00502    0.00428    0.00311
144 O    -0.01209    0.00837    0.01255
145 O     0.00511    0.01498    0.00122
146 O     0.01630    0.00216    0.00591

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138608    1.486233   14.204347    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443143    3.693986   14.172428    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741818    1.485252   14.197823    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010010    3.699805   14.171782    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278487    4.445293   16.312962    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993512    2.209168   16.320793    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695601    4.448081   16.243570    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430922    2.208277   16.270412    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728500    5.932278   14.184322    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014051    8.154925   14.180267    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292035    5.908677   14.198154    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580124    8.156280   14.169826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574791    6.661430   16.236915    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288628    8.863942   16.268483    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000977    6.661081   16.279659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302061    1.475482   14.192133    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588179    3.700293   14.203917    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163921    4.449560   16.230368    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581478    2.207112   16.381005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157585    5.930173   14.172934    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440926    8.151431   14.170579    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717333    8.888891   16.247660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432450    6.673461   16.276295    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145351    8.884005   16.243980    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321492    1.715351   19.822843    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247597    2.975461   17.216888    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808291    2.511358   20.015806    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054831    4.627425   19.729293    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206233    4.639864   18.644838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717605    3.799714   19.692099    ( 0.0000,  0.0000,  0.0000)
  54 H      1.395133    4.685469   18.563303    ( 0.0000,  0.0000,  0.0000)
  55 H      4.851387    1.615390   20.301455    ( 0.0000,  0.0000,  0.0000)
  56 H      4.829859    3.194835   20.349637    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367395    5.985831   19.682121    ( 0.0000,  0.0000,  0.0000)
  58 H      7.480926    6.942644   18.613799    ( 0.0000,  0.0000,  0.0000)
  59 H      6.754542    6.912183   20.048585    ( 0.0000,  0.0000,  0.0000)
  60 H      3.071114    9.064033   19.675298    ( 0.0000,  0.0000,  0.0000)
  61 H      4.249078    9.076104   18.619405    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812409    8.263644   19.733206    ( 0.0000,  0.0000,  0.0000)
  63 H      1.269392    9.228230   18.591246    ( 0.0000,  0.0000,  0.0000)
  64 H      4.853636    6.057654   20.313319    ( 0.0000,  0.0000,  0.0000)
  65 H      4.851097    7.649327   20.322112    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731860    2.556843   19.561412    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059946    4.655562   19.627595    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323989    0.218298   19.582318    ( 0.0000,  0.0000,  0.0000)
  69 O      5.349230    2.402553   20.666079    ( 0.0000,  0.0000,  0.0000)
  70 O      7.703863    6.955266   19.582660    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079696    9.090740   19.599202    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305926    4.663550   19.558575    ( 0.0000,  0.0000,  0.0000)
  73 O      5.366680    6.852958   20.648279    ( 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     8.847794    1.487703   14.207420    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147772    3.698994   14.190977    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450461    1.485282   14.194821    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721765    3.699173   14.169175    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996164    4.447248   16.316076    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704845    2.207670   16.315161    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422202    4.450653   16.237066    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145797    2.204115   16.268633    ( 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    11.442376    5.933454   14.183492    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725623    8.155078   14.178772    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006379    5.909670   14.198030    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290617    8.155237   14.171407    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291275    6.657836   16.251143    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002742    8.860252   16.273473    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720408    6.662717   16.282493    ( 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    14.011133    1.471350   14.190052    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291342    3.696263   14.181711    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882059    4.454165   16.302654    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290420    2.208653   16.361161    ( 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     8.870754    5.921375   14.190277    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152082    8.152719   14.169252    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434776    8.889656   16.249159    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153456    6.681239   16.269443    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857472    8.884290   16.243929    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219771    1.750331   19.882946    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959324    2.971861   17.206147    ( 0.0000,  0.0000,  0.0000)
 124 H     14.335204    2.489835   20.039950    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628775    4.739283   19.631390    ( 0.0000,  0.0000,  0.0000)
 126 H     11.970018    4.745805   18.646717    ( 0.0000,  0.0000,  0.0000)
 127 H      8.646463    3.852050   19.658247    ( 0.0000,  0.0000,  0.0000)
 128 H     12.399959    1.571752   20.285565    ( 0.0000,  0.0000,  0.0000)
 129 H     12.339695    3.164392   20.317849    ( 0.0000,  0.0000,  0.0000)
 130 H      8.673976    5.504153   19.690835    ( 0.0000,  0.0000,  0.0000)
 131 H     15.011569    6.879944   18.617777    ( 0.0000,  0.0000,  0.0000)
 132 H     13.781612    6.731431   20.310945    ( 0.0000,  0.0000,  0.0000)
 133 H     10.778576    8.947643   19.631268    ( 0.0000,  0.0000,  0.0000)
 134 H     12.029094    8.932718   18.626088    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622540    8.291556   19.696162    ( 0.0000,  0.0000,  0.0000)
 136 H      9.080217    9.343473   18.610731    ( 0.0000,  0.0000,  0.0000)
 137 H     12.293473    5.840502   20.176628    ( 0.0000,  0.0000,  0.0000)
 138 H     12.379757    7.585924   20.259956    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254889    2.553593   19.584674    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728851    4.765002   19.612066    ( 0.0000,  0.0000,  0.0000)
 141 O      9.209300    0.225300   19.575977    ( 0.0000,  0.0000,  0.0000)
 142 O     12.850046    2.380452   20.662468    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215790    6.843118   19.596164    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812905    8.916519   19.599728    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248348    4.686686   19.564681    ( 0.0000,  0.0000,  0.0000)
 146 O     12.806769    6.723664   20.649972    ( 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  03:10:11  -5.23   +inf  -537.296550    3             
iter:   2  03:11:08  -5.51  -3.66  -537.295250    3             
iter:   3  03:12:05  -6.22  -3.84  -537.294454    2             
iter:   4  03:13:02  -6.44  -4.13  -537.294207    3             
iter:   5  03:13:59  -6.49  -4.46  -537.294044    2             
iter:   6  03:14:56  -7.19  -4.29  -537.294021    2             
iter:   7  03:15:53  -6.92  -4.58  -537.294095    2             
iter:   8  03:16:50  -7.64  -4.91  -537.294120    2             

Converged after 8 iterations.

Dipole moment: (88.523385, -35.597960, -0.728514) |e|*Ang

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

Kinetic:       -1209.737439
Potential:     +906.554472
External:        +0.000000
XC:            -255.439625
Entropy (-ST):   -1.055250
Local:          +21.856097
--------------------------
Free energy:   -537.821745
Extrapolated:  -537.294120

Fermi level: -2.63303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77234    0.40054
  0   592     -2.68430    0.31272
  0   593     -2.64046    0.25928
  0   594     -2.58787    0.19449

  1   591     -2.76497    0.39454
  1   592     -2.71051    0.34229
  1   593     -2.69403    0.32397
  1   594     -2.63556    0.25317


No gap

Forces in eV/Ang:
  0 Cu   -0.00116    0.00021    0.03856
  1 Cu   -0.00503   -0.00034    0.04986
  2 Cu    0.00111   -0.00793    0.04285
  3 Cu    0.00679   -0.00141    0.02861
  4 Cu   -0.01728   -0.02296   -0.12011
  5 Cu   -0.00701    0.03027    0.03790
  6 Cu    0.02721   -0.00793   -0.02461
  7 Cu   -0.01049    0.00415   -0.07592
  8 Cu   -0.00049    0.00075   -0.00080
  9 Cu   -0.00056   -0.00036    0.00047
 10 Cu   -0.00085   -0.00036    0.00131
 11 Cu   -0.00054   -0.00019    0.00088
 12 Cu   -0.00256    0.00204    0.00392
 13 Cu   -0.00209   -0.00037    0.00312
 14 Cu   -0.00068    0.00062    0.00280
 15 Cu   -0.00100    0.00067    0.00449
 16 Cu   -0.00038    0.00513    0.04943
 17 Cu    0.00897    0.00021    0.03786
 18 Cu    0.00742    0.00159    0.03796
 19 Cu   -0.00511   -0.00364    0.03564
 20 Cu   -0.01477   -0.04163   -0.04631
 21 Cu   -0.00251    0.02178   -0.10402
 22 Cu   -0.00785   -0.00393   -0.04674
 23 Cu   -0.00038    0.00016    0.00330
 24 Cu   -0.00009    0.00072    0.00125
 25 Cu   -0.00125    0.00162   -0.00025
 26 Cu   -0.00058   -0.00017   -0.00026
 27 Cu   -0.00077    0.00194    0.00552
 28 Cu   -0.00001   -0.00278    0.00451
 29 Cu   -0.00207    0.00084    0.00135
 30 Cu    0.00601    0.00243    0.04736
 31 Cu    0.00385   -0.00454    0.05113
 32 Cu    0.00986    0.01876   -0.08820
 33 Cu   -0.00372   -0.02070   -0.09104
 34 Cu   -0.00005   -0.00108    0.00023
 35 Cu    0.00031   -0.00101   -0.00071
 36 Cu   -0.00024    0.00077    0.00277
 37 Cu   -0.00095   -0.00159    0.00442
 38 Cu   -0.00466    0.00810    0.04169
 39 Cu   -0.00381    0.00635    0.05357
 40 Cu   -0.01009   -0.00206   -0.11060
 41 Cu    0.00845   -0.00656   -0.08737
 42 Cu    0.00858    0.00550   -0.06773
 43 Cu   -0.00029    0.00100    0.00150
 44 Cu    0.00107   -0.00042    0.00265
 45 Cu   -0.00038   -0.00198    0.00336
 46 Cu    0.00055    0.00008    0.00628
 47 Cu   -0.00035   -0.00045    0.00471
 48 H    -0.00522    0.00386   -0.00167
 49 H    -0.00198    0.00090   -0.00376
 50 H     0.00751    0.00099   -0.01083
 51 H    -0.00936    0.00158    0.00653
 52 H     0.00224    0.00189   -0.00929
 53 H    -0.01865   -0.02217   -0.00379
 54 H    -0.01165   -0.00238   -0.01215
 55 H    -0.00787    0.00304    0.00116
 56 H    -0.01033    0.00839   -0.01322
 57 H     0.01093   -0.00172   -0.00935
 58 H    -0.00630    0.00019   -0.02433
 59 H    -0.00121    0.00042    0.01041
 60 H     0.00855    0.00768    0.00088
 61 H    -0.00195    0.01190   -0.01245
 62 H     0.00030    0.00039   -0.00889
 63 H    -0.01031    0.00223   -0.03268
 64 H    -0.00695   -0.00370   -0.01180
 65 H    -0.01079    0.00072   -0.00618
 66 O     0.01374   -0.01982    0.01681
 67 O     0.01343   -0.01065    0.00383
 68 O    -0.00203    0.00624    0.02570
 69 O    -0.00285   -0.00530    0.00918
 70 O     0.00087    0.00158    0.02217
 71 O     0.00102   -0.01934    0.02472
 72 O     0.01621    0.02382    0.00734
 73 O     0.00172    0.01044    0.02731
 74 Cu    0.00013    0.00063    0.04187
 75 Cu   -0.00496   -0.00298    0.04833
 76 Cu   -0.00065   -0.00384    0.04071
 77 Cu    0.00209   -0.00596    0.02492
 78 Cu   -0.04274   -0.00879   -0.08782
 79 Cu   -0.01340    0.03374    0.03564
 80 Cu    0.00501   -0.02446   -0.07464
 81 Cu   -0.01328    0.00341   -0.08733
 82 Cu   -0.00078   -0.00095   -0.00274
 83 Cu    0.00022    0.00038   -0.00119
 84 Cu   -0.00031   -0.00045   -0.00040
 85 Cu   -0.00038   -0.00003    0.00131
 86 Cu    0.00064    0.00137    0.00174
 87 Cu    0.00146   -0.00137    0.00399
 88 Cu    0.00163    0.00077    0.00535
 89 Cu    0.00070   -0.00100    0.00318
 90 Cu   -0.00025    0.00417    0.04995
 91 Cu    0.01059   -0.00033    0.04000
 92 Cu    0.00562    0.00490    0.03870
 93 Cu   -0.00607   -0.00096    0.03275
 94 Cu   -0.01273   -0.04044   -0.05222
 95 Cu   -0.00181    0.02176   -0.10472
 96 Cu   -0.01888    0.00360   -0.09499
 97 Cu    0.00103    0.00023    0.00344
 98 Cu    0.00058   -0.00026    0.00436
 99 Cu    0.00013    0.00034    0.00321
100 Cu   -0.00076   -0.00002    0.00114
101 Cu   -0.00024    0.00086    0.00785
102 Cu    0.00013   -0.00068    0.00534
103 Cu    0.00056    0.00163    0.00212
104 Cu   -0.00062    0.00161    0.04386
105 Cu    0.00068    0.00016    0.05345
106 Cu    0.00936    0.01599   -0.09304
107 Cu   -0.00190   -0.00657   -0.04300
108 Cu    0.00034   -0.00011    0.00127
109 Cu   -0.00102   -0.00018   -0.00026
110 Cu    0.00045    0.00215    0.00647
111 Cu    0.00134   -0.00039    0.00277
112 Cu   -0.00348    0.00747    0.04129
113 Cu   -0.00243    0.00483    0.05130
114 Cu   -0.00978   -0.03004   -0.07654
115 Cu    0.00528   -0.00692   -0.08906
116 Cu   -0.00337   -0.00147   -0.03489
117 Cu    0.00129    0.00106   -0.00085
118 Cu    0.00073    0.00007   -0.00021
119 Cu    0.00160   -0.00070    0.00544
120 Cu    0.00137    0.00073    0.00199
121 Cu   -0.00222   -0.00310   -0.00190
122 H    -0.01246    0.02013   -0.01425
123 H     0.00053    0.00016    0.00240
124 H     0.00687    0.00144   -0.00564
125 H     0.01310    0.01622   -0.00544
126 H    -0.00656    0.03078   -0.02746
127 H     0.00822   -0.01236   -0.00485
128 H    -0.00170    0.00878    0.00143
129 H    -0.00685    0.00062   -0.00053
130 H     0.01556   -0.00123    0.00009
131 H    -0.01035   -0.00498   -0.02967
132 H     0.02195    0.01309   -0.01079
133 H     0.02550   -0.00700   -0.00275
134 H    -0.00792   -0.02358    0.01070
135 H     0.00584    0.00074   -0.01393
136 H     0.00193    0.00079   -0.02199
137 H     0.00521    0.01446   -0.00513
138 H    -0.00508    0.05369   -0.01839
139 O     0.00438   -0.00024    0.00669
140 O    -0.02378    0.00717    0.02436
141 O    -0.01718   -0.00623    0.02953
142 O    -0.00425   -0.00033   -0.00963
143 O     0.00345    0.00865    0.02019
144 O    -0.03141    0.01720   -0.02194
145 O     0.01055    0.02668   -0.00293
146 O     0.02014   -0.05266    0.02777

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138164    1.486371   14.203785    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442688    3.694099   14.172486    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741294    1.485265   14.197873    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009861    3.700292   14.171422    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278296    4.445412   16.311054    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992008    2.207871   16.319856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695110    4.447359   16.241733    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430028    2.208163   16.270526    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729268    5.932335   14.183919    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014616    8.154989   14.180085    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293081    5.909154   14.198812    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580737    8.156313   14.170524    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575410    6.661918   16.236028    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288986    8.863552   16.268093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001867    6.660987   16.278413    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302309    1.475562   14.192120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588519    3.699853   14.202712    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163683    4.449643   16.230685    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580527    2.206576   16.381208    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156905    5.930229   14.173615    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440665    8.151458   14.169949    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717642    8.888131   16.247320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432926    6.673388   16.275477    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144863    8.884294   16.243834    ( 0.0000,  0.0000,  0.0000)
  48 H      0.317459    1.714510   19.820039    ( 0.0000,  0.0000,  0.0000)
  49 H      6.246171    2.975168   17.214607    ( 0.0000,  0.0000,  0.0000)
  50 H      6.807401    2.512109   20.009422    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051648    4.626520   19.722304    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199287    4.636146   18.639131    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714673    3.799898   19.690170    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391824    4.685615   18.563618    ( 0.0000,  0.0000,  0.0000)
  55 H      4.845401    1.612053   20.298532    ( 0.0000,  0.0000,  0.0000)
  56 H      4.823509    3.192112   20.336417    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370562    5.989529   19.680288    ( 0.0000,  0.0000,  0.0000)
  58 H      7.475323    6.941261   18.612691    ( 0.0000,  0.0000,  0.0000)
  59 H      6.750642    6.912959   20.047131    ( 0.0000,  0.0000,  0.0000)
  60 H      3.068016    9.063928   19.669619    ( 0.0000,  0.0000,  0.0000)
  61 H      4.244499    9.087488   18.615332    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811587    8.264809   19.728780    ( 0.0000,  0.0000,  0.0000)
  63 H      1.269498    9.230849   18.586890    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847720    6.055543   20.309318    ( 0.0000,  0.0000,  0.0000)
  65 H      4.839929    7.644778   20.316939    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731977    2.556305   19.560989    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057137    4.662225   19.621554    ( 0.0000,  0.0000,  0.0000)
  68 O      1.322826    0.220095   19.580956    ( 0.0000,  0.0000,  0.0000)
  69 O      5.341057    2.402723   20.661622    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699800    6.951793   19.580759    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075690    9.091730   19.596353    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304360    4.662890   19.555277    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358202    6.852470   20.648200    ( 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     8.847785    1.487120   14.208352    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148556    3.699052   14.191404    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450097    1.483636   14.196215    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721513    3.698881   14.168889    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995226    4.448557   16.316469    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704677    2.207618   16.314809    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422470    4.450873   16.239147    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145334    2.203785   16.268782    ( 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    11.443212    5.933278   14.185961    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725125    8.154655   14.181316    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005479    5.910414   14.199785    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289912    8.155134   14.172429    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290674    6.658298   16.253657    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002164    8.859628   16.276029    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719549    6.663109   16.288292    ( 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    14.010724    1.470759   14.190300    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290697    3.696243   14.181913    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881880    4.454106   16.301474    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290231    2.208709   16.360602    ( 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     8.871560    5.921955   14.191042    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153017    8.152182   14.170800    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434384    8.889240   16.254190    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153476    6.681907   16.271036    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857121    8.883664   16.244019    ( 0.0000,  0.0000,  0.0000)
 122 H      8.214430    1.748231   19.878250    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959279    2.972749   17.205842    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334877    2.492549   20.035294    ( 0.0000,  0.0000,  0.0000)
 125 H     10.632385    4.757593   19.633593    ( 0.0000,  0.0000,  0.0000)
 126 H     11.969266    4.776621   18.648519    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648497    3.853815   19.662215    ( 0.0000,  0.0000,  0.0000)
 128 H     12.394720    1.570670   20.288004    ( 0.0000,  0.0000,  0.0000)
 129 H     12.337878    3.163831   20.320427    ( 0.0000,  0.0000,  0.0000)
 130 H      8.671985    5.503848   19.694763    ( 0.0000,  0.0000,  0.0000)
 131 H     14.996269    6.880152   18.621939    ( 0.0000,  0.0000,  0.0000)
 132 H     13.794227    6.735684   20.310086    ( 0.0000,  0.0000,  0.0000)
 133 H     10.780225    8.936562   19.633164    ( 0.0000,  0.0000,  0.0000)
 134 H     12.034093    8.903272   18.632455    ( 0.0000,  0.0000,  0.0000)
 135 H      8.617387    8.290853   19.693898    ( 0.0000,  0.0000,  0.0000)
 136 H      9.085095    9.339594   18.607233    ( 0.0000,  0.0000,  0.0000)
 137 H     12.303698    5.848993   20.182033    ( 0.0000,  0.0000,  0.0000)
 138 H     12.387765    7.592663   20.264024    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254348    2.555640   19.585048    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727806    4.784505   19.615482    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206648    0.221783   19.575659    ( 0.0000,  0.0000,  0.0000)
 142 O     12.848713    2.380655   20.660560    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221779    6.847676   19.597895    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812147    8.914294   19.603686    ( 0.0000,  0.0000,  0.0000)
 145 O      9.247351    4.688376   19.566712    ( 0.0000,  0.0000,  0.0000)
 146 O     12.822420    6.729347   20.653276    ( 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  03:18:26  -3.48   +inf  -537.329839    4             
iter:   2  03:19:23  -4.30  -3.05  -537.310739    3             
iter:   3  03:20:20  -5.05  -3.16  -537.299481    3             
iter:   4  03:21:17  -5.18  -3.41  -537.296249    3             
iter:   5  03:22:14  -5.32  -3.56  -537.294210    3             
iter:   6  03:23:11  -5.43  -3.64  -537.293611    2             
iter:   7  03:24:08  -6.30  -3.74  -537.293260    2             
iter:   8  03:25:05  -5.54  -3.89  -537.293470    3             
iter:   9  03:26:02  -6.63  -4.14  -537.293282    2             
iter:  10  03:27:00  -6.36  -4.23  -537.293093    2             
iter:  11  03:27:57  -7.15  -4.44  -537.293110    2             
iter:  12  03:28:54  -6.70  -4.48  -537.292998    2             
iter:  13  03:29:51  -6.89  -4.38  -537.293043    2             
iter:  14  03:30:48  -8.09  -4.80  -537.293046    2             

Converged after 14 iterations.

Dipole moment: (88.460819, -34.383894, -0.738590) |e|*Ang

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

Kinetic:       -1209.016314
Potential:     +905.973351
External:        +0.000000
XC:            -255.568950
Entropy (-ST):   -1.055365
Local:          +21.846550
--------------------------
Free energy:   -537.820728
Extrapolated:  -537.293046

Fermi level: -2.63742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77665    0.40048
  0   592     -2.68867    0.31270
  0   593     -2.64481    0.25924
  0   594     -2.59224    0.19447

  1   591     -2.76927    0.39447
  1   592     -2.71482    0.34220
  1   593     -2.69848    0.32404
  1   594     -2.64018    0.25346


No gap

Forces in eV/Ang:
  0 Cu   -0.00085    0.00056    0.03795
  1 Cu   -0.00456   -0.00021    0.04882
  2 Cu    0.00074   -0.00743    0.04197
  3 Cu    0.00660   -0.00126    0.02792
  4 Cu   -0.01806   -0.02286   -0.12012
  5 Cu   -0.00701    0.03090    0.03664
  6 Cu    0.02632   -0.00839   -0.02749
  7 Cu   -0.01076    0.00455   -0.07629
  8 Cu   -0.00027   -0.00004   -0.00013
  9 Cu   -0.00163   -0.00086   -0.00450
 10 Cu   -0.00007   -0.00068   -0.00247
 11 Cu    0.00054   -0.00346   -0.00224
 12 Cu   -0.00189   -0.00352    0.00351
 13 Cu    0.00364    0.00427    0.00257
 14 Cu    0.00119    0.00295    0.00238
 15 Cu    0.00089   -0.00149    0.00024
 16 Cu    0.00026    0.00497    0.04819
 17 Cu    0.00961    0.00021    0.03668
 18 Cu    0.00758    0.00129    0.03726
 19 Cu   -0.00446   -0.00366    0.03473
 20 Cu   -0.01350   -0.04146   -0.04605
 21 Cu   -0.00109    0.02263   -0.10450
 22 Cu   -0.00695   -0.00226   -0.04725
 23 Cu   -0.00430    0.00181    0.00121
 24 Cu   -0.00274    0.00167   -0.00082
 25 Cu   -0.00392   -0.00095   -0.00948
 26 Cu   -0.00188    0.00064   -0.00821
 27 Cu   -0.00179   -0.00099    0.00620
 28 Cu   -0.00186   -0.00106    0.00129
 29 Cu   -0.00479   -0.00020   -0.00145
 30 Cu    0.00671    0.00253    0.04637
 31 Cu    0.00427   -0.00456    0.04983
 32 Cu    0.01026    0.01818   -0.08844
 33 Cu   -0.00430   -0.01993   -0.09138
 34 Cu   -0.00286   -0.00171   -0.00137
 35 Cu    0.00053    0.00143    0.00332
 36 Cu   -0.00181    0.00005   -0.00478
 37 Cu    0.00109    0.00030   -0.00018
 38 Cu   -0.00513    0.00771    0.04079
 39 Cu   -0.00379    0.00618    0.05295
 40 Cu   -0.01172   -0.00244   -0.10931
 41 Cu    0.00898   -0.00624   -0.08826
 42 Cu    0.00767    0.00591   -0.06572
 43 Cu    0.00013    0.00221   -0.00082
 44 Cu    0.00163   -0.00097    0.00486
 45 Cu   -0.00314   -0.00003   -0.00295
 46 Cu    0.00003   -0.00046    0.00052
 47 Cu    0.00243   -0.00015   -0.00158
 48 H     0.00746    0.00362    0.00325
 49 H    -0.00196    0.00173   -0.00124
 50 H    -0.02164   -0.00663    0.01643
 51 H     0.00474    0.01147    0.03472
 52 H     0.03109    0.01263   -0.04203
 53 H    -0.01125   -0.02397   -0.00181
 54 H     0.00023    0.00002   -0.15716
 55 H     0.00923    0.03629    0.02025
 56 H    -0.01843    0.02490    0.00067
 57 H     0.02988   -0.03135   -0.01602
 58 H    -0.00587   -0.00472   -0.04110
 59 H     0.00425   -0.00704    0.00962
 60 H    -0.03535    0.01211    0.02451
 61 H     0.00570    0.00477    0.02655
 62 H    -0.00066   -0.00848   -0.00450
 63 H    -0.00443   -0.00792    0.08006
 64 H     0.02597    0.02439    0.00893
 65 H     0.00941    0.02049    0.00150
 66 O    -0.02185    0.08049   -0.03233
 67 O    -0.02990   -0.07657    0.01709
 68 O    -0.00344    0.03450   -0.09426
 69 O     0.03255   -0.03730   -0.00505
 70 O    -0.00791    0.03103    0.05683
 71 O     0.04075   -0.03521   -0.02905
 72 O     0.00804    0.02449    0.16455
 73 O     0.01089   -0.02054    0.00052
 74 Cu   -0.00023    0.00050    0.04059
 75 Cu   -0.00528   -0.00292    0.04688
 76 Cu   -0.00037   -0.00392    0.03943
 77 Cu    0.00205   -0.00610    0.02339
 78 Cu   -0.04275   -0.01090   -0.08733
 79 Cu   -0.01337    0.03215    0.03773
 80 Cu    0.00530   -0.02500   -0.07520
 81 Cu   -0.01416    0.00148   -0.08425
 82 Cu    0.00032    0.00125   -0.00740
 83 Cu   -0.00039   -0.00180   -0.00109
 84 Cu    0.00159    0.00402   -0.00173
 85 Cu   -0.00006   -0.00096    0.00531
 86 Cu    0.00305   -0.00629    0.00101
 87 Cu    0.00524   -0.00002   -0.00198
 88 Cu   -0.00124   -0.00015   -0.00072
 89 Cu   -0.00005   -0.00097   -0.00304
 90 Cu   -0.00067    0.00410    0.04889
 91 Cu    0.00976   -0.00060    0.03912
 92 Cu    0.00541    0.00503    0.03722
 93 Cu   -0.00658   -0.00113    0.03183
 94 Cu   -0.01432   -0.04015   -0.04735
 95 Cu   -0.00194    0.02311   -0.10176
 96 Cu   -0.02028    0.00426   -0.09187
 97 Cu   -0.00070    0.00039   -0.00506
 98 Cu    0.00186    0.00096   -0.00088
 99 Cu    0.00280   -0.00168   -0.00139
100 Cu    0.00059    0.00005   -0.00220
101 Cu   -0.00003   -0.00036    0.00083
102 Cu   -0.00159    0.00269   -0.00113
103 Cu    0.00087    0.00345   -0.00191
104 Cu   -0.00118    0.00170    0.04268
105 Cu    0.00030    0.00031    0.05234
106 Cu    0.00881    0.01513   -0.09268
107 Cu   -0.00021   -0.00775   -0.04411
108 Cu    0.00050   -0.00032    0.00229
109 Cu   -0.00085    0.00136   -0.00170
110 Cu    0.00085    0.00121    0.00517
111 Cu   -0.00511    0.00178    0.00010
112 Cu   -0.00322    0.00757    0.03970
113 Cu   -0.00240    0.00475    0.05006
114 Cu   -0.00867   -0.02926   -0.07501
115 Cu    0.00623   -0.00793   -0.08375
116 Cu   -0.00139   -0.00020   -0.03233
117 Cu    0.00175   -0.00209   -0.00700
118 Cu   -0.00128    0.00234   -0.00548
119 Cu    0.00162    0.00031   -0.01034
120 Cu    0.00367   -0.00312    0.00425
121 Cu    0.00122    0.00157   -0.00199
122 H     0.04360   -0.06933    0.02628
123 H     0.00033   -0.00127   -0.00059
124 H    -0.04411   -0.00567    0.02720
125 H    -0.03159   -0.01539    0.00796
126 H    -0.02506    0.01169    0.02357
127 H    -0.00433   -0.03182   -0.00758
128 H     0.02611    0.06159    0.00742
129 H    -0.04075    0.04016   -0.02422
130 H    -0.01051    0.00999   -0.00562
131 H     0.04285   -0.01244    0.03650
132 H     0.06931    0.02821   -0.00735
133 H    -0.05165    0.01182   -0.00850
134 H    -0.01704    0.00918   -0.04435
135 H    -0.00492   -0.02312   -0.01565
136 H     0.00450   -0.02086    0.05839
137 H    -0.01156    0.01746    0.01190
138 H     0.04835   -0.01579    0.03368
139 O     0.05534    0.00110   -0.02637
140 O     0.07152    0.00039   -0.05675
141 O     0.00793    0.04124   -0.04622
142 O     0.00290   -0.07634   -0.00042
143 O    -0.07230    0.03388   -0.07342
144 O     0.04653   -0.01539    0.02983
145 O     0.04849    0.05313   -0.01360
146 O    -0.12617    0.03373    0.00096

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138429    1.486288   14.204120    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442960    3.694031   14.172451    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741607    1.485257   14.197843    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009950    3.700001   14.171637    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278410    4.445341   16.312193    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992906    2.208646   16.320416    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695403    4.447790   16.242830    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430562    2.208231   16.270458    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728809    5.932301   14.184160    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014279    8.154951   14.180194    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292456    5.908869   14.198419    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580371    8.156293   14.170107    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575041    6.661626   16.236558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288772    8.863785   16.268326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001335    6.661043   16.279157    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302161    1.475514   14.192128    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588316    3.700116   14.203432    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163825    4.449594   16.230495    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581095    2.206896   16.381087    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157311    5.930196   14.173208    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440821    8.151442   14.170325    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717457    8.888585   16.247523    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432642    6.673431   16.275966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145155    8.884121   16.243922    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319868    1.715013   19.821714    ( 0.0000,  0.0000,  0.0000)
  49 H      6.247023    2.975343   17.215970    ( 0.0000,  0.0000,  0.0000)
  50 H      6.807933    2.511661   20.013235    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053550    4.627060   19.726479    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203436    4.638367   18.642540    ( 0.0000,  0.0000,  0.0000)
  53 H      0.716425    3.799788   19.691322    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393801    4.685528   18.563430    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848977    1.614046   20.300278    ( 0.0000,  0.0000,  0.0000)
  56 H      4.827302    3.193738   20.344314    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368670    5.987320   19.681383    ( 0.0000,  0.0000,  0.0000)
  58 H      7.478670    6.942087   18.613353    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752972    6.912496   20.048000    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069866    9.063991   19.673012    ( 0.0000,  0.0000,  0.0000)
  61 H      4.247234    9.080688   18.617765    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812078    8.264113   19.731424    ( 0.0000,  0.0000,  0.0000)
  63 H      1.269435    9.229284   18.589492    ( 0.0000,  0.0000,  0.0000)
  64 H      4.851254    6.056804   20.311708    ( 0.0000,  0.0000,  0.0000)
  65 H      4.846600    7.647495   20.320029    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731907    2.556626   19.561242    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058815    4.658245   19.625162    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323521    0.219022   19.581769    ( 0.0000,  0.0000,  0.0000)
  69 O      5.345939    2.402621   20.664285    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702227    6.953867   19.581895    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078083    9.091139   19.598055    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305295    4.663284   19.557247    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363266    6.852761   20.648247    ( 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     8.847790    1.487468   14.207795    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148088    3.699017   14.191149    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450314    1.484619   14.195382    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721663    3.699055   14.169060    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995786    4.447775   16.316234    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704778    2.207649   16.315019    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422310    4.450742   16.237904    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145611    2.203982   16.268693    ( 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    11.442713    5.933383   14.184486    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725422    8.154907   14.179796    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006017    5.909969   14.198737    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290333    8.155196   14.171819    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291033    6.658022   16.252155    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002509    8.860001   16.274503    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720062    6.662875   16.284828    ( 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    14.010968    1.471112   14.190152    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291082    3.696255   14.181793    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881987    4.454141   16.302179    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290344    2.208675   16.360936    ( 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     8.871078    5.921608   14.190585    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152459    8.152503   14.169876    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434618    8.889488   16.251185    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153464    6.681508   16.270084    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857331    8.884038   16.243965    ( 0.0000,  0.0000,  0.0000)
 122 H      8.217620    1.749486   19.881055    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959306    2.972219   17.206024    ( 0.0000,  0.0000,  0.0000)
 124 H     14.335072    2.490928   20.038076    ( 0.0000,  0.0000,  0.0000)
 125 H     10.630229    4.746656   19.632277    ( 0.0000,  0.0000,  0.0000)
 126 H     11.969715    4.758213   18.647443    ( 0.0000,  0.0000,  0.0000)
 127 H      8.647282    3.852761   19.659845    ( 0.0000,  0.0000,  0.0000)
 128 H     12.397850    1.571316   20.286547    ( 0.0000,  0.0000,  0.0000)
 129 H     12.338964    3.164166   20.318887    ( 0.0000,  0.0000,  0.0000)
 130 H      8.673175    5.504030   19.692417    ( 0.0000,  0.0000,  0.0000)
 131 H     15.005408    6.880028   18.619453    ( 0.0000,  0.0000,  0.0000)
 132 H     13.786692    6.733143   20.310599    ( 0.0000,  0.0000,  0.0000)
 133 H     10.779240    8.943181   19.632032    ( 0.0000,  0.0000,  0.0000)
 134 H     12.031107    8.920861   18.628652    ( 0.0000,  0.0000,  0.0000)
 135 H      8.620465    8.291273   19.695250    ( 0.0000,  0.0000,  0.0000)
 136 H      9.082181    9.341911   18.609322    ( 0.0000,  0.0000,  0.0000)
 137 H     12.297590    5.843921   20.178804    ( 0.0000,  0.0000,  0.0000)
 138 H     12.382982    7.588638   20.261594    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254671    2.554417   19.584825    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728430    4.772855   19.613442    ( 0.0000,  0.0000,  0.0000)
 141 O      9.208232    0.223884   19.575849    ( 0.0000,  0.0000,  0.0000)
 142 O     12.849509    2.380534   20.661700    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218202    6.844953   19.596861    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812600    8.915623   19.601321    ( 0.0000,  0.0000,  0.0000)
 145 O      9.247946    4.687367   19.565499    ( 0.0000,  0.0000,  0.0000)
 146 O     12.813071    6.725952   20.651302    ( 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  03:32:23  -3.94   +inf  -537.308399    3             
iter:   2  03:33:20  -4.74  -3.28  -537.302214    3             
iter:   3  03:34:17  -5.50  -3.38  -537.296867    3             
iter:   4  03:35:14  -5.41  -3.65  -537.295747    3             
iter:   5  03:36:11  -5.70  -3.78  -537.295517    3             
iter:   6  03:37:08  -5.85  -3.87  -537.295251    2             
iter:   7  03:38:05  -6.34  -4.01  -537.295052    2             
iter:   8  03:39:02  -6.05  -4.16  -537.294922    2             
iter:   9  03:39:59  -6.56  -4.34  -537.294800    2             
iter:  10  03:40:56  -6.99  -4.56  -537.294821    2             
iter:  11  03:41:53  -7.25  -4.67  -537.294839    2             
iter:  12  03:42:50  -7.48  -4.82  -537.294881    2             

Converged after 12 iterations.

Dipole moment: (88.501447, -35.117171, -0.733881) |e|*Ang

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

Kinetic:       -1209.453713
Potential:     +906.323742
External:        +0.000000
XC:            -255.490337
Entropy (-ST):   -1.055238
Local:          +21.853045
--------------------------
Free energy:   -537.822500
Extrapolated:  -537.294881

Fermi level: -2.63513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77447    0.40057
  0   592     -2.68637    0.31268
  0   593     -2.64253    0.25925
  0   594     -2.58991    0.19442

  1   591     -2.76707    0.39455
  1   592     -2.71260    0.34227
  1   593     -2.69616    0.32401
  1   594     -2.63777    0.25331


No gap

Forces in eV/Ang:
  0 Cu   -0.00106   -0.00020    0.03771
  1 Cu   -0.00498   -0.00043    0.04894
  2 Cu    0.00171   -0.00867    0.04274
  3 Cu    0.00746   -0.00158    0.02793
  4 Cu   -0.01731   -0.02291   -0.12085
  5 Cu   -0.00731    0.02973    0.03675
  6 Cu    0.02765   -0.00818   -0.02587
  7 Cu   -0.01051    0.00429   -0.07692
  8 Cu   -0.00055    0.00032   -0.00021
  9 Cu   -0.00095   -0.00020    0.00060
 10 Cu   -0.00050   -0.00029    0.00121
 11 Cu    0.00021   -0.00177    0.00165
 12 Cu   -0.00184   -0.00056    0.00406
 13 Cu    0.00085    0.00174    0.00340
 14 Cu    0.00103    0.00135    0.00390
 15 Cu   -0.00001   -0.00055    0.00345
 16 Cu   -0.00065    0.00518    0.04886
 17 Cu    0.00862    0.00023    0.03766
 18 Cu    0.00765    0.00194    0.03695
 19 Cu   -0.00541   -0.00359    0.03460
 20 Cu   -0.01431   -0.04141   -0.04730
 21 Cu   -0.00187    0.02214   -0.10519
 22 Cu   -0.00689   -0.00402   -0.04712
 23 Cu   -0.00249    0.00041    0.00407
 24 Cu   -0.00172    0.00147    0.00137
 25 Cu   -0.00224   -0.00043   -0.00298
 26 Cu   -0.00081    0.00092   -0.00331
 27 Cu   -0.00210   -0.00015    0.00870
 28 Cu   -0.00092   -0.00124    0.00503
 29 Cu   -0.00317    0.00012    0.00209
 30 Cu    0.00564    0.00234    0.04672
 31 Cu    0.00337   -0.00463    0.05139
 32 Cu    0.01041    0.01926   -0.08838
 33 Cu   -0.00422   -0.02032   -0.09119
 34 Cu   -0.00064   -0.00024    0.00053
 35 Cu    0.00126   -0.00076    0.00142
 36 Cu   -0.00106    0.00071    0.00114
 37 Cu    0.00080   -0.00029    0.00388
 38 Cu   -0.00411    0.00885    0.04150
 39 Cu   -0.00354    0.00652    0.05292
 40 Cu   -0.01097   -0.00224   -0.11039
 41 Cu    0.00799   -0.00637   -0.08880
 42 Cu    0.00787    0.00649   -0.06773
 43 Cu   -0.00021    0.00149    0.00112
 44 Cu    0.00093   -0.00090    0.00379
 45 Cu   -0.00145   -0.00077    0.00360
 46 Cu    0.00020    0.00048    0.00547
 47 Cu    0.00092   -0.00068    0.00554
 48 H     0.00105    0.00343    0.00113
 49 H    -0.00173    0.00115   -0.00202
 50 H    -0.00373   -0.00292    0.00127
 51 H    -0.00296    0.00546    0.01919
 52 H     0.01512    0.00736   -0.02101
 53 H    -0.01530   -0.02265   -0.00329
 54 H    -0.00602   -0.00175   -0.06882
 55 H     0.00004    0.01761    0.00837
 56 H    -0.01243    0.01541   -0.00464
 57 H     0.01731   -0.01488   -0.01153
 58 H    -0.00474   -0.00149   -0.03026
 59 H     0.00278   -0.00314    0.00925
 60 H    -0.00780    0.01028    0.01158
 61 H     0.00177    0.00625    0.00395
 62 H     0.00002   -0.00351   -0.00531
 63 H    -0.00780   -0.00252    0.01391
 64 H     0.00711    0.00886   -0.00277
 65 H    -0.00020    0.00900   -0.00178
 66 O    -0.00661    0.01227   -0.00897
 67 O    -0.00670   -0.03785    0.00527
 68 O    -0.00347    0.01898   -0.02237
 69 O     0.01105   -0.01982   -0.00209
 70 O    -0.00735    0.01252    0.03444
 71 O     0.01352   -0.01580    0.00008
 72 O     0.01045    0.02602    0.06122
 73 O     0.00038   -0.00282    0.01569
 74 Cu   -0.00011    0.00014    0.04317
 75 Cu   -0.00512   -0.00315    0.04975
 76 Cu   -0.00111   -0.00397    0.04129
 77 Cu    0.00141   -0.00609    0.02646
 78 Cu   -0.04320   -0.00953   -0.08618
 79 Cu   -0.01322    0.03366    0.03716
 80 Cu    0.00447   -0.02460   -0.07382
 81 Cu   -0.01382    0.00250   -0.08489
 82 Cu    0.00001    0.00145   -0.00496
 83 Cu   -0.00018   -0.00117   -0.00167
 84 Cu    0.00001    0.00210   -0.00182
 85 Cu   -0.00101   -0.00054    0.00195
 86 Cu    0.00111   -0.00252    0.00223
 87 Cu    0.00094    0.00005    0.00311
 88 Cu   -0.00019   -0.00231    0.00419
 89 Cu    0.00092   -0.00010    0.00407
 90 Cu    0.00004    0.00501    0.05102
 91 Cu    0.01105   -0.00013    0.04050
 92 Cu    0.00528    0.00545    0.04018
 93 Cu   -0.00594   -0.00085    0.03415
 94 Cu   -0.01316   -0.04044   -0.04988
 95 Cu   -0.00209    0.02231   -0.10252
 96 Cu   -0.01972    0.00469   -0.09348
 97 Cu    0.00058   -0.00058   -0.00061
 98 Cu    0.00128    0.00043    0.00148
 99 Cu    0.00105   -0.00055    0.00095
100 Cu   -0.00020   -0.00008   -0.00101
101 Cu    0.00076    0.00064    0.00576
102 Cu    0.00023    0.00167    0.00401
103 Cu    0.00175    0.00114    0.00043
104 Cu   -0.00023    0.00085    0.04492
105 Cu    0.00126   -0.00003    0.05394
106 Cu    0.00897    0.01486   -0.09255
107 Cu   -0.00092   -0.00706   -0.04247
108 Cu    0.00001   -0.00011    0.00065
109 Cu   -0.00123    0.00069   -0.00072
110 Cu    0.00027   -0.00044    0.00780
111 Cu   -0.00112    0.00002    0.00320
112 Cu   -0.00394    0.00763    0.04204
113 Cu   -0.00265    0.00494    0.05227
114 Cu   -0.00894   -0.02973   -0.07625
115 Cu    0.00602   -0.00739   -0.08636
116 Cu   -0.00234   -0.00164   -0.03310
117 Cu    0.00189   -0.00163   -0.00323
118 Cu    0.00035    0.00160   -0.00287
119 Cu    0.00082    0.00247   -0.00270
120 Cu    0.00093   -0.00166    0.00230
121 Cu   -0.00082    0.00083    0.00041
122 H     0.01064   -0.01492    0.00336
123 H     0.00032   -0.00075    0.00186
124 H    -0.01219   -0.00196    0.00832
125 H    -0.00430    0.00117   -0.00020
126 H    -0.01401    0.01629   -0.00742
127 H     0.00283   -0.01969   -0.00682
128 H     0.01063    0.03061    0.00421
129 H    -0.01949    0.01500   -0.00902
130 H     0.00510    0.00263   -0.00265
131 H     0.01445   -0.00791   -0.00540
132 H     0.03784    0.01890   -0.00939
133 H    -0.00578    0.00179   -0.00525
134 H    -0.01151   -0.00313   -0.01590
135 H     0.00327   -0.00809   -0.01410
136 H     0.00101   -0.00662    0.01115
137 H    -0.00536    0.01247   -0.00091
138 H     0.01441    0.02590   -0.00015
139 O     0.01845   -0.00110   -0.01083
140 O     0.00491    0.03648   -0.01289
141 O    -0.00653    0.01230   -0.00281
142 O    -0.01109   -0.02517   -0.00499
143 O    -0.03551    0.02128   -0.01333
144 O     0.00248   -0.02611    0.00076
145 O     0.01943    0.03297   -0.00170
146 O    -0.03577   -0.01983    0.02519

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138240    1.486455   14.203889    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442702    3.694119   14.172677    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741280    1.485223   14.198130    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009832    3.700063   14.171769    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278142    4.445389   16.311731    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992259    2.208182   16.320483    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695195    4.447538   16.242681    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430112    2.208249   16.271047    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728935    5.932347   14.184520    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014326    8.155109   14.180341    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292630    5.909060   14.198594    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580462    8.156368   14.170113    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575054    6.661861   16.236944    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288838    8.863527   16.268610    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001407    6.660964   16.279088    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302174    1.475583   14.192283    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588548    3.699881   14.203286    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163649    4.449781   16.230900    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580802    2.206573   16.381542    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157062    5.930437   14.173731    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440823    8.151373   14.170440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717448    8.888241   16.247994    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432883    6.673467   16.276473    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145011    8.884345   16.244411    ( 0.0000,  0.0000,  0.0000)
  48 H      0.316048    1.715772   19.819919    ( 0.0000,  0.0000,  0.0000)
  49 H      6.246432    2.975372   17.214710    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808039    2.511303   20.010896    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053578    4.626743   19.725734    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201765    4.639670   18.639153    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713936    3.799649   19.690074    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391784    4.684838   18.560547    ( 0.0000,  0.0000,  0.0000)
  55 H      4.847578    1.614987   20.299906    ( 0.0000,  0.0000,  0.0000)
  56 H      4.826897    3.193860   20.339028    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371303    5.988431   19.679317    ( 0.0000,  0.0000,  0.0000)
  58 H      7.479802    6.941496   18.611448    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752363    6.912991   20.047478    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069517    9.066623   19.672254    ( 0.0000,  0.0000,  0.0000)
  61 H      4.245525    9.087418   18.616262    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811545    8.263818   19.728709    ( 0.0000,  0.0000,  0.0000)
  63 H      1.269244    9.230317   18.589456    ( 0.0000,  0.0000,  0.0000)
  64 H      4.850881    6.057440   20.307373    ( 0.0000,  0.0000,  0.0000)
  65 H      4.844070    7.647388   20.315854    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731887    2.558229   19.559703    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057549    4.658763   19.622611    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323036    0.222563   19.578006    ( 0.0000,  0.0000,  0.0000)
  69 O      5.343855    2.403363   20.662472    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702296    6.953479   19.581547    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078374    9.091423   19.596568    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303983    4.662515   19.558412    ( 0.0000,  0.0000,  0.0000)
  73 O      5.361215    6.854386   20.648632    ( 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     8.847687    1.487376   14.207699    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148294    3.699066   14.191352    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450142    1.484105   14.195848    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721450    3.698912   14.169041    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995474    4.448150   16.316608    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704864    2.207660   16.314901    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422441    4.450624   16.239209    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145489    2.203782   16.268793    ( 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    11.443220    5.933286   14.185558    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725401    8.154827   14.181145    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005770    5.910318   14.199680    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290078    8.155208   14.172234    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290814    6.658397   16.253925    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002292    8.859932   16.276084    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719796    6.663209   16.287644    ( 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    14.010878    1.470894   14.190360    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290743    3.696356   14.181876    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881972    4.454097   16.302894    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290234    2.208782   16.361099    ( 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     8.871509    5.921684   14.190876    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152957    8.152420   14.170234    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434493    8.889599   16.253093    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153541    6.681780   16.270877    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857088    8.883808   16.243677    ( 0.0000,  0.0000,  0.0000)
 122 H      8.217859    1.746402   19.879856    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959334    2.972616   17.206166    ( 0.0000,  0.0000,  0.0000)
 124 H     14.333006    2.492411   20.036365    ( 0.0000,  0.0000,  0.0000)
 125 H     10.631087    4.756364   19.632747    ( 0.0000,  0.0000,  0.0000)
 126 H     11.968620    4.776200   18.648372    ( 0.0000,  0.0000,  0.0000)
 127 H      8.650929    3.852606   19.659850    ( 0.0000,  0.0000,  0.0000)
 128 H     12.395235    1.572173   20.287405    ( 0.0000,  0.0000,  0.0000)
 129 H     12.336559    3.164275   20.319655    ( 0.0000,  0.0000,  0.0000)
 130 H      8.675276    5.504426   19.694407    ( 0.0000,  0.0000,  0.0000)
 131 H     14.998702    6.879276   18.621946    ( 0.0000,  0.0000,  0.0000)
 132 H     13.794758    6.736421   20.312473    ( 0.0000,  0.0000,  0.0000)
 133 H     10.782409    8.937711   19.631916    ( 0.0000,  0.0000,  0.0000)
 134 H     12.034303    8.906179   18.629914    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621110    8.290403   19.692593    ( 0.0000,  0.0000,  0.0000)
 136 H      9.085961    9.340385   18.608842    ( 0.0000,  0.0000,  0.0000)
 137 H     12.302171    5.849277   20.183389    ( 0.0000,  0.0000,  0.0000)
 138 H     12.389226    7.592320   20.266958    ( 0.0000,  0.0000,  0.0000)
 139 O     15.253286    2.554920   19.584540    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728263    4.787201   19.613601    ( 0.0000,  0.0000,  0.0000)
 141 O      9.208128    0.222459   19.575114    ( 0.0000,  0.0000,  0.0000)
 142 O     12.847070    2.381922   20.660520    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218011    6.848322   19.595610    ( 0.0000,  0.0000,  0.0000)
 144 O     11.811100    8.911256   19.604147    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249875    4.688824   19.565819    ( 0.0000,  0.0000,  0.0000)
 146 O     12.818052    6.728584   20.658094    ( 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  03:44:26  -4.02   +inf  -537.301153    3             
iter:   2  03:45:23  -5.24  -3.42  -537.296997    3             
iter:   3  03:46:20  -5.44  -3.55  -537.296652    3             
iter:   4  03:47:17  -5.40  -3.61  -537.295490    3             
iter:   5  03:48:14  -5.61  -3.70  -537.294084    3             
iter:   6  03:49:11  -6.13  -4.00  -537.293932    2             
iter:   7  03:50:08  -6.41  -4.08  -537.293871    2             
iter:   8  03:51:06  -6.47  -4.24  -537.293934    2             
iter:   9  03:52:03  -7.09  -4.34  -537.293824    2             
iter:  10  03:53:00  -7.10  -4.50  -537.293837    2             
iter:  11  03:53:57  -7.26  -4.57  -537.293810    2             
iter:  12  03:54:54  -7.74  -4.72  -537.293799    2             

Converged after 12 iterations.

Dipole moment: (88.530140, -34.260550, -0.736369) |e|*Ang

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

Kinetic:       -1209.421065
Potential:     +906.262768
External:        +0.000000
XC:            -255.450961
Entropy (-ST):   -1.055323
Local:          +21.843121
--------------------------
Free energy:   -537.821461
Extrapolated:  -537.293799

Fermi level: -2.63668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77586    0.40044
  0   592     -2.68813    0.31293
  0   593     -2.64398    0.25912
  0   594     -2.59143    0.19439

  1   591     -2.76852    0.39446
  1   592     -2.71407    0.34219
  1   593     -2.69767    0.32396
  1   594     -2.63947    0.25349


No gap

Forces in eV/Ang:
  0 Cu   -0.00111    0.00029    0.03652
  1 Cu   -0.00522   -0.00046    0.04743
  2 Cu    0.00099   -0.00789    0.04081
  3 Cu    0.00687   -0.00139    0.02629
  4 Cu   -0.01797   -0.02306   -0.12032
  5 Cu   -0.00718    0.02992    0.03681
  6 Cu    0.02664   -0.00825   -0.02626
  7 Cu   -0.01101    0.00441   -0.07626
  8 Cu   -0.00045   -0.00089    0.00205
  9 Cu   -0.00160   -0.00010   -0.00199
 10 Cu   -0.00015   -0.00043   -0.00047
 11 Cu    0.00045   -0.00218   -0.00066
 12 Cu   -0.00083   -0.00106    0.00304
 13 Cu    0.00128    0.00227    0.00079
 14 Cu    0.00094    0.00136    0.00171
 15 Cu    0.00079   -0.00157   -0.00047
 16 Cu   -0.00049    0.00517    0.04712
 17 Cu    0.00923    0.00051    0.03589
 18 Cu    0.00726    0.00147    0.03571
 19 Cu   -0.00508   -0.00349    0.03344
 20 Cu   -0.01429   -0.04132   -0.04694
 21 Cu   -0.00216    0.02257   -0.10439
 22 Cu   -0.00672   -0.00273   -0.04654
 23 Cu   -0.00385    0.00103    0.00105
 24 Cu   -0.00175    0.00090    0.00025
 25 Cu   -0.00149   -0.00067   -0.00474
 26 Cu   -0.00120   -0.00066   -0.00382
 27 Cu   -0.00047   -0.00218    0.00425
 28 Cu   -0.00221    0.00009    0.00123
 29 Cu   -0.00337   -0.00041   -0.00111
 30 Cu    0.00601    0.00236    0.04531
 31 Cu    0.00365   -0.00487    0.04910
 32 Cu    0.00992    0.01836   -0.08935
 33 Cu   -0.00437   -0.01987   -0.09170
 34 Cu   -0.00171   -0.00132    0.00048
 35 Cu    0.00051    0.00191    0.00396
 36 Cu   -0.00092    0.00024    0.00061
 37 Cu    0.00108    0.00095    0.00122
 38 Cu   -0.00477    0.00811    0.03962
 39 Cu   -0.00383    0.00631    0.05163
 40 Cu   -0.01155   -0.00229   -0.10931
 41 Cu    0.00825   -0.00647   -0.08787
 42 Cu    0.00746    0.00656   -0.06586
 43 Cu   -0.00068    0.00135    0.00034
 44 Cu   -0.00015   -0.00069    0.00450
 45 Cu   -0.00281    0.00092   -0.00227
 46 Cu   -0.00162    0.00012    0.00099
 47 Cu    0.00141   -0.00063   -0.00562
 48 H     0.03821   -0.05199    0.01670
 49 H    -0.00153    0.00107    0.00036
 50 H    -0.01111    0.00536    0.00577
 51 H    -0.03787    0.00507    0.01613
 52 H     0.00352    0.00814    0.00627
 53 H    -0.02038   -0.03012    0.00852
 54 H    -0.01515   -0.00253    0.07727
 55 H    -0.01795   -0.01515   -0.00308
 56 H    -0.01836    0.02488   -0.00587
 57 H    -0.02920    0.04547   -0.01297
 58 H     0.00130   -0.00399    0.02249
 59 H     0.01302    0.00067    0.00019
 60 H     0.01298    0.00888    0.00951
 61 H     0.00768    0.00726   -0.01312
 62 H     0.05870    0.10165   -0.02525
 63 H    -0.01392    0.02006   -0.14390
 64 H     0.03660    0.04502    0.02484
 65 H     0.01133    0.01009    0.00481
 66 O     0.09228   -0.13157    0.05917
 67 O     0.05101   -0.03723   -0.02178
 68 O    -0.05406   -0.13269    0.17785
 69 O     0.05068    0.00978    0.02605
 70 O    -0.03498    0.01063   -0.00827
 71 O    -0.01998   -0.03077    0.01989
 72 O     0.02434    0.05469   -0.10623
 73 O    -0.03066   -0.04765   -0.01915
 74 Cu    0.00023    0.00002    0.04063
 75 Cu   -0.00483   -0.00332    0.04675
 76 Cu   -0.00046   -0.00419    0.03895
 77 Cu    0.00216   -0.00645    0.02345
 78 Cu   -0.04265   -0.01039   -0.08669
 79 Cu   -0.01256    0.03241    0.03664
 80 Cu    0.00471   -0.02498   -0.07460
 81 Cu   -0.01386    0.00111   -0.08379
 82 Cu    0.00117    0.00110   -0.00340
 83 Cu   -0.00017   -0.00094    0.00056
 84 Cu    0.00141    0.00323   -0.00241
 85 Cu    0.00024   -0.00022    0.00421
 86 Cu    0.00222   -0.00319   -0.00055
 87 Cu    0.00354    0.00030    0.00132
 88 Cu   -0.00157   -0.00039   -0.00260
 89 Cu   -0.00088    0.00036   -0.00133
 90 Cu   -0.00020    0.00462    0.04838
 91 Cu    0.01012   -0.00037    0.03850
 92 Cu    0.00580    0.00558    0.03724
 93 Cu   -0.00621   -0.00078    0.03190
 94 Cu   -0.01438   -0.04021   -0.04750
 95 Cu   -0.00165    0.02346   -0.10130
 96 Cu   -0.02020    0.00515   -0.09201
 97 Cu   -0.00060    0.00025   -0.00282
 98 Cu    0.00141    0.00051   -0.00279
 99 Cu    0.00244   -0.00110   -0.00049
100 Cu    0.00052   -0.00028    0.00010
101 Cu    0.00107   -0.00019   -0.00280
102 Cu    0.00068    0.00191   -0.00194
103 Cu    0.00129    0.00151   -0.00726
104 Cu   -0.00088    0.00123    0.04243
105 Cu    0.00081    0.00011    0.05140
106 Cu    0.00841    0.01461   -0.09278
107 Cu   -0.00025   -0.00698   -0.04351
108 Cu   -0.00015   -0.00030    0.00133
109 Cu   -0.00041    0.00156   -0.00050
110 Cu    0.00031    0.00144    0.00246
111 Cu   -0.00219    0.00070   -0.00101
112 Cu   -0.00338    0.00791    0.03953
113 Cu   -0.00208    0.00517    0.04992
114 Cu   -0.00827   -0.02965   -0.07573
115 Cu    0.00719   -0.00777   -0.08410
116 Cu   -0.00106   -0.00014   -0.03218
117 Cu    0.00035   -0.00145   -0.00286
118 Cu   -0.00076    0.00120   -0.00353
119 Cu    0.00116    0.00001   -0.00632
120 Cu    0.00178   -0.00280    0.00029
121 Cu    0.00074    0.00065   -0.00272
122 H    -0.06109    0.10972   -0.05330
123 H    -0.00055   -0.00117    0.00011
124 H    -0.00828    0.00016    0.00575
125 H    -0.01621   -0.00022    0.00611
126 H    -0.00213    0.02468   -0.04386
127 H     0.00069   -0.00362   -0.00518
128 H     0.00488    0.02873   -0.00293
129 H    -0.05276    0.06444   -0.03398
130 H    -0.02008    0.01706   -0.00121
131 H    -0.00714    0.00006   -0.10072
132 H    -0.07422    0.01246    0.04241
133 H    -0.13289    0.00410    0.00187
134 H    -0.03989   -0.00231    0.08014
135 H    -0.02195   -0.03104   -0.00615
136 H    -0.00333   -0.00071   -0.01666
137 H    -0.01860    0.01792    0.00042
138 H     0.00935   -0.00357    0.02622
139 O    -0.02381    0.06307   -0.01963
140 O     0.02820   -0.03455    0.02077
141 O     0.00501    0.04893    0.02607
142 O     0.04057   -0.06941    0.01632
143 O     0.06191   -0.06657    0.09140
144 O     0.19007    0.02617   -0.11509
145 O     0.02994    0.00321   -0.01254
146 O     0.10987    0.03503   -0.06266

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138363    1.486347   14.204039    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442869    3.694062   14.172530    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741493    1.485245   14.197944    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009909    3.700023   14.171683    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278316    4.445358   16.312031    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992679    2.208483   16.320439    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695330    4.447702   16.242778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430404    2.208237   16.270665    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728853    5.932317   14.184286    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014295    8.155006   14.180245    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292517    5.908936   14.198480    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580403    8.156320   14.170109    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575045    6.661708   16.236693    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288795    8.863695   16.268425    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001360    6.661015   16.279133    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302165    1.475538   14.192182    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588397    3.700034   14.203381    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163764    4.449659   16.230637    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580993    2.206783   16.381247    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157224    5.930280   14.173392    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440821    8.151417   14.170366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717454    8.888464   16.247688    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432726    6.673444   16.276144    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145104    8.884200   16.244093    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318529    1.715279   19.821084    ( 0.0000,  0.0000,  0.0000)
  49 H      6.246816    2.975353   17.215528    ( 0.0000,  0.0000,  0.0000)
  50 H      6.807970    2.511535   20.012415    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053560    4.626949   19.726217    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202850    4.638824   18.641352    ( 0.0000,  0.0000,  0.0000)
  53 H      0.715552    3.799739   19.690884    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393093    4.685286   18.562419    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848486    1.614376   20.300148    ( 0.0000,  0.0000,  0.0000)
  56 H      4.827160    3.193781   20.342460    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369593    5.987710   19.680658    ( 0.0000,  0.0000,  0.0000)
  58 H      7.479067    6.941880   18.612685    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752758    6.912669   20.047817    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069744    9.064914   19.672746    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246635    9.083048   18.617238    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811891    8.264009   19.730472    ( 0.0000,  0.0000,  0.0000)
  63 H      1.269368    9.229646   18.589479    ( 0.0000,  0.0000,  0.0000)
  64 H      4.851123    6.057027   20.310188    ( 0.0000,  0.0000,  0.0000)
  65 H      4.845713    7.647458   20.318565    ( 0.0000,  0.0000,  0.0000)
  66 O      7.731900    2.557188   19.560702    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058371    4.658426   19.624268    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323351    0.220264   19.580449    ( 0.0000,  0.0000,  0.0000)
  69 O      5.345208    2.402882   20.663649    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702251    6.953731   19.581773    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078185    9.091239   19.597534    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304835    4.663015   19.557655    ( 0.0000,  0.0000,  0.0000)
  73 O      5.362547    6.853331   20.648382    ( 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     8.847754    1.487436   14.207761    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148160    3.699034   14.191220    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450254    1.484439   14.195546    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721589    3.699005   14.169053    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995677    4.447906   16.316365    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704808    2.207653   16.314978    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422356    4.450700   16.238361    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145568    2.203912   16.268728    ( 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    11.442891    5.933349   14.184862    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725415    8.154879   14.180269    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005931    5.910092   14.199067    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290244    8.155200   14.171964    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290956    6.658154   16.252776    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002433    8.859977   16.275057    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719969    6.662992   16.285816    ( 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    14.010937    1.471035   14.190225    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290963    3.696290   14.181822    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881981    4.454126   16.302430    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290305    2.208713   16.360993    ( 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     8.871229    5.921635   14.190687    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152634    8.152474   14.170001    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434574    8.889527   16.251854    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153491    6.681604   16.270362    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857246    8.883957   16.243864    ( 0.0000,  0.0000,  0.0000)
 122 H      8.217704    1.748404   19.880635    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959316    2.972358   17.206074    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334348    2.491448   20.037476    ( 0.0000,  0.0000,  0.0000)
 125 H     10.630530    4.750060   19.632442    ( 0.0000,  0.0000,  0.0000)
 126 H     11.969331    4.764521   18.647769    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648561    3.852707   19.659846    ( 0.0000,  0.0000,  0.0000)
 128 H     12.396933    1.571617   20.286848    ( 0.0000,  0.0000,  0.0000)
 129 H     12.338120    3.164204   20.319157    ( 0.0000,  0.0000,  0.0000)
 130 H      8.673912    5.504169   19.693115    ( 0.0000,  0.0000,  0.0000)
 131 H     15.003057    6.879764   18.620327    ( 0.0000,  0.0000,  0.0000)
 132 H     13.789520    6.734293   20.311256    ( 0.0000,  0.0000,  0.0000)
 133 H     10.780351    8.941263   19.631991    ( 0.0000,  0.0000,  0.0000)
 134 H     12.032228    8.915712   18.629095    ( 0.0000,  0.0000,  0.0000)
 135 H      8.620691    8.290968   19.694319    ( 0.0000,  0.0000,  0.0000)
 136 H      9.083507    9.341376   18.609154    ( 0.0000,  0.0000,  0.0000)
 137 H     12.299197    5.845799   20.180412    ( 0.0000,  0.0000,  0.0000)
 138 H     12.385171    7.589929   20.263475    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254185    2.554594   19.584725    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728371    4.777886   19.613497    ( 0.0000,  0.0000,  0.0000)
 141 O      9.208195    0.223384   19.575591    ( 0.0000,  0.0000,  0.0000)
 142 O     12.848653    2.381021   20.661286    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218135    6.846135   19.596422    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812074    8.914092   19.602312    ( 0.0000,  0.0000,  0.0000)
 145 O      9.248623    4.687878   19.565611    ( 0.0000,  0.0000,  0.0000)
 146 O     12.814818    6.726875   20.653684    ( 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  03:56:30  -4.40   +inf  -537.297724    3             
iter:   2  03:57:27  -5.59  -3.65  -537.296768    3             
iter:   3  03:58:24  -6.08  -3.73  -537.296184    2             
iter:   4  03:59:21  -5.68  -3.80  -537.295650    3             
iter:   5  04:00:18  -6.13  -3.96  -537.295321    3             
iter:   6  04:01:15  -6.57  -4.19  -537.295320    2             
iter:   7  04:02:12  -6.91  -4.27  -537.295234    2             
iter:   8  04:03:09  -6.75  -4.45  -537.295177    2             
iter:   9  04:04:06  -7.44  -4.54  -537.295199    2             

Converged after 9 iterations.

Dipole moment: (88.510767, -34.819399, -0.733777) |e|*Ang

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

Kinetic:       -1209.204152
Potential:     +906.082660
External:        +0.000000
XC:            -255.504046
Entropy (-ST):   -1.055328
Local:          +21.858003
--------------------------
Free energy:   -537.822863
Extrapolated:  -537.295199

Fermi level: -2.63504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77422    0.40044
  0   592     -2.68641    0.31284
  0   593     -2.64235    0.25914
  0   594     -2.58986    0.19447

  1   591     -2.76696    0.39453
  1   592     -2.71248    0.34223
  1   593     -2.69610    0.32405
  1   594     -2.63772    0.25336


No gap

Forces in eV/Ang:
  0 Cu   -0.00094    0.00030    0.03762
  1 Cu   -0.00505   -0.00051    0.04861
  2 Cu    0.00107   -0.00791    0.04184
  3 Cu    0.00696   -0.00138    0.02773
  4 Cu   -0.01781   -0.02305   -0.11983
  5 Cu   -0.00719    0.03016    0.03751
  6 Cu    0.02671   -0.00829   -0.02556
  7 Cu   -0.01089    0.00429   -0.07589
  8 Cu   -0.00090    0.00013    0.00076
  9 Cu   -0.00159    0.00009    0.00055
 10 Cu   -0.00065   -0.00058    0.00050
 11 Cu    0.00024   -0.00167    0.00218
 12 Cu   -0.00130   -0.00033    0.00273
 13 Cu    0.00198    0.00224    0.00308
 14 Cu    0.00055    0.00345    0.00379
 15 Cu   -0.00046    0.00082    0.00221
 16 Cu   -0.00041    0.00517    0.04820
 17 Cu    0.00889    0.00029    0.03706
 18 Cu    0.00748    0.00154    0.03691
 19 Cu   -0.00504   -0.00345    0.03453
 20 Cu   -0.01417   -0.04130   -0.04661
 21 Cu   -0.00210    0.02215   -0.10430
 22 Cu   -0.00687   -0.00304   -0.04637
 23 Cu   -0.00307    0.00066    0.00442
 24 Cu   -0.00164    0.00087    0.00224
 25 Cu   -0.00202   -0.00002   -0.00219
 26 Cu   -0.00067    0.00020   -0.00202
 27 Cu   -0.00271   -0.00102    0.00397
 28 Cu   -0.00090   -0.00152    0.00189
 29 Cu   -0.00332   -0.00082    0.00043
 30 Cu    0.00592    0.00239    0.04632
 31 Cu    0.00371   -0.00470    0.04983
 32 Cu    0.01001    0.01839   -0.08805
 33 Cu   -0.00415   -0.02013   -0.09047
 34 Cu   -0.00106   -0.00089    0.00201
 35 Cu    0.00073    0.00021    0.00445
 36 Cu   -0.00188    0.00159   -0.00365
 37 Cu    0.00106    0.00072    0.00077
 38 Cu   -0.00457    0.00811    0.04090
 39 Cu   -0.00373    0.00637    0.05261
 40 Cu   -0.01143   -0.00231   -0.10883
 41 Cu    0.00819   -0.00626   -0.08751
 42 Cu    0.00760    0.00609   -0.06616
 43 Cu   -0.00083    0.00148    0.00280
 44 Cu    0.00048   -0.00107    0.00511
 45 Cu   -0.00098   -0.00178    0.00064
 46 Cu    0.00019   -0.00178    0.00195
 47 Cu    0.00097   -0.00144    0.00216
 48 H     0.01694   -0.01645    0.00712
 49 H    -0.00147    0.00135   -0.00131
 50 H    -0.00620    0.00172    0.00219
 51 H    -0.01474    0.00507    0.01826
 52 H     0.01176    0.00527   -0.01035
 53 H    -0.01372   -0.02396    0.00266
 54 H    -0.00685   -0.00124   -0.01668
 55 H    -0.00622    0.00515    0.00327
 56 H    -0.01609    0.01766   -0.00161
 57 H    -0.00054    0.00364   -0.01065
 58 H    -0.00352   -0.00175   -0.01164
 59 H     0.00555   -0.00194    0.00698
 60 H    -0.00093    0.00936    0.01036
 61 H     0.00494    0.00177   -0.00165
 62 H     0.01979    0.03378   -0.01160
 63 H    -0.00962    0.00566   -0.04051
 64 H     0.01753    0.01982    0.01037
 65 H     0.00599    0.00933    0.00373
 66 O     0.02388   -0.02862    0.00776
 67 O     0.00948   -0.03701   -0.00183
 68 O    -0.02166   -0.02810    0.03412
 69 O     0.02212   -0.01163    0.00218
 70 O    -0.00985    0.01332    0.02255
 71 O     0.00222   -0.01306    0.00723
 72 O     0.01494    0.03520    0.01473
 73 O    -0.00673   -0.01735   -0.00095
 74 Cu    0.00023    0.00054    0.04151
 75 Cu   -0.00506   -0.00324    0.04742
 76 Cu   -0.00072   -0.00397    0.03991
 77 Cu    0.00204   -0.00606    0.02409
 78 Cu   -0.04257   -0.00970   -0.08604
 79 Cu   -0.01272    0.03226    0.03757
 80 Cu    0.00503   -0.02462   -0.07359
 81 Cu   -0.01372    0.00138   -0.08363
 82 Cu    0.00067    0.00037   -0.00249
 83 Cu    0.00031   -0.00102    0.00141
 84 Cu    0.00074    0.00159    0.00068
 85 Cu    0.00004   -0.00059    0.00562
 86 Cu    0.00305   -0.00313   -0.00072
 87 Cu    0.00254    0.00075   -0.00369
 88 Cu   -0.00084   -0.00181   -0.00003
 89 Cu   -0.00035    0.00022   -0.00157
 90 Cu   -0.00008    0.00442    0.04935
 91 Cu    0.01052   -0.00032    0.03961
 92 Cu    0.00548    0.00513    0.03799
 93 Cu   -0.00606   -0.00079    0.03289
 94 Cu   -0.01383   -0.04037   -0.04779
 95 Cu   -0.00175    0.02324   -0.10108
 96 Cu   -0.01991    0.00479   -0.09157
 97 Cu    0.00036    0.00031   -0.00052
 98 Cu    0.00122    0.00036    0.00179
 99 Cu    0.00170   -0.00035    0.00172
100 Cu   -0.00032   -0.00069    0.00051
101 Cu    0.00152   -0.00135    0.00021
102 Cu   -0.00001    0.00245   -0.00098
103 Cu    0.00184    0.00061   -0.00046
104 Cu   -0.00075    0.00147    0.04333
105 Cu    0.00082    0.00010    0.05244
106 Cu    0.00874    0.01484   -0.09187
107 Cu   -0.00090   -0.00697   -0.04263
108 Cu   -0.00027    0.00007    0.00355
109 Cu   -0.00155    0.00103    0.00167
110 Cu   -0.00061   -0.00113    0.00481
111 Cu   -0.00251    0.00193    0.00161
112 Cu   -0.00365    0.00761    0.04039
113 Cu   -0.00245    0.00492    0.05100
114 Cu   -0.00837   -0.02972   -0.07506
115 Cu    0.00635   -0.00743   -0.08429
116 Cu   -0.00176   -0.00025   -0.03218
117 Cu    0.00187   -0.00081   -0.00183
118 Cu    0.00030    0.00126   -0.00203
119 Cu    0.00039    0.00230   -0.00861
120 Cu    0.00067   -0.00260    0.00275
121 Cu   -0.00081    0.00179   -0.00182
122 H    -0.01489    0.03176   -0.01636
123 H     0.00057   -0.00123    0.00007
124 H    -0.00776   -0.00316    0.00801
125 H    -0.01118   -0.00242    0.00194
126 H    -0.00909    0.00499   -0.02058
127 H    -0.00138   -0.01426   -0.00614
128 H     0.01092    0.03065    0.00266
129 H    -0.02817    0.02978   -0.01697
130 H    -0.00486    0.00828   -0.00399
131 H     0.01240   -0.00268   -0.04092
132 H    -0.00616    0.01408    0.00653
133 H    -0.05210    0.00426   -0.00256
134 H    -0.02476    0.00859    0.01621
135 H    -0.00561   -0.01726   -0.01027
136 H    -0.00275   -0.00485    0.00126
137 H    -0.01524    0.01294   -0.00353
138 H     0.00456    0.01275    0.00528
139 O     0.00742    0.01695   -0.01532
140 O     0.01045    0.03117   -0.00353
141 O     0.00386    0.01710    0.00258
142 O     0.00399   -0.04225    0.00401
143 O    -0.00715   -0.00633    0.01649
144 O     0.05805   -0.01873   -0.03214
145 O     0.02795    0.02945   -0.00384
146 O     0.00613    0.00002    0.00297

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138283    1.486493   14.204047    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442678    3.694141   14.172913    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741225    1.485129   14.198450    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009807    3.699880   14.172242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277941    4.445548   16.312261    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992498    2.208465   16.321120    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695228    4.447910   16.243673    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430131    2.208434   16.271494    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728595    5.932354   14.185261    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014076    8.155220   14.180727    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292223    5.909086   14.198536    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580172    8.156340   14.169893    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574644    6.661832   16.237544    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288721    8.863411   16.269036    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000944    6.660997   16.279577    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302016    1.475507   14.192672    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588505    3.699935   14.204045    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163560    4.449964   16.230695    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580972    2.206653   16.381753    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157201    5.930647   14.174021    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441003    8.151258   14.171141    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717378    8.888207   16.248585    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432900    6.673357   16.277346    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145172    8.884269   16.244773    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318417    1.715465   19.821191    ( 0.0000,  0.0000,  0.0000)
  49 H      6.246469    2.975752   17.214767    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808829    2.511839   20.011066    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054506    4.627554   19.729191    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204763    4.640988   18.641528    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713980    3.798793   19.690233    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390730    4.684846   18.561878    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848134    1.615630   20.301254    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828140    3.195163   20.342345    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370657    5.988712   19.678626    ( 0.0000,  0.0000,  0.0000)
  58 H      7.480486    6.942219   18.612430    ( 0.0000,  0.0000,  0.0000)
  59 H      6.754709    6.912839   20.049809    ( 0.0000,  0.0000,  0.0000)
  60 H      3.071665    9.068570   19.675184    ( 0.0000,  0.0000,  0.0000)
  61 H      4.247117    9.085338   18.618220    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812779    8.265523   19.728847    ( 0.0000,  0.0000,  0.0000)
  63 H      1.266740    9.229850   18.586866    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854208    6.058432   20.308745    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847521    7.648759   20.318730    ( 0.0000,  0.0000,  0.0000)
  66 O      7.734146    2.557016   19.560155    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059110    4.655565   19.624107    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321741    0.220782   19.579982    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347366    2.404017   20.663828    ( 0.0000,  0.0000,  0.0000)
  70 O      7.703345    6.954798   19.582439    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079275    9.090516   19.599013    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304210    4.663007   19.557145    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363885    6.854584   20.650067    ( 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     8.847601    1.487507   14.207272    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148069    3.699107   14.191473    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450248    1.484496   14.195661    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721484    3.698901   14.169456    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995922    4.447574   16.316472    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705255    2.207682   16.314489    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422409    4.450373   16.238785    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145555    2.203749   16.268268    ( 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    11.443257    5.933361   14.185269    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725728    8.154939   14.181112    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006112    5.910213   14.199748    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290233    8.155214   14.172214    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291065    6.658306   16.253774    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002471    8.860253   16.275788    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720068    6.663242   16.286984    ( 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    14.010991    1.471019   14.190686    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290736    3.696441   14.182003    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881967    4.454059   16.303876    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290197    2.208923   16.361388    ( 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     8.871451    5.921575   14.190855    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152909    8.152632   14.169693    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434582    8.889918   16.251368    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153625    6.681653   16.270630    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856986    8.884004   16.242996    ( 0.0000,  0.0000,  0.0000)
 122 H      8.218364    1.749518   19.879640    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959592    2.972276   17.206553    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334169    2.492292   20.037340    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629152    4.754232   19.631300    ( 0.0000,  0.0000,  0.0000)
 126 H     11.966552    4.770125   18.644844    ( 0.0000,  0.0000,  0.0000)
 127 H      8.653062    3.852768   19.657291    ( 0.0000,  0.0000,  0.0000)
 128 H     12.396155    1.573572   20.286486    ( 0.0000,  0.0000,  0.0000)
 129 H     12.335686    3.165381   20.318810    ( 0.0000,  0.0000,  0.0000)
 130 H      8.678303    5.506298   19.693284    ( 0.0000,  0.0000,  0.0000)
 131 H     15.003450    6.878454   18.617400    ( 0.0000,  0.0000,  0.0000)
 132 H     13.790524    6.736310   20.310867    ( 0.0000,  0.0000,  0.0000)
 133 H     10.779700    8.940226   19.631224    ( 0.0000,  0.0000,  0.0000)
 134 H     12.029924    8.913291   18.628181    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622491    8.289138   19.691313    ( 0.0000,  0.0000,  0.0000)
 136 H      9.084324    9.341811   18.609236    ( 0.0000,  0.0000,  0.0000)
 137 H     12.298459    5.848222   20.179377    ( 0.0000,  0.0000,  0.0000)
 138 H     12.387935    7.591404   20.264732    ( 0.0000,  0.0000,  0.0000)
 139 O     15.253836    2.555676   19.584344    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727114    4.786720   19.611775    ( 0.0000,  0.0000,  0.0000)
 141 O      9.208439    0.223167   19.575897    ( 0.0000,  0.0000,  0.0000)
 142 O     12.847474    2.382444   20.660737    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216918    6.846305   19.595195    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812803    8.910839   19.601088    ( 0.0000,  0.0000,  0.0000)
 145 O      9.252705    4.689808   19.564978    ( 0.0000,  0.0000,  0.0000)
 146 O     12.815939    6.729503   20.656203    ( 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  04:05:42  -4.50   +inf  -537.300116    3             
iter:   2  04:06:39  -5.20  -3.49  -537.299026    3             
iter:   3  04:07:36  -6.08  -3.54  -537.296663    2             
iter:   4  04:08:33  -5.74  -3.84  -537.296350    3             
iter:   5  04:09:30  -6.21  -4.06  -537.296089    2             
iter:   6  04:10:27  -6.59  -4.16  -537.295983    2             
iter:   7  04:11:24  -6.80  -4.29  -537.295986    2             
iter:   8  04:12:21  -6.80  -4.46  -537.296040    2             
iter:   9  04:13:18  -7.26  -4.63  -537.296065    2             
iter:  10  04:14:15  -7.68  -4.60  -537.296006    2             

Converged after 10 iterations.

Dipole moment: (88.548725, -34.480357, -0.738387) |e|*Ang

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

Kinetic:       -1209.565474
Potential:     +906.366394
External:        +0.000000
XC:            -255.412503
Entropy (-ST):   -1.055300
Local:          +21.843227
--------------------------
Free energy:   -537.823655
Extrapolated:  -537.296006

Fermi level: -2.63755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77687    0.40055
  0   592     -2.68891    0.31282
  0   593     -2.64487    0.25915
  0   594     -2.59228    0.19436

  1   591     -2.76944    0.39450
  1   592     -2.71499    0.34223
  1   593     -2.69856    0.32398
  1   594     -2.64026    0.25339


No gap

Forces in eV/Ang:
  0 Cu   -0.00086    0.00033    0.03678
  1 Cu   -0.00503   -0.00025    0.04774
  2 Cu    0.00146   -0.00789    0.04095
  3 Cu    0.00719   -0.00132    0.02632
  4 Cu   -0.01749   -0.02298   -0.11900
  5 Cu   -0.00666    0.02946    0.03820
  6 Cu    0.02691   -0.00813   -0.02442
  7 Cu   -0.01071    0.00446   -0.07514
  8 Cu    0.00036   -0.00134    0.00167
  9 Cu    0.00052   -0.00042   -0.00235
 10 Cu    0.00039    0.00042   -0.00141
 11 Cu   -0.00049   -0.00090   -0.00313
 12 Cu    0.00152    0.00106    0.00193
 13 Cu    0.00015    0.00011   -0.00144
 14 Cu   -0.00050   -0.00020    0.00034
 15 Cu    0.00074   -0.00120   -0.00175
 16 Cu   -0.00038    0.00519    0.04726
 17 Cu    0.00902    0.00027    0.03600
 18 Cu    0.00760    0.00139    0.03568
 19 Cu   -0.00481   -0.00370    0.03353
 20 Cu   -0.01512   -0.04122   -0.04707
 21 Cu   -0.00289    0.02215   -0.10279
 22 Cu   -0.00728   -0.00348   -0.04617
 23 Cu   -0.00156   -0.00002   -0.00338
 24 Cu   -0.00078    0.00008   -0.00224
 25 Cu   -0.00022   -0.00073   -0.00377
 26 Cu   -0.00089   -0.00151   -0.00235
 27 Cu    0.00237   -0.00247    0.00297
 28 Cu   -0.00065    0.00056    0.00092
 29 Cu   -0.00033   -0.00027   -0.00053
 30 Cu    0.00607    0.00230    0.04559
 31 Cu    0.00345   -0.00459    0.04957
 32 Cu    0.00895    0.01878   -0.08984
 33 Cu   -0.00380   -0.01979   -0.09135
 34 Cu   -0.00143   -0.00101   -0.00209
 35 Cu   -0.00052    0.00235   -0.00036
 36 Cu   -0.00032   -0.00018   -0.00012
 37 Cu    0.00257    0.00029    0.00151
 38 Cu   -0.00438    0.00809    0.03976
 39 Cu   -0.00357    0.00624    0.05174
 40 Cu   -0.01012   -0.00209   -0.10833
 41 Cu    0.00844   -0.00683   -0.08584
 42 Cu    0.00825    0.00653   -0.06476
 43 Cu    0.00031    0.00047   -0.00228
 44 Cu   -0.00073    0.00040   -0.00020
 45 Cu   -0.00117    0.00194   -0.00085
 46 Cu   -0.00274   -0.00002    0.00073
 47 Cu   -0.00037   -0.00029   -0.00127
 48 H    -0.00170    0.01327   -0.00412
 49 H    -0.00052    0.00058    0.00303
 50 H     0.01557    0.00337   -0.00595
 51 H    -0.01371    0.00175   -0.00344
 52 H    -0.00419    0.00490   -0.01902
 53 H    -0.00602   -0.00356    0.00352
 54 H    -0.00353   -0.00057   -0.02088
 55 H     0.01745    0.02604    0.01840
 56 H     0.00551   -0.00020    0.00418
 57 H    -0.01311    0.01433   -0.00288
 58 H    -0.00199   -0.00337    0.02280
 59 H     0.00194    0.00426    0.00185
 60 H    -0.02709    0.00461    0.00886
 61 H     0.00000    0.00802    0.01235
 62 H    -0.02211   -0.03307    0.00514
 63 H    -0.00313    0.00151    0.03939
 64 H     0.01870    0.02271    0.01499
 65 H     0.00837    0.00355    0.00506
 66 O    -0.03357    0.04755   -0.00294
 67 O     0.02417   -0.00461    0.02853
 68 O     0.02871    0.04745   -0.05855
 69 O    -0.02073   -0.01505   -0.02110
 70 O    -0.01358   -0.00378   -0.01671
 71 O     0.02680   -0.00853   -0.00937
 72 O     0.00784    0.01530    0.01623
 73 O    -0.02408   -0.02772   -0.01722
 74 Cu   -0.00040   -0.00008    0.04079
 75 Cu   -0.00494   -0.00304    0.04707
 76 Cu   -0.00098   -0.00430    0.03934
 77 Cu    0.00145   -0.00615    0.02366
 78 Cu   -0.04288   -0.00964   -0.08682
 79 Cu   -0.01306    0.03302    0.03504
 80 Cu    0.00474   -0.02487   -0.07377
 81 Cu   -0.01366    0.00153   -0.08384
 82 Cu    0.00010    0.00058   -0.00278
 83 Cu   -0.00044    0.00021   -0.00086
 84 Cu    0.00089    0.00231   -0.00432
 85 Cu    0.00015    0.00125   -0.00023
 86 Cu   -0.00164    0.00120    0.00419
 87 Cu   -0.00134    0.00010    0.00851
 88 Cu   -0.00076    0.00098    0.00237
 89 Cu    0.00053    0.00046    0.00623
 90 Cu   -0.00003    0.00460    0.04856
 91 Cu    0.01058   -0.00042    0.03847
 92 Cu    0.00525    0.00557    0.03739
 93 Cu   -0.00631   -0.00101    0.03179
 94 Cu   -0.01409   -0.04041   -0.04799
 95 Cu   -0.00137    0.02281   -0.10139
 96 Cu   -0.01933    0.00490   -0.09203
 97 Cu   -0.00101    0.00036   -0.00060
 98 Cu    0.00054   -0.00059   -0.00332
 99 Cu    0.00045   -0.00092   -0.00081
100 Cu    0.00148    0.00066    0.00029
101 Cu   -0.00178    0.00039    0.00114
102 Cu   -0.00084   -0.00046    0.00172
103 Cu   -0.00044    0.00006   -0.00344
104 Cu   -0.00047    0.00116    0.04258
105 Cu    0.00129    0.00024    0.05164
106 Cu    0.00887    0.01517   -0.09235
107 Cu   -0.00154   -0.00626   -0.04375
108 Cu    0.00075   -0.00074   -0.00215
109 Cu    0.00093    0.00028   -0.00276
110 Cu    0.00180    0.00242    0.00041
111 Cu   -0.00082   -0.00089    0.00036
112 Cu   -0.00384    0.00795    0.03966
113 Cu   -0.00272    0.00494    0.05024
114 Cu   -0.00930   -0.02989   -0.07694
115 Cu    0.00721   -0.00749   -0.08530
116 Cu   -0.00183   -0.00045   -0.03285
117 Cu   -0.00133   -0.00022   -0.00077
118 Cu   -0.00200   -0.00085   -0.00136
119 Cu   -0.00022   -0.00178    0.00064
120 Cu    0.00189   -0.00120    0.00137
121 Cu    0.00311   -0.00053    0.00431
122 H     0.02328   -0.03456    0.01016
123 H    -0.00170   -0.00096    0.00160
124 H    -0.01069    0.00476    0.00517
125 H    -0.02351    0.01214    0.00778
126 H    -0.01095    0.03403    0.01466
127 H     0.01363    0.01715   -0.00513
128 H    -0.00181    0.00632   -0.00844
129 H    -0.01803    0.02375   -0.01104
130 H    -0.00700    0.00200   -0.00166
131 H     0.00992   -0.00174    0.00778
132 H    -0.02378    0.01270    0.02290
133 H    -0.00888   -0.00357    0.00501
134 H    -0.00603   -0.00820   -0.01718
135 H    -0.00925   -0.01648    0.00201
136 H     0.00477   -0.00186    0.01147
137 H    -0.00294    0.03033    0.00568
138 H    -0.00283    0.03635    0.00525
139 O     0.02155   -0.01730    0.00129
140 O     0.06540   -0.01743   -0.03191
141 O     0.00439    0.02556   -0.01776
142 O     0.00388   -0.00322   -0.00268
143 O     0.01324   -0.02471   -0.03616
144 O    -0.00251    0.03707   -0.00727
145 O    -0.02421   -0.01434   -0.00226
146 O     0.05097   -0.04313   -0.02529

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     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H     H      H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138137    1.486560   14.204184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442404    3.694227   14.173218    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740847    1.484990   14.199032    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009648    3.699637   14.172738    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277576    4.445907   16.312508    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992242    2.208431   16.321777    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695098    4.448261   16.244776    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429795    2.208589   16.272361    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728161    5.932431   14.186307    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013775    8.155538   14.181257    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291936    5.909290   14.198289    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579876    8.156289   14.169495    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574345    6.661800   16.238822    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288598    8.863077   16.269913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000477    6.660951   16.280061    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301693    1.475355   14.193214    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588592    3.699965   14.204703    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163208    4.450389   16.230641    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581030    2.206606   16.382335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157106    5.931212   14.174758    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441175    8.151087   14.172258    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717263    8.887947   16.249603    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433007    6.673180   16.278807    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145257    8.884301   16.245472    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319023    1.715729   19.821401    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245731    2.976391   17.213870    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812211    2.513768   20.007473    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054374    4.629534   19.732816    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207308    4.643696   18.641339    ( 0.0000,  0.0000,  0.0000)
  53 H      0.711998    3.797472   19.689552    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387206    4.684481   18.559431    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848582    1.618659   20.304036    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828627    3.197487   20.342003    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370358    5.992393   19.675480    ( 0.0000,  0.0000,  0.0000)
  58 H      7.480214    6.942258   18.613792    ( 0.0000,  0.0000,  0.0000)
  59 H      6.758822    6.913350   20.053509    ( 0.0000,  0.0000,  0.0000)
  60 H      3.072701    9.073584   19.679013    ( 0.0000,  0.0000,  0.0000)
  61 H      4.248262    9.089430   18.620925    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812167    8.265172   19.726983    ( 0.0000,  0.0000,  0.0000)
  63 H      1.262080    9.230413   18.584847    ( 0.0000,  0.0000,  0.0000)
  64 H      4.858871    6.061064   20.309158    ( 0.0000,  0.0000,  0.0000)
  65 H      4.849939    7.650448   20.320995    ( 0.0000,  0.0000,  0.0000)
  66 O      7.735539    2.559242   19.560362    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061516    4.651682   19.625969    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321646    0.224807   19.575898    ( 0.0000,  0.0000,  0.0000)
  69 O      5.350114    2.404715   20.662056    ( 0.0000,  0.0000,  0.0000)
  70 O      7.703436    6.955653   19.583532    ( 0.0000,  0.0000,  0.0000)
  71 O      4.080548    9.088647   19.601574    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303523    4.663935   19.557520    ( 0.0000,  0.0000,  0.0000)
  73 O      5.364463    6.854739   20.651415    ( 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     8.847463    1.487614   14.206490    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148099    3.699140   14.191678    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450337    1.484650   14.195641    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721375    3.698832   14.170157    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996101    4.447257   16.316891    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705776    2.207757   16.314341    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422326    4.450014   16.239506    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145491    2.203597   16.268051    ( 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    11.443720    5.933409   14.185971    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726151    8.154917   14.182225    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006339    5.910356   14.200794    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290278    8.155255   14.172718    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291056    6.658529   16.255201    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002398    8.860586   16.276904    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720120    6.663618   16.288656    ( 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    14.011058    1.470872   14.191251    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290412    3.696693   14.182072    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881974    4.454112   16.304926    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289839    2.209192   16.361735    ( 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     8.871758    5.921620   14.190882    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153170    8.152784   14.169331    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434503    8.890291   16.250862    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153951    6.681574   16.271308    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856890    8.884112   16.242283    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220157    1.750717   19.877883    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959867    2.972094   17.207222    ( 0.0000,  0.0000,  0.0000)
 124 H     14.333915    2.493927   20.037189    ( 0.0000,  0.0000,  0.0000)
 125 H     10.627617    4.761661   19.630719    ( 0.0000,  0.0000,  0.0000)
 126 H     11.962299    4.781545   18.640053    ( 0.0000,  0.0000,  0.0000)
 127 H      8.659991    3.854116   19.654176    ( 0.0000,  0.0000,  0.0000)
 128 H     12.394271    1.576456   20.285021    ( 0.0000,  0.0000,  0.0000)
 129 H     12.331553    3.168315   20.318023    ( 0.0000,  0.0000,  0.0000)
 130 H      8.683204    5.509158   19.692889    ( 0.0000,  0.0000,  0.0000)
 131 H     15.004650    6.876388   18.613405    ( 0.0000,  0.0000,  0.0000)
 132 H     13.789898    6.740071   20.311169    ( 0.0000,  0.0000,  0.0000)
 133 H     10.777352    8.938582   19.630775    ( 0.0000,  0.0000,  0.0000)
 134 H     12.025500    8.908781   18.624861    ( 0.0000,  0.0000,  0.0000)
 135 H      8.623618    8.285689   19.686992    ( 0.0000,  0.0000,  0.0000)
 136 H      9.085262    9.342553   18.608513    ( 0.0000,  0.0000,  0.0000)
 137 H     12.296663    5.853241   20.176334    ( 0.0000,  0.0000,  0.0000)
 138 H     12.390991    7.596947   20.265656    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254580    2.556762   19.584207    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727717    4.797650   19.607680    ( 0.0000,  0.0000,  0.0000)
 141 O      9.208594    0.224407   19.576483    ( 0.0000,  0.0000,  0.0000)
 142 O     12.845802    2.385417   20.659513    ( 0.0000,  0.0000,  0.0000)
 143 O     15.217563    6.843140   19.591121    ( 0.0000,  0.0000,  0.0000)
 144 O     11.813223    8.909930   19.599680    ( 0.0000,  0.0000,  0.0000)
 145 O      9.256717    4.693580   19.564331    ( 0.0000,  0.0000,  0.0000)
 146 O     12.823727    6.731031   20.656449    ( 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  04:15:51  -4.06   +inf  -537.307224    3             
iter:   2  04:16:48  -4.79  -3.28  -537.300276    3             
iter:   3  04:17:45  -5.53  -3.37  -537.296264    3             
iter:   4  04:18:42  -5.44  -3.63  -537.294947    3             
iter:   5  04:19:39  -5.64  -3.78  -537.294058    2             
iter:   6  04:20:36  -6.05  -3.93  -537.293718    3             
iter:   7  04:21:33  -6.70  -4.05  -537.293655    2             
iter:   8  04:22:30  -6.19  -4.15  -537.293719    2             
iter:   9  04:23:27  -7.07  -4.38  -537.293616    2             
iter:  10  04:24:24  -7.57  -4.55  -537.293632    2             

Converged after 10 iterations.

Dipole moment: (88.546738, -34.244375, -0.742193) |e|*Ang

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

Kinetic:       -1209.621648
Potential:     +906.393984
External:        +0.000000
XC:            -255.381000
Entropy (-ST):   -1.055355
Local:          +21.842710
--------------------------
Free energy:   -537.821309
Extrapolated:  -537.293632

Fermi level: -2.63822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77750    0.40052
  0   592     -2.68970    0.31296
  0   593     -2.64536    0.25893
  0   594     -2.59283    0.19422

  1   591     -2.77011    0.39450
  1   592     -2.71557    0.34214
  1   593     -2.69929    0.32405
  1   594     -2.64109    0.25359


No gap

Forces in eV/Ang:
  0 Cu   -0.00120    0.00042    0.03940
  1 Cu   -0.00522   -0.00031    0.05045
  2 Cu    0.00098   -0.00762    0.04279
  3 Cu    0.00644   -0.00130    0.02859
  4 Cu   -0.01778   -0.02284   -0.11468
  5 Cu   -0.00651    0.02875    0.04187
  6 Cu    0.02702   -0.00831   -0.01990
  7 Cu   -0.01088    0.00463   -0.07134
  8 Cu    0.00130   -0.00186    0.00450
  9 Cu    0.00194   -0.00044   -0.00217
 10 Cu    0.00091    0.00082   -0.00083
 11 Cu   -0.00056    0.00075   -0.00379
 12 Cu    0.00560    0.00366    0.00010
 13 Cu   -0.00044   -0.00362   -0.00487
 14 Cu    0.00116   -0.00239    0.00443
 15 Cu    0.00066   -0.00426   -0.00540
 16 Cu   -0.00024    0.00533    0.05015
 17 Cu    0.00910    0.00025    0.03877
 18 Cu    0.00717    0.00143    0.03843
 19 Cu   -0.00493   -0.00359    0.03628
 20 Cu   -0.01628   -0.04078   -0.04552
 21 Cu   -0.00451    0.02190   -0.09858
 22 Cu   -0.00706   -0.00394   -0.04319
 23 Cu    0.00067   -0.00122   -0.00793
 24 Cu    0.00045   -0.00175   -0.00198
 25 Cu    0.00145   -0.00104    0.00103
 26 Cu   -0.00033   -0.00259    0.00267
 27 Cu    0.00353   -0.00412   -0.00587
 28 Cu   -0.00099    0.00113   -0.00187
 29 Cu    0.00477    0.00154    0.00060
 30 Cu    0.00616    0.00220    0.04841
 31 Cu    0.00396   -0.00458    0.05228
 32 Cu    0.00819    0.01918   -0.08865
 33 Cu   -0.00394   -0.01929   -0.08899
 34 Cu   -0.00009    0.00003   -0.00176
 35 Cu   -0.00199    0.00306   -0.00056
 36 Cu   -0.00358   -0.00057    0.00674
 37 Cu    0.00097    0.00201   -0.00071
 38 Cu   -0.00486    0.00788    0.04212
 39 Cu   -0.00407    0.00624    0.05408
 40 Cu   -0.00930   -0.00203   -0.10391
 41 Cu    0.00798   -0.00744   -0.08085
 42 Cu    0.00814    0.00687   -0.06039
 43 Cu   -0.00016   -0.00125   -0.00340
 44 Cu   -0.00223    0.00180   -0.00248
 45 Cu   -0.00112    0.00360    0.00066
 46 Cu   -0.00717    0.00497    0.00083
 47 Cu   -0.00302   -0.00263   -0.00692
 48 H    -0.01051    0.03367   -0.01206
 49 H     0.00194   -0.00046    0.00626
 50 H    -0.07176   -0.00205    0.04342
 51 H     0.06594   -0.00461   -0.03632
 52 H    -0.03337   -0.00058    0.06340
 53 H     0.02710    0.03910    0.00687
 54 H     0.00097    0.00012    0.08044
 55 H    -0.01549   -0.04327   -0.00991
 56 H     0.04397   -0.05491    0.02481
 57 H     0.07502   -0.12448    0.01388
 58 H    -0.01634   -0.00472    0.01762
 59 H    -0.05328    0.00818    0.01374
 60 H    -0.01677   -0.00564   -0.00759
 61 H    -0.00648    0.00580    0.00970
 62 H     0.05077    0.09020   -0.01251
 63 H     0.00127    0.02034   -0.04725
 64 H    -0.05793   -0.07934   -0.02439
 65 H    -0.00133   -0.00405    0.00158
 66 O     0.10057    0.03847   -0.05789
 67 O    -0.06202    0.02714   -0.04780
 68 O    -0.05994   -0.14515    0.07610
 69 O    -0.03716    0.11265   -0.00089
 70 O     0.07246   -0.00031   -0.03777
 71 O     0.00797    0.00580   -0.00515
 72 O     0.01737   -0.06033   -0.09980
 73 O     0.05983    0.08109    0.03272
 74 Cu   -0.00017    0.00040    0.04352
 75 Cu   -0.00481   -0.00296    0.04940
 76 Cu   -0.00070   -0.00414    0.04219
 77 Cu    0.00194   -0.00598    0.02648
 78 Cu   -0.04215   -0.00969   -0.08448
 79 Cu   -0.01211    0.03323    0.03522
 80 Cu    0.00385   -0.02539   -0.07087
 81 Cu   -0.01370    0.00105   -0.08023
 82 Cu   -0.00011    0.00022    0.00051
 83 Cu   -0.00084    0.00150   -0.00018
 84 Cu    0.00073    0.00190   -0.00657
 85 Cu    0.00097    0.00287   -0.00250
 86 Cu   -0.00359    0.00779    0.00379
 87 Cu   -0.00387    0.00168    0.01148
 88 Cu    0.00106    0.00295   -0.00257
 89 Cu   -0.00049    0.00465    0.00626
 90 Cu    0.00017    0.00425    0.05055
 91 Cu    0.01067   -0.00052    0.04022
 92 Cu    0.00554    0.00514    0.03960
 93 Cu   -0.00594   -0.00114    0.03379
 94 Cu   -0.01465   -0.04027   -0.04345
 95 Cu   -0.00072    0.02247   -0.09636
 96 Cu   -0.01908    0.00527   -0.08805
 97 Cu   -0.00184    0.00035   -0.00070
 98 Cu   -0.00034   -0.00151   -0.00867
 99 Cu   -0.00105   -0.00082   -0.00112
100 Cu    0.00147    0.00050    0.00278
101 Cu   -0.00372    0.00242   -0.00859
102 Cu    0.00423   -0.00458    0.00326
103 Cu    0.00266   -0.00395   -0.00902
104 Cu   -0.00027    0.00159    0.04450
105 Cu    0.00110    0.00024    0.05350
106 Cu    0.00800    0.01536   -0.08984
107 Cu   -0.00158   -0.00558   -0.04205
108 Cu    0.00058   -0.00006   -0.00456
109 Cu    0.00215   -0.00024   -0.00225
110 Cu    0.00044    0.00409   -0.00617
111 Cu    0.00287   -0.00325    0.00038
112 Cu   -0.00355    0.00789    0.04218
113 Cu   -0.00272    0.00495    0.05257
114 Cu   -0.00900   -0.02970   -0.07565
115 Cu    0.00855   -0.00707   -0.08113
116 Cu   -0.00093   -0.00033   -0.02981
117 Cu   -0.00351    0.00051    0.00417
118 Cu   -0.00311   -0.00281   -0.00036
119 Cu    0.00136   -0.00495    0.00402
120 Cu   -0.00074   -0.00286   -0.00243
121 Cu    0.00029   -0.00314    0.00744
122 H     0.00912   -0.02297    0.00714
123 H    -0.00299   -0.00079    0.00177
124 H     0.01663    0.01124   -0.01071
125 H    -0.00849    0.01231    0.00403
126 H     0.00527    0.04394   -0.00653
127 H    -0.00256    0.03153    0.00361
128 H     0.00687    0.01263   -0.00707
129 H     0.01730   -0.00745    0.00222
130 H    -0.04461    0.02805    0.00583
131 H     0.01117   -0.00131    0.00624
132 H     0.16854   -0.00642   -0.04675
133 H     0.05589   -0.00177    0.01427
134 H     0.00043   -0.01047    0.00917
135 H     0.02238    0.04609    0.01693
136 H     0.01588   -0.00035    0.04340
137 H     0.04519    0.02086    0.00552
138 H     0.06120   -0.06371    0.05725
139 O    -0.00972   -0.04074    0.02331
140 O     0.02705   -0.03579    0.01457
141 O    -0.04758   -0.05118   -0.06562
142 O    -0.03076    0.02753   -0.02931
143 O    -0.05068    0.18363   -0.04832
144 O    -0.07880    0.03520   -0.02874
145 O     0.00321   -0.06923   -0.00527
146 O    -0.31989    0.09756    0.00059

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138244    1.486511   14.204084    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442605    3.694164   14.172994    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741125    1.485092   14.198605    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009765    3.699815   14.172374    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277844    4.445643   16.312326    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992430    2.208456   16.321295    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695193    4.448003   16.243967    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430041    2.208475   16.271725    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728479    5.932374   14.185539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013996    8.155305   14.180868    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292147    5.909140   14.198470    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580093    8.156326   14.169787    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574564    6.661823   16.237884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288688    8.863323   16.269269    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000820    6.660985   16.279706    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301930    1.475467   14.192817    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588528    3.699943   14.204220    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163467    4.450077   16.230681    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580987    2.206641   16.381907    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157175    5.930797   14.174217    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441049    8.151213   14.171438    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717347    8.888138   16.248856    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432928    6.673310   16.277734    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145195    8.884278   16.244959    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318578    1.715535   19.821247    ( 0.0000,  0.0000,  0.0000)
  49 H      6.246273    2.975922   17.214528    ( 0.0000,  0.0000,  0.0000)
  50 H      6.809729    2.512352   20.010111    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054471    4.628081   19.730155    ( 0.0000,  0.0000,  0.0000)
  52 H      4.205440    4.641708   18.641478    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713453    3.798442   19.690052    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389793    4.684749   18.561227    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848253    1.616435   20.301994    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828270    3.195781   20.342254    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370577    5.989691   19.677790    ( 0.0000,  0.0000,  0.0000)
  58 H      7.480414    6.942229   18.612792    ( 0.0000,  0.0000,  0.0000)
  59 H      6.755803    6.912975   20.050792    ( 0.0000,  0.0000,  0.0000)
  60 H      3.071941    9.069903   19.676202    ( 0.0000,  0.0000,  0.0000)
  61 H      4.247422    9.086426   18.618939    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812617    8.265430   19.728352    ( 0.0000,  0.0000,  0.0000)
  63 H      1.265501    9.230000   18.586330    ( 0.0000,  0.0000,  0.0000)
  64 H      4.855448    6.059132   20.308855    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848164    7.649208   20.319332    ( 0.0000,  0.0000,  0.0000)
  66 O      7.734516    2.557608   19.560210    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059749    4.654532   19.624602    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321716    0.221852   19.578896    ( 0.0000,  0.0000,  0.0000)
  69 O      5.348097    2.404202   20.663357    ( 0.0000,  0.0000,  0.0000)
  70 O      7.703369    6.955025   19.582729    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079614    9.090019   19.599694    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304027    4.663254   19.557245    ( 0.0000,  0.0000,  0.0000)
  73 O      5.364038    6.854625   20.650426    ( 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     8.847564    1.487535   14.207064    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148077    3.699116   14.191528    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450272    1.484537   14.195656    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721455    3.698883   14.169643    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995969    4.447490   16.316583    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705394    2.207702   16.314450    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422387    4.450278   16.238977    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145538    2.203709   16.268210    ( 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    11.443380    5.933374   14.185455    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725841    8.154933   14.181408    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006173    5.910251   14.200026    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290245    8.155225   14.172348    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291063    6.658365   16.254153    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002452    8.860341   16.276085    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720082    6.663342   16.287429    ( 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    14.011009    1.470980   14.190836    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290650    3.696508   14.182022    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881969    4.454073   16.304156    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290102    2.208995   16.361480    ( 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     8.871533    5.921587   14.190862    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152978    8.152672   14.169597    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434561    8.890017   16.251234    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153712    6.681632   16.270810    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856961    8.884033   16.242806    ( 0.0000,  0.0000,  0.0000)
 122 H      8.218841    1.749837   19.879173    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959665    2.972228   17.206731    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334101    2.492727   20.037300    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628744    4.756207   19.631146    ( 0.0000,  0.0000,  0.0000)
 126 H     11.965421    4.773162   18.643570    ( 0.0000,  0.0000,  0.0000)
 127 H      8.654904    3.853127   19.656463    ( 0.0000,  0.0000,  0.0000)
 128 H     12.395654    1.574339   20.286097    ( 0.0000,  0.0000,  0.0000)
 129 H     12.334587    3.166161   20.318601    ( 0.0000,  0.0000,  0.0000)
 130 H      8.679606    5.507059   19.693179    ( 0.0000,  0.0000,  0.0000)
 131 H     15.003769    6.877905   18.616338    ( 0.0000,  0.0000,  0.0000)
 132 H     13.790357    6.737310   20.310947    ( 0.0000,  0.0000,  0.0000)
 133 H     10.779076    8.939789   19.631104    ( 0.0000,  0.0000,  0.0000)
 134 H     12.028748    8.912092   18.627298    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622791    8.288221   19.690164    ( 0.0000,  0.0000,  0.0000)
 136 H      9.084574    9.342008   18.609044    ( 0.0000,  0.0000,  0.0000)
 137 H     12.297981    5.849557   20.178568    ( 0.0000,  0.0000,  0.0000)
 138 H     12.388747    7.592878   20.264978    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254034    2.555965   19.584308    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727275    4.789626   19.610687    ( 0.0000,  0.0000,  0.0000)
 141 O      9.208480    0.223497   19.576053    ( 0.0000,  0.0000,  0.0000)
 142 O     12.847030    2.383235   20.660412    ( 0.0000,  0.0000,  0.0000)
 143 O     15.217089    6.845464   19.594112    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812915    8.910597   19.600714    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253772    4.690811   19.564806    ( 0.0000,  0.0000,  0.0000)
 146 O     12.818010    6.729909   20.656269    ( 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  04:25:59  -4.25   +inf  -537.313412    3             
iter:   2  04:26:56  -4.55  -3.21  -537.308271    3             
iter:   3  04:27:53  -5.39  -3.31  -537.297702    2             
iter:   4  04:28:51  -5.50  -3.74  -537.296800    3             
iter:   5  04:29:48  -6.00  -3.96  -537.296645    2             
iter:   6  04:30:45  -6.30  -4.00  -537.296526    3             
iter:   7  04:31:42  -6.56  -4.15  -537.296413    2             
iter:   8  04:32:39  -6.67  -4.33  -537.296357    2             
iter:   9  04:33:36  -7.06  -4.48  -537.296275    2             
iter:  10  04:34:33  -7.49  -4.48  -537.296273    2             

Converged after 10 iterations.

Dipole moment: (88.550718, -34.416947, -0.736721) |e|*Ang

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

Kinetic:       -1209.633945
Potential:     +906.418989
External:        +0.000000
XC:            -255.405788
Entropy (-ST):   -1.055432
Local:          +21.852186
--------------------------
Free energy:   -537.823989
Extrapolated:  -537.296273

Fermi level: -2.63723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77639    0.40042
  0   592     -2.68869    0.31294
  0   593     -2.64452    0.25910
  0   594     -2.59201    0.19441

  1   591     -2.76905    0.39444
  1   592     -2.71465    0.34221
  1   593     -2.69821    0.32394
  1   594     -2.64002    0.25348


No gap

Forces in eV/Ang:
  0 Cu   -0.00085    0.00012    0.03536
  1 Cu   -0.00496   -0.00044    0.04656
  2 Cu    0.00130   -0.00795    0.03961
  3 Cu    0.00708   -0.00131    0.02516
  4 Cu   -0.01741   -0.02299   -0.11933
  5 Cu   -0.00670    0.02913    0.03817
  6 Cu    0.02697   -0.00797   -0.02471
  7 Cu   -0.01079    0.00440   -0.07557
  8 Cu    0.00010   -0.00111    0.00263
  9 Cu    0.00010   -0.00038   -0.00055
 10 Cu   -0.00030    0.00048   -0.00027
 11 Cu   -0.00054   -0.00056   -0.00183
 12 Cu   -0.00202    0.00050    0.00122
 13 Cu   -0.00255    0.00060   -0.00035
 14 Cu   -0.00118   -0.00102   -0.00404
 15 Cu    0.00184    0.00010   -0.00223
 16 Cu   -0.00057    0.00499    0.04632
 17 Cu    0.00888    0.00047    0.03466
 18 Cu    0.00753    0.00156    0.03468
 19 Cu   -0.00508   -0.00353    0.03248
 20 Cu   -0.01527   -0.04131   -0.04745
 21 Cu   -0.00302    0.02213   -0.10315
 22 Cu   -0.00716   -0.00342   -0.04582
 23 Cu   -0.00165   -0.00008   -0.00237
 24 Cu   -0.00061   -0.00049   -0.00117
 25 Cu    0.00008   -0.00057   -0.00248
 26 Cu   -0.00024   -0.00167   -0.00079
 27 Cu   -0.00036   -0.00057   -0.00117
 28 Cu   -0.00144    0.00023    0.00054
 29 Cu   -0.00188   -0.00041   -0.00009
 30 Cu    0.00597    0.00247    0.04407
 31 Cu    0.00360   -0.00484    0.04783
 32 Cu    0.00876    0.01889   -0.09051
 33 Cu   -0.00408   -0.01972   -0.09167
 34 Cu   -0.00069   -0.00095   -0.00083
 35 Cu   -0.00014    0.00236    0.00027
 36 Cu    0.00313   -0.00240   -0.00373
 37 Cu    0.00076   -0.00061   -0.00130
 38 Cu   -0.00450    0.00813    0.03830
 39 Cu   -0.00346    0.00621    0.05055
 40 Cu   -0.01048   -0.00204   -0.10826
 41 Cu    0.00831   -0.00687   -0.08606
 42 Cu    0.00811    0.00693   -0.06491
 43 Cu   -0.00009    0.00038   -0.00259
 44 Cu   -0.00127    0.00071    0.00029
 45 Cu   -0.00092    0.00284   -0.00300
 46 Cu   -0.00014   -0.00088   -0.00117
 47 Cu    0.00220    0.00216   -0.00329
 48 H    -0.00381    0.01669   -0.00705
 49 H     0.00034   -0.00031    0.00428
 50 H    -0.01115   -0.00069    0.01159
 51 H     0.00749   -0.00090   -0.01743
 52 H    -0.01442   -0.00137    0.00066
 53 H     0.00348    0.01128    0.00708
 54 H     0.00218    0.00305    0.00675
 55 H     0.00983    0.00148    0.00601
 56 H     0.01511   -0.01710    0.01062
 57 H     0.00943   -0.02874    0.00597
 58 H    -0.00766   -0.00489    0.02119
 59 H    -0.01878    0.00411    0.00083
 60 H    -0.02519   -0.00567   -0.00167
 61 H    -0.00327    0.00198    0.00799
 62 H    -0.00296   -0.00046    0.00547
 63 H     0.00637    0.00663    0.01964
 64 H    -0.00843   -0.00835    0.00534
 65 H     0.00364   -0.00228    0.00133
 66 O    -0.00550    0.03869   -0.01569
 67 O     0.01402    0.00784    0.01920
 68 O    -0.00163    0.00381   -0.02330
 69 O    -0.02517    0.01529   -0.01493
 70 O     0.00875   -0.00113   -0.01859
 71 O     0.02533    0.01000   -0.00276
 72 O    -0.00200    0.00481   -0.00561
 73 O     0.00082   -0.00103   -0.00627
 74 Cu   -0.00000    0.00063    0.03902
 75 Cu   -0.00503   -0.00316    0.04527
 76 Cu   -0.00074   -0.00383    0.03729
 77 Cu    0.00201   -0.00635    0.02194
 78 Cu   -0.04272   -0.00923   -0.08699
 79 Cu   -0.01277    0.03313    0.03447
 80 Cu    0.00434   -0.02471   -0.07430
 81 Cu   -0.01341    0.00119   -0.08400
 82 Cu    0.00090    0.00016   -0.00119
 83 Cu   -0.00001    0.00018   -0.00088
 84 Cu    0.00079    0.00220   -0.00312
 85 Cu    0.00016    0.00094   -0.00014
 86 Cu    0.00168   -0.00272   -0.00127
 87 Cu    0.00056   -0.00078   -0.00068
 88 Cu   -0.00175    0.00028   -0.00340
 89 Cu   -0.00095   -0.00119   -0.00187
 90 Cu   -0.00015    0.00429    0.04713
 91 Cu    0.01050   -0.00047    0.03750
 92 Cu    0.00552    0.00504    0.03593
 93 Cu   -0.00619   -0.00083    0.03081
 94 Cu   -0.01413   -0.04061   -0.04728
 95 Cu   -0.00127    0.02294   -0.10060
 96 Cu   -0.01973    0.00561   -0.09168
 97 Cu   -0.00116    0.00067   -0.00282
 98 Cu    0.00023   -0.00045   -0.00480
 99 Cu    0.00032   -0.00080   -0.00273
100 Cu    0.00103    0.00060   -0.00079
101 Cu    0.00289   -0.00040   -0.00261
102 Cu    0.00056    0.00304   -0.00668
103 Cu   -0.00067    0.00031   -0.00807
104 Cu   -0.00084    0.00157    0.04110
105 Cu    0.00079    0.00028    0.04996
106 Cu    0.00841    0.01478   -0.09260
107 Cu   -0.00138   -0.00585   -0.04388
108 Cu    0.00022   -0.00009   -0.00117
109 Cu    0.00032   -0.00003   -0.00166
110 Cu   -0.00055    0.00114   -0.00279
111 Cu    0.00185   -0.00007   -0.00151
112 Cu   -0.00364    0.00743    0.03829
113 Cu   -0.00240    0.00507    0.04869
114 Cu   -0.00906   -0.03014   -0.07684
115 Cu    0.00780   -0.00790   -0.08486
116 Cu   -0.00135   -0.00048   -0.03228
117 Cu   -0.00110    0.00019   -0.00027
118 Cu   -0.00182   -0.00073   -0.00075
119 Cu   -0.00158    0.00081   -0.00801
120 Cu   -0.00120    0.00016   -0.00174
121 Cu    0.00047    0.00035   -0.00300
122 H     0.01549   -0.03267    0.01167
123 H    -0.00122   -0.00125   -0.00114
124 H    -0.00191    0.00452    0.00072
125 H    -0.02255    0.00739    0.00866
126 H     0.00024    0.02154    0.01563
127 H    -0.00090    0.01843    0.00261
128 H     0.00358    0.00358   -0.00384
129 H    -0.00217    0.00984   -0.00456
130 H    -0.02521    0.00471    0.00017
131 H     0.00892    0.00028    0.01130
132 H     0.02080    0.00056    0.00647
133 H     0.00758   -0.00206    0.01010
134 H     0.00440   -0.00222   -0.00699
135 H    -0.00393    0.00404    0.01368
136 H     0.00716   -0.00121    0.01959
137 H     0.01048    0.02015    0.00535
138 H     0.01038    0.00492    0.01641
139 O     0.01565   -0.01971    0.00690
140 O     0.03865    0.01330   -0.02480
141 O    -0.00417    0.00766   -0.03241
142 O    -0.00946   -0.00182   -0.00684
143 O     0.00214    0.01247   -0.03569
144 O    -0.02307    0.02752   -0.01282
145 O    -0.00646   -0.02234   -0.00584
146 O    -0.03218   -0.00623   -0.02259

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138078    1.486389   14.204287    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442421    3.694129   14.172886    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740967    1.485111   14.198595    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009755    3.699708   14.172218    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277568    4.445688   16.312182    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992135    2.208506   16.321129    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695082    4.448079   16.243457    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430069    2.208474   16.271523    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728222    5.932421   14.185453    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013947    8.155361   14.180835    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292228    5.909158   14.198026    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580163    8.156225   14.169638    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574512    6.661753   16.237846    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288547    8.863258   16.269347    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000604    6.660910   16.279466    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301849    1.475332   14.192851    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588645    3.700105   14.204261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163559    4.449932   16.230081    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580953    2.206650   16.381820    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156969    5.930961   14.174181    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440904    8.151235   14.171731    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717266    8.888218   16.248418    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432991    6.673073   16.277489    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145386    8.884387   16.244675    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319704    1.715775   19.821009    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245788    2.976042   17.214534    ( 0.0000,  0.0000,  0.0000)
  50 H      6.809263    2.513495   20.009109    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054458    4.629016   19.728808    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204321    4.640530   18.641439    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713445    3.798787   19.690489    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388955    4.685369   18.560450    ( 0.0000,  0.0000,  0.0000)
  55 H      4.847795    1.616225   20.302637    ( 0.0000,  0.0000,  0.0000)
  56 H      4.826795    3.194928   20.341531    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371160    5.988640   19.677308    ( 0.0000,  0.0000,  0.0000)
  58 H      7.476692    6.941564   18.614178    ( 0.0000,  0.0000,  0.0000)
  59 H      6.754627    6.913429   20.052179    ( 0.0000,  0.0000,  0.0000)
  60 H      3.070056    9.069864   19.676008    ( 0.0000,  0.0000,  0.0000)
  61 H      4.247195    9.088278   18.620284    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812382    8.266188   19.728006    ( 0.0000,  0.0000,  0.0000)
  63 H      1.264337    9.231128   18.585103    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854220    6.057685   20.311430    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847431    7.648295   20.321811    ( 0.0000,  0.0000,  0.0000)
  66 O      7.734998    2.559349   19.560099    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059988    4.653711   19.625434    ( 0.0000,  0.0000,  0.0000)
  68 O      1.320917    0.222061   19.578180    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347246    2.405131   20.661165    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702180    6.955199   19.583382    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079073    9.089749   19.600265    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303727    4.664782   19.557376    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363700    6.854576   20.650563    ( 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     8.847716    1.487532   14.206896    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148284    3.699003   14.191527    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450376    1.484643   14.195565    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721442    3.698873   14.169993    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996193    4.447206   16.316472    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705571    2.207649   16.314159    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422168    4.450192   16.238855    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145365    2.203584   16.267998    ( 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    11.443429    5.933411   14.185532    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725866    8.154811   14.181465    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006153    5.910239   14.200166    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290202    8.155213   14.172478    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291302    6.658304   16.254203    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002397    8.860705   16.275712    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720043    6.663506   16.287487    ( 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    14.010924    1.470849   14.190989    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290428    3.696561   14.181918    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881833    4.454091   16.303602    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289977    2.209101   16.361239    ( 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     8.871735    5.921651   14.190713    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152938    8.152656   14.169610    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434376    8.890181   16.250546    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153719    6.681540   16.271098    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856991    8.884189   16.242521    ( 0.0000,  0.0000,  0.0000)
 122 H      8.218392    1.749658   19.878206    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959581    2.972112   17.206571    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334791    2.493458   20.036776    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628251    4.759497   19.632437    ( 0.0000,  0.0000,  0.0000)
 126 H     11.964736    4.779433   18.642075    ( 0.0000,  0.0000,  0.0000)
 127 H      8.655946    3.854828   19.657009    ( 0.0000,  0.0000,  0.0000)
 128 H     12.395177    1.575500   20.285469    ( 0.0000,  0.0000,  0.0000)
 129 H     12.333703    3.167372   20.318477    ( 0.0000,  0.0000,  0.0000)
 130 H      8.677619    5.507715   19.692841    ( 0.0000,  0.0000,  0.0000)
 131 H     15.004308    6.877491   18.615418    ( 0.0000,  0.0000,  0.0000)
 132 H     13.793150    6.738659   20.310361    ( 0.0000,  0.0000,  0.0000)
 133 H     10.777771    8.938803   19.632248    ( 0.0000,  0.0000,  0.0000)
 134 H     12.027213    8.909137   18.626341    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621031    8.288255   19.690095    ( 0.0000,  0.0000,  0.0000)
 136 H      9.084829    9.341689   18.608917    ( 0.0000,  0.0000,  0.0000)
 137 H     12.298276    5.852364   20.176795    ( 0.0000,  0.0000,  0.0000)
 138 H     12.390215    7.595959   20.265458    ( 0.0000,  0.0000,  0.0000)
 139 O     15.255834    2.555765   19.584788    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728427    4.794465   19.608892    ( 0.0000,  0.0000,  0.0000)
 141 O      9.207242    0.223884   19.575131    ( 0.0000,  0.0000,  0.0000)
 142 O     12.845599    2.383882   20.659131    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218130    6.845417   19.591308    ( 0.0000,  0.0000,  0.0000)
 144 O     11.811136    8.912600   19.599770    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253868    4.692362   19.564893    ( 0.0000,  0.0000,  0.0000)
 146 O     12.818809    6.730710   20.653210    ( 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  04:36:08  -4.73   +inf  -537.303044    3             
iter:   2  04:37:05  -5.07  -3.45  -537.300185    2             
iter:   3  04:38:02  -5.87  -3.59  -537.297526    2             
iter:   4  04:39:00  -5.73  -3.95  -537.296881    3             
iter:   5  04:39:57  -6.51  -4.15  -537.296820    3             
iter:   6  04:40:54  -6.91  -4.12  -537.296782    2             
iter:   7  04:41:51  -6.57  -4.27  -537.296833    2             
iter:   8  04:42:48  -7.48  -4.58  -537.296795    2             

Converged after 8 iterations.

Dipole moment: (88.490358, -34.515801, -0.733908) |e|*Ang

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

Kinetic:       -1209.770657
Potential:     +906.593355
External:        +0.000000
XC:            -255.432119
Entropy (-ST):   -1.055306
Local:          +21.840279
--------------------------
Free energy:   -537.824448
Extrapolated:  -537.296795

Fermi level: -2.63586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77519    0.40056
  0   592     -2.68717    0.31277
  0   593     -2.64328    0.25926
  0   594     -2.59060    0.19437

  1   591     -2.76770    0.39446
  1   592     -2.71329    0.34222
  1   593     -2.69685    0.32395
  1   594     -2.63858    0.25340


No gap

Forces in eV/Ang:
  0 Cu   -0.00132    0.00016    0.03742
  1 Cu   -0.00519    0.00001    0.04830
  2 Cu    0.00061   -0.00808    0.04150
  3 Cu    0.00649   -0.00113    0.02733
  4 Cu   -0.01871   -0.02287   -0.11832
  5 Cu   -0.00749    0.02964    0.03931
  6 Cu    0.02695   -0.00805   -0.02378
  7 Cu   -0.01154    0.00476   -0.07455
  8 Cu    0.00059    0.00079   -0.00136
  9 Cu    0.00086   -0.00111   -0.00474
 10 Cu    0.00065    0.00086   -0.00293
 11 Cu   -0.00052   -0.00017   -0.00309
 12 Cu    0.00216    0.00101    0.00469
 13 Cu    0.00176   -0.00065   -0.00043
 14 Cu    0.00086   -0.00110    0.00677
 15 Cu   -0.00079   -0.00183    0.00170
 16 Cu   -0.00012    0.00551    0.04776
 17 Cu    0.00933   -0.00024    0.03648
 18 Cu    0.00730    0.00160    0.03663
 19 Cu   -0.00492   -0.00394    0.03413
 20 Cu   -0.01550   -0.04105   -0.04821
 21 Cu   -0.00415    0.02191   -0.10319
 22 Cu   -0.00650   -0.00361   -0.04736
 23 Cu    0.00054   -0.00062   -0.00574
 24 Cu   -0.00035   -0.00077   -0.00219
 25 Cu   -0.00106   -0.00079    0.00060
 26 Cu   -0.00076   -0.00059    0.00018
 27 Cu    0.00239   -0.00170    0.00231
 28 Cu   -0.00055    0.00080    0.00108
 29 Cu    0.00156    0.00042    0.00500
 30 Cu    0.00613    0.00192    0.04595
 31 Cu    0.00395   -0.00412    0.04958
 32 Cu    0.00911    0.01887   -0.08991
 33 Cu   -0.00419   -0.02003   -0.09076
 34 Cu    0.00006    0.00035   -0.00139
 35 Cu   -0.00192    0.00023   -0.00053
 36 Cu   -0.00161   -0.00070    0.00952
 37 Cu   -0.00046    0.00184    0.00290
 38 Cu   -0.00505    0.00825    0.04049
 39 Cu   -0.00428    0.00616    0.05231
 40 Cu   -0.01037   -0.00183   -0.10798
 41 Cu    0.00749   -0.00679   -0.08525
 42 Cu    0.00740    0.00626   -0.06449
 43 Cu    0.00030   -0.00096   -0.00439
 44 Cu   -0.00049    0.00061   -0.00452
 45 Cu   -0.00139    0.00127    0.00532
 46 Cu   -0.00367    0.00290    0.00583
 47 Cu   -0.00173   -0.00062    0.00224
 48 H     0.01275   -0.01090    0.00385
 49 H     0.00087   -0.00006    0.00278
 50 H     0.00521    0.00451    0.00000
 51 H     0.00447    0.00111   -0.00476
 52 H    -0.00810    0.00138    0.02627
 53 H     0.01434    0.02265    0.00297
 54 H    -0.00352    0.00243    0.03614
 55 H     0.00139   -0.00388    0.00307
 56 H    -0.01804    0.03072   -0.01226
 57 H     0.00308   -0.01069   -0.00791
 58 H    -0.00873   -0.00397    0.01519
 59 H    -0.01434    0.00387    0.00547
 60 H     0.01743   -0.00200   -0.00300
 61 H     0.00164    0.00630   -0.01551
 62 H    -0.01465   -0.02208   -0.00056
 63 H     0.00069    0.00213    0.03975
 64 H     0.00755    0.01671    0.01135
 65 H    -0.02147    0.03180   -0.01368
 66 O    -0.00364    0.00439    0.00408
 67 O    -0.00587    0.01964   -0.03262
 68 O     0.02545    0.02174   -0.04317
 69 O     0.02473   -0.02970    0.02492
 70 O     0.00953   -0.00177   -0.01718
 71 O    -0.03151    0.00192    0.02216
 72 O     0.00061   -0.02653   -0.04341
 73 O     0.01241   -0.05956    0.00759
 74 Cu    0.00034   -0.00028    0.04074
 75 Cu   -0.00487   -0.00293    0.04681
 76 Cu   -0.00034   -0.00458    0.03948
 77 Cu    0.00224   -0.00564    0.02350
 78 Cu   -0.04195   -0.00919   -0.08726
 79 Cu   -0.01214    0.03254    0.03473
 80 Cu    0.00467   -0.02519   -0.07353
 81 Cu   -0.01326    0.00102   -0.08370
 82 Cu   -0.00083    0.00013   -0.00139
 83 Cu   -0.00099    0.00121   -0.00154
 84 Cu    0.00035    0.00096   -0.00450
 85 Cu    0.00039    0.00177   -0.00323
 86 Cu   -0.00158    0.00479    0.00286
 87 Cu   -0.00399   -0.00032    0.00851
 88 Cu    0.00012    0.00008    0.00074
 89 Cu    0.00149    0.00333    0.00536
 90 Cu   -0.00030    0.00487    0.04862
 91 Cu    0.01006   -0.00044    0.03858
 92 Cu    0.00566    0.00578    0.03702
 93 Cu   -0.00590   -0.00117    0.03138
 94 Cu   -0.01389   -0.04048   -0.04751
 95 Cu   -0.00103    0.02262   -0.10062
 96 Cu   -0.01925    0.00501   -0.09202
 97 Cu   -0.00148    0.00083   -0.00110
 98 Cu   -0.00047   -0.00015   -0.00585
 99 Cu   -0.00012   -0.00048   -0.00136
100 Cu    0.00070    0.00030   -0.00101
101 Cu   -0.00279    0.00126   -0.00771
102 Cu    0.00102   -0.00308    0.00197
103 Cu    0.00165    0.00020   -0.01050
104 Cu   -0.00059    0.00081    0.04261
105 Cu    0.00079    0.00020    0.05212
106 Cu    0.00864    0.01545   -0.09208
107 Cu   -0.00111   -0.00563   -0.04418
108 Cu    0.00085    0.00057   -0.00540
109 Cu    0.00235   -0.00088   -0.00439
110 Cu    0.00131    0.00174    0.00356
111 Cu    0.00332   -0.00234    0.00329
112 Cu   -0.00328    0.00831    0.03967
113 Cu   -0.00217    0.00449    0.05025
114 Cu   -0.00831   -0.03000   -0.07768
115 Cu    0.00757   -0.00751   -0.08445
116 Cu   -0.00099   -0.00022   -0.03323
117 Cu   -0.00128    0.00057    0.00113
118 Cu   -0.00110   -0.00146   -0.00177
119 Cu    0.00240   -0.00278   -0.00007
120 Cu   -0.00011   -0.00038   -0.00127
121 Cu    0.00025   -0.00308    0.00132
122 H     0.00298   -0.00365   -0.00347
123 H    -0.00142   -0.00128    0.00142
124 H     0.01520    0.00427   -0.00719
125 H     0.00781    0.01297   -0.00466
126 H    -0.00174    0.03826   -0.01863
127 H    -0.00076    0.00273    0.00150
128 H    -0.02351   -0.02282   -0.02959
129 H    -0.01214    0.01800   -0.01476
130 H    -0.01071    0.00416   -0.00223
131 H    -0.00091   -0.00225   -0.05568
132 H    -0.00749    0.00458    0.00450
133 H    -0.00389    0.00429   -0.00204
134 H    -0.01231   -0.00670   -0.00711
135 H     0.00444    0.01948    0.00160
136 H     0.00058    0.00538   -0.02230
137 H     0.00437    0.00891   -0.01425
138 H     0.01815   -0.00540    0.01695
139 O    -0.03113    0.01947    0.00375
140 O    -0.00963   -0.03027    0.01514
141 O    -0.01518   -0.02303    0.02291
142 O     0.03573    0.03915    0.01462
143 O     0.01041    0.01577    0.05492
144 O     0.00677    0.01227   -0.00257
145 O    -0.00010   -0.00481   -0.00241
146 O     0.00760    0.05795    0.02432

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H     H      H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.137501    1.486135   14.204756    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441777    3.693987   14.172193    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740416    1.485271   14.198333    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009657    3.699384   14.171423    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.276850    4.445804   16.311818    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991146    2.208466   16.320500    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694735    4.448150   16.242217    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429925    2.208358   16.271162    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727520    5.932559   14.184666    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013816    8.155509   14.180568    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292575    5.909182   14.196662    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580465    8.155958   14.169221    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574634    6.661450   16.237840    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288111    8.863116   16.269691    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000169    6.660629   16.279039    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301599    1.474969   14.192827    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588941    3.700576   14.204047    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163633    4.449480   16.229010    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580688    2.206790   16.381672    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156153    5.931470   14.173906    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440336    8.151370   14.172252    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716899    8.888476   16.247472    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432984    6.672541   16.277024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145823    8.884811   16.244031    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320725    1.715924   19.819148    ( 0.0000,  0.0000,  0.0000)
  49 H      6.244147    2.976305   17.214421    ( 0.0000,  0.0000,  0.0000)
  50 H      6.808565    2.517862   20.005602    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055100    4.632495   19.723487    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199298    4.638452   18.640754    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713102    3.801490   19.691982    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386249    4.686796   18.560125    ( 0.0000,  0.0000,  0.0000)
  55 H      4.846754    1.616241   20.304317    ( 0.0000,  0.0000,  0.0000)
  56 H      4.820909    3.195922   20.335394    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374489    5.984184   19.674343    ( 0.0000,  0.0000,  0.0000)
  58 H      7.466025    6.938260   18.618517    ( 0.0000,  0.0000,  0.0000)
  59 H      6.750506    6.915751   20.055848    ( 0.0000,  0.0000,  0.0000)
  60 H      3.064664    9.070436   19.674372    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246107    9.098762   18.622381    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810975    8.267940   19.725316    ( 0.0000,  0.0000,  0.0000)
  63 H      1.261860    9.235962   18.583740    ( 0.0000,  0.0000,  0.0000)
  64 H      4.850955    6.056034   20.319097    ( 0.0000,  0.0000,  0.0000)
  65 H      4.842859    7.649063   20.325968    ( 0.0000,  0.0000,  0.0000)
  66 O      7.737465    2.565057   19.559271    ( 0.0000,  0.0000,  0.0000)
  67 O      4.058988    4.653487   19.624995    ( 0.0000,  0.0000,  0.0000)
  68 O      1.319590    0.224744   19.572127    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347209    2.406275   20.655249    ( 0.0000,  0.0000,  0.0000)
  70 O      7.700318    6.955502   19.584279    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074765    9.090772   19.602715    ( 0.0000,  0.0000,  0.0000)
  72 O      1.302935    4.668103   19.554815    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363197    6.849877   20.649835    ( 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     8.848196    1.487487   14.206375    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149096    3.698696   14.191445    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450687    1.484786   14.195215    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721369    3.698963   14.170905    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996661    4.446994   16.316519    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705738    2.207518   16.313781    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421429    4.449896   16.239101    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144810    2.203456   16.267819    ( 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    11.443606    5.933566   14.186110    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725791    8.154372   14.181647    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005937    5.910362   14.200819    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289982    8.155200   14.173003    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291778    6.658323   16.254296    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002130    8.861645   16.275200    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719913    6.664222   16.288021    ( 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    14.010628    1.470382   14.191102    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289769    3.696763   14.181316    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881398    4.454192   16.301683    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289724    2.209415   16.360718    ( 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     8.872515    5.921999   14.190296    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152915    8.152454   14.169847    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.433860    8.890546   16.249293    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153664    6.681289   16.272447    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857065    8.884458   16.241888    ( 0.0000,  0.0000,  0.0000)
 122 H      8.217846    1.748050   19.874042    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959070    2.971938   17.205887    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334828    2.496676   20.034200    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628371    4.775909   19.637249    ( 0.0000,  0.0000,  0.0000)
 126 H     11.964088    4.813742   18.636664    ( 0.0000,  0.0000,  0.0000)
 127 H      8.660171    3.859763   19.659988    ( 0.0000,  0.0000,  0.0000)
 128 H     12.390267    1.578419   20.281750    ( 0.0000,  0.0000,  0.0000)
 129 H     12.327882    3.173868   20.316702    ( 0.0000,  0.0000,  0.0000)
 130 H      8.670063    5.509537   19.692296    ( 0.0000,  0.0000,  0.0000)
 131 H     15.001141    6.875827   18.609112    ( 0.0000,  0.0000,  0.0000)
 132 H     13.805729    6.744735   20.313174    ( 0.0000,  0.0000,  0.0000)
 133 H     10.773901    8.933369   19.635699    ( 0.0000,  0.0000,  0.0000)
 134 H     12.024802    8.890800   18.625218    ( 0.0000,  0.0000,  0.0000)
 135 H      8.616751    8.290191   19.689267    ( 0.0000,  0.0000,  0.0000)
 136 H      9.088501    9.340491   18.606050    ( 0.0000,  0.0000,  0.0000)
 137 H     12.302584    5.864990   20.175202    ( 0.0000,  0.0000,  0.0000)
 138 H     12.400412    7.605986   20.274531    ( 0.0000,  0.0000,  0.0000)
 139 O     15.257263    2.556616   19.585687    ( 0.0000,  0.0000,  0.0000)
 140 O     11.732302    4.815850   19.605715    ( 0.0000,  0.0000,  0.0000)
 141 O      9.203305    0.222914   19.573577    ( 0.0000,  0.0000,  0.0000)
 142 O     12.842198    2.387772   20.656372    ( 0.0000,  0.0000,  0.0000)
 143 O     15.222232    6.848634   19.588096    ( 0.0000,  0.0000,  0.0000)
 144 O     11.808326    8.917150   19.597811    ( 0.0000,  0.0000,  0.0000)
 145 O      9.255435    4.697850   19.565539    ( 0.0000,  0.0000,  0.0000)
 146 O     12.824096    6.739360   20.650696    ( 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  04:44:23  -3.66   +inf  -537.301370    3             
iter:   2  04:45:20  -4.98  -3.37  -537.298423    3             
iter:   3  04:46:17  -5.40  -3.47  -537.298245    3             
iter:   4  04:47:15  -4.95  -3.44  -537.294744    3             
iter:   5  04:48:12  -5.57  -3.63  -537.293715    2             
iter:   6  04:49:09  -5.91  -3.79  -537.293218    3             
iter:   7  04:50:06  -5.93  -3.96  -537.293053    2             
iter:   8  04:51:03  -6.38  -4.11  -537.292910    2             
iter:   9  04:52:00  -6.66  -4.26  -537.292793    2             
iter:  10  04:52:57  -6.61  -4.30  -537.292851    2             
iter:  11  04:53:54  -7.30  -4.43  -537.292829    2             
iter:  12  04:54:51  -7.03  -4.60  -537.292935    2             
iter:  13  04:55:49  -7.20  -4.56  -537.292899    2             
iter:  14  04:56:46  -7.77  -4.74  -537.292858    2             

Converged after 14 iterations.

Dipole moment: (88.405690, -34.385226, -0.725968) |e|*Ang

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

Kinetic:       -1210.083134
Potential:     +906.815880
External:        +0.000000
XC:            -255.335271
Entropy (-ST):   -1.055246
Local:          +21.837290
--------------------------
Free energy:   -537.820482
Extrapolated:  -537.292858

Fermi level: -2.63258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77201    0.40064
  0   592     -2.68376    0.31261
  0   593     -2.64005    0.25933
  0   594     -2.58726    0.19431

  1   591     -2.76435    0.39441
  1   592     -2.71009    0.34232
  1   593     -2.69367    0.32408
  1   594     -2.63518    0.25325


No gap

Forces in eV/Ang:
  0 Cu   -0.00086    0.00022    0.03682
  1 Cu   -0.00497   -0.00043    0.04793
  2 Cu    0.00125   -0.00763    0.04071
  3 Cu    0.00682   -0.00140    0.02627
  4 Cu   -0.01796   -0.02332   -0.12040
  5 Cu   -0.00759    0.02888    0.04009
  6 Cu    0.02801   -0.00858   -0.02376
  7 Cu   -0.01100    0.00494   -0.07484
  8 Cu    0.00114    0.00348   -0.00509
  9 Cu    0.00272    0.00004   -0.00261
 10 Cu    0.00202   -0.00030   -0.00358
 11 Cu    0.00015    0.00273    0.00053
 12 Cu    0.00342    0.00089    0.00279
 13 Cu    0.00522   -0.00001    0.00359
 14 Cu    0.00188   -0.00266    0.00732
 15 Cu    0.00043    0.00048    0.00347
 16 Cu   -0.00061    0.00475    0.04787
 17 Cu    0.00884    0.00047    0.03659
 18 Cu    0.00754    0.00135    0.03606
 19 Cu   -0.00529   -0.00334    0.03387
 20 Cu   -0.01553   -0.04018   -0.04893
 21 Cu   -0.00391    0.02183   -0.10448
 22 Cu   -0.00566   -0.00388   -0.04718
 23 Cu    0.00433   -0.00111   -0.00206
 24 Cu    0.00035   -0.00269    0.00025
 25 Cu   -0.00296   -0.00012    0.00934
 26 Cu   -0.00360    0.00037    0.00489
 27 Cu   -0.00211    0.00038   -0.00009
 28 Cu    0.00202    0.00014   -0.00054
 29 Cu    0.00515    0.00120    0.00051
 30 Cu    0.00584    0.00253    0.04575
 31 Cu    0.00364   -0.00472    0.04961
 32 Cu    0.00856    0.01900   -0.08980
 33 Cu   -0.00478   -0.02125   -0.09178
 34 Cu    0.00309    0.00189    0.00038
 35 Cu   -0.00294   -0.00298   -0.00022
 36 Cu   -0.00090    0.00136    0.00639
 37 Cu   -0.00282    0.00168    0.00486
 38 Cu   -0.00466    0.00786    0.03947
 39 Cu   -0.00344    0.00651    0.05172
 40 Cu   -0.01029   -0.00072   -0.10689
 41 Cu    0.00729   -0.00567   -0.08487
 42 Cu    0.00702    0.00699   -0.06563
 43 Cu    0.00327   -0.00355   -0.00334
 44 Cu    0.00221   -0.00098   -0.00835
 45 Cu    0.00259   -0.00016    0.00869
 46 Cu   -0.00321    0.00350    0.00368
 47 Cu   -0.00475   -0.00296    0.00300
 48 H     0.00404   -0.02082    0.01673
 49 H     0.00302   -0.00159    0.00129
 50 H     0.05694    0.00330   -0.02304
 51 H    -0.07002   -0.00860    0.04914
 52 H     0.03688    0.00846    0.00615
 53 H     0.02009    0.02521   -0.00852
 54 H     0.00461    0.00052   -0.06411
 55 H    -0.02105   -0.04311   -0.01679
 56 H     0.05018   -0.05717    0.02603
 57 H    -0.06532    0.11454   -0.02397
 58 H     0.01006    0.00262   -0.04686
 59 H     0.05140   -0.01638   -0.01213
 60 H     0.04132    0.00241   -0.00207
 61 H    -0.00199   -0.00444    0.01950
 62 H     0.00388    0.00854   -0.03087
 63 H    -0.01334    0.00558   -0.12633
 64 H    -0.04948   -0.08516   -0.06098
 65 H     0.07019   -0.11793    0.02617
 66 O     0.00047   -0.13137    0.07150
 67 O     0.02371    0.00896   -0.05267
 68 O     0.02372   -0.02975    0.17188
 69 O    -0.01890    0.10755    0.02712
 70 O    -0.07808   -0.00852    0.05671
 71 O    -0.03506   -0.01667   -0.00946
 72 O    -0.02140   -0.05265    0.07030
 73 O    -0.01224    0.23622    0.02205
 74 Cu    0.00006    0.00071    0.04096
 75 Cu   -0.00506   -0.00326    0.04660
 76 Cu   -0.00077   -0.00368    0.03935
 77 Cu    0.00204   -0.00624    0.02365
 78 Cu   -0.04125   -0.00873   -0.08632
 79 Cu   -0.01219    0.03238    0.03483
 80 Cu    0.00227   -0.02551   -0.07216
 81 Cu   -0.01341    0.00043   -0.08336
 82 Cu   -0.00468    0.00167    0.00113
 83 Cu   -0.00520    0.00252   -0.00227
 84 Cu   -0.00134    0.00049   -0.00276
 85 Cu    0.00080    0.00170   -0.00725
 86 Cu   -0.00516    0.00915    0.00288
 87 Cu   -0.00674    0.00045    0.00247
 88 Cu    0.00429    0.00429    0.00318
 89 Cu   -0.00064    0.00249    0.00145
 90 Cu   -0.00001    0.00423    0.04864
 91 Cu    0.01048   -0.00030    0.03855
 92 Cu    0.00549    0.00489    0.03766
 93 Cu   -0.00599   -0.00086    0.03223
 94 Cu   -0.01403   -0.04061   -0.04477
 95 Cu   -0.00141    0.02227   -0.09667
 96 Cu   -0.02065    0.00603   -0.09173
 97 Cu   -0.00259   -0.00129   -0.00429
 98 Cu    0.00029    0.00219   -0.00991
 99 Cu   -0.00003   -0.00108   -0.00512
100 Cu    0.00013   -0.00004   -0.00467
101 Cu   -0.00445    0.00186   -0.00160
102 Cu    0.00366   -0.00749    0.00541
103 Cu    0.00073   -0.00524    0.00098
104 Cu   -0.00067    0.00161    0.04254
105 Cu    0.00093    0.00008    0.05125
106 Cu    0.00824    0.01457   -0.09075
107 Cu   -0.00097   -0.00523   -0.04322
108 Cu    0.00130    0.00335   -0.00718
109 Cu    0.00368   -0.00207   -0.00196
110 Cu   -0.00062    0.00051    0.00703
111 Cu    0.00407   -0.00299    0.00342
112 Cu   -0.00355    0.00730    0.04010
113 Cu   -0.00242    0.00498    0.05069
114 Cu   -0.00830   -0.02978   -0.07740
115 Cu    0.00735   -0.00810   -0.08220
116 Cu   -0.00032   -0.00065   -0.03114
117 Cu   -0.00447   -0.00084    0.00319
118 Cu   -0.00180   -0.00117   -0.00469
119 Cu    0.00050   -0.00446    0.00781
120 Cu    0.00068    0.00141    0.00108
121 Cu   -0.00395   -0.00310    0.00614
122 H    -0.05515    0.11124   -0.04396
123 H     0.00096   -0.00141    0.00460
124 H     0.01120   -0.01150    0.00239
125 H     0.07184    0.00665   -0.03918
126 H    -0.02503    0.01604    0.02138
127 H     0.00318   -0.03919   -0.00278
128 H     0.00589    0.03607   -0.01491
129 H     0.06445   -0.08754    0.01958
130 H     0.05759   -0.02492   -0.00851
131 H     0.03549   -0.00256    0.10657
132 H    -0.14978    0.01476    0.01812
133 H     0.04477    0.02489   -0.03613
134 H    -0.03284    0.01691   -0.01605
135 H    -0.02698   -0.03229   -0.01348
136 H    -0.00737   -0.00974   -0.00852
137 H    -0.03366   -0.03175   -0.04516
138 H    -0.03926    0.07185   -0.04679
139 O    -0.02618    0.05382   -0.00944
140 O    -0.09541   -0.06505   -0.00581
141 O     0.04582    0.04217    0.02307
142 O    -0.04503    0.09020   -0.04371
143 O     0.02489   -0.11013   -0.06865
144 O    -0.01525   -0.02298    0.04252
145 O    -0.04270    0.07337    0.01198
146 O     0.24858    0.01081    0.11791

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.137945    1.486330   14.204395    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442272    3.694096   14.172726    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740840    1.485148   14.198535    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009732    3.699633   14.172035    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277402    4.445715   16.312098    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991908    2.208497   16.320984    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695002    4.448095   16.243171    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430036    2.208448   16.271440    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728060    5.932453   14.185271    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013917    8.155395   14.180774    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292308    5.909164   14.197712    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580233    8.156164   14.169542    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574540    6.661683   16.237844    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288447    8.863225   16.269426    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000504    6.660845   16.279367    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301792    1.475248   14.192845    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588713    3.700213   14.204212    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163576    4.449828   16.229834    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580892    2.206682   16.381786    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156781    5.931078   14.174118    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440773    8.151266   14.171851    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717181    8.888278   16.248200    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432989    6.672950   16.277382    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145487    8.884484   16.244527    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319939    1.715809   19.820580    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245410    2.976103   17.214508    ( 0.0000,  0.0000,  0.0000)
  50 H      6.809102    2.514502   20.008301    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054606    4.629817   19.727582    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203163    4.640051   18.641281    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713366    3.799410   19.690833    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388331    4.685698   18.560375    ( 0.0000,  0.0000,  0.0000)
  55 H      4.847555    1.616229   20.303024    ( 0.0000,  0.0000,  0.0000)
  56 H      4.825438    3.195157   20.340116    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371927    5.987613   19.676625    ( 0.0000,  0.0000,  0.0000)
  58 H      7.474233    6.940802   18.615178    ( 0.0000,  0.0000,  0.0000)
  59 H      6.753677    6.913964   20.053024    ( 0.0000,  0.0000,  0.0000)
  60 H      3.068814    9.069996   19.675631    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246944    9.090694   18.620767    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812058    8.266592   19.727386    ( 0.0000,  0.0000,  0.0000)
  63 H      1.263767    9.232242   18.584789    ( 0.0000,  0.0000,  0.0000)
  64 H      4.853468    6.057305   20.313197    ( 0.0000,  0.0000,  0.0000)
  65 H      4.846377    7.648472   20.322769    ( 0.0000,  0.0000,  0.0000)
  66 O      7.735567    2.560664   19.559908    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059757    4.653660   19.625333    ( 0.0000,  0.0000,  0.0000)
  68 O      1.320611    0.222679   19.576785    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347237    2.405394   20.659802    ( 0.0000,  0.0000,  0.0000)
  70 O      7.701751    6.955269   19.583589    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078080    9.089984   19.600830    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303545    4.665547   19.556786    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363584    6.853493   20.650395    ( 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     8.847827    1.487522   14.206776    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148472    3.698932   14.191509    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450448    1.484676   14.195484    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721425    3.698894   14.170203    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996301    4.447157   16.316483    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705609    2.207618   16.314072    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421997    4.450123   16.238912    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145237    2.203555   16.267957    ( 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    11.443470    5.933446   14.185665    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725849    8.154710   14.181507    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006103    5.910267   14.200316    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290152    8.155210   14.172599    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291412    6.658309   16.254225    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002335    8.860922   16.275594    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720013    6.663671   16.287610    ( 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    14.010856    1.470741   14.191015    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290276    3.696608   14.181779    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881732    4.454114   16.303159    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289919    2.209173   16.361119    ( 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     8.871915    5.921732   14.190617    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152932    8.152609   14.169665    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434257    8.890265   16.250257    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153706    6.681482   16.271409    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857008    8.884251   16.242375    ( 0.0000,  0.0000,  0.0000)
 122 H      8.218266    1.749287   19.877246    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959463    2.972072   17.206414    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334800    2.494200   20.036182    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628279    4.763279   19.633546    ( 0.0000,  0.0000,  0.0000)
 126 H     11.964586    4.787340   18.640828    ( 0.0000,  0.0000,  0.0000)
 127 H      8.656919    3.855965   19.657696    ( 0.0000,  0.0000,  0.0000)
 128 H     12.394045    1.576173   20.284612    ( 0.0000,  0.0000,  0.0000)
 129 H     12.332361    3.168869   20.318068    ( 0.0000,  0.0000,  0.0000)
 130 H      8.675878    5.508135   19.692715    ( 0.0000,  0.0000,  0.0000)
 131 H     15.003578    6.877108   18.613965    ( 0.0000,  0.0000,  0.0000)
 132 H     13.796049    6.740059   20.311009    ( 0.0000,  0.0000,  0.0000)
 133 H     10.776879    8.937550   19.633043    ( 0.0000,  0.0000,  0.0000)
 134 H     12.026658    8.904911   18.626082    ( 0.0000,  0.0000,  0.0000)
 135 H      8.620044    8.288702   19.689904    ( 0.0000,  0.0000,  0.0000)
 136 H      9.085675    9.341413   18.608256    ( 0.0000,  0.0000,  0.0000)
 137 H     12.299269    5.855274   20.176428    ( 0.0000,  0.0000,  0.0000)
 138 H     12.392565    7.598270   20.267549    ( 0.0000,  0.0000,  0.0000)
 139 O     15.256164    2.555961   19.584996    ( 0.0000,  0.0000,  0.0000)
 140 O     11.729320    4.799394   19.608160    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206335    0.223660   19.574773    ( 0.0000,  0.0000,  0.0000)
 142 O     12.844815    2.384779   20.658495    ( 0.0000,  0.0000,  0.0000)
 143 O     15.219075    6.846159   19.590568    ( 0.0000,  0.0000,  0.0000)
 144 O     11.810488    8.913649   19.599319    ( 0.0000,  0.0000,  0.0000)
 145 O      9.254230    4.693626   19.565042    ( 0.0000,  0.0000,  0.0000)
 146 O     12.820027    6.732704   20.652631    ( 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  04:58:21  -3.87   +inf  -537.302392    3             
iter:   2  04:59:18  -5.18  -3.48  -537.300528    3             
iter:   3  05:00:15  -5.55  -3.61  -537.299784    3             
iter:   4  05:01:13  -5.21  -3.56  -537.299089    3             
iter:   5  05:02:10  -5.73  -3.67  -537.297540    2             
iter:   6  05:03:07  -6.00  -3.90  -537.297216    2             
iter:   7  05:04:04  -6.19  -4.06  -537.297203    2             
iter:   8  05:05:01  -6.53  -4.19  -537.297182    2             
iter:   9  05:05:58  -6.87  -4.37  -537.297134    2             
iter:  10  05:06:55  -6.99  -4.46  -537.297086    2             
iter:  11  05:07:52  -7.38  -4.53  -537.297110    2             
iter:  12  05:08:49  -7.51  -4.68  -537.297096    2             

Converged after 12 iterations.

Dipole moment: (88.472307, -34.487343, -0.731063) |e|*Ang

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

Kinetic:       -1209.592414
Potential:     +906.397089
External:        +0.000000
XC:            -255.436656
Entropy (-ST):   -1.055346
Local:          +21.862557
--------------------------
Free energy:   -537.824769
Extrapolated:  -537.297096

Fermi level: -2.63511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77443    0.40054
  0   592     -2.68638    0.31272
  0   593     -2.64251    0.25924
  0   594     -2.58988    0.19440

  1   591     -2.76691    0.39442
  1   592     -2.71257    0.34225
  1   593     -2.69612    0.32398
  1   594     -2.63781    0.25337


No gap

Forces in eV/Ang:
  0 Cu   -0.00131   -0.00016    0.03491
  1 Cu   -0.00540   -0.00033    0.04620
  2 Cu    0.00058   -0.00833    0.03847
  3 Cu    0.00626   -0.00102    0.02410
  4 Cu   -0.01805   -0.02256   -0.11914
  5 Cu   -0.00730    0.02875    0.03944
  6 Cu    0.02740   -0.00769   -0.02375
  7 Cu   -0.01122    0.00441   -0.07534
  8 Cu    0.00138    0.00098    0.00171
  9 Cu    0.00120   -0.00129   -0.00062
 10 Cu   -0.00111    0.00123   -0.00053
 11 Cu   -0.00173    0.00109   -0.00189
 12 Cu    0.00092    0.00012    0.00033
 13 Cu   -0.00092    0.00022   -0.00007
 14 Cu   -0.00112   -0.00351    0.00114
 15 Cu   -0.00032   -0.00107   -0.00228
 16 Cu   -0.00097    0.00520    0.04660
 17 Cu    0.00842    0.00043    0.03521
 18 Cu    0.00674    0.00180    0.03432
 19 Cu   -0.00565   -0.00356    0.03262
 20 Cu   -0.01567   -0.04134   -0.04791
 21 Cu   -0.00389    0.02227   -0.10337
 22 Cu   -0.00666   -0.00362   -0.04584
 23 Cu    0.00039   -0.00127   -0.00406
 24 Cu   -0.00117   -0.00177   -0.00237
 25 Cu   -0.00061   -0.00118    0.00108
 26 Cu    0.00027   -0.00199    0.00033
 27 Cu    0.00166   -0.00188   -0.00474
 28 Cu   -0.00117   -0.00047   -0.00146
 29 Cu    0.00068    0.00086   -0.00097
 30 Cu    0.00557    0.00220    0.04425
 31 Cu    0.00356   -0.00467    0.04805
 32 Cu    0.00891    0.01892   -0.09003
 33 Cu   -0.00462   -0.01978   -0.09143
 34 Cu    0.00001    0.00070   -0.00237
 35 Cu   -0.00114    0.00157   -0.00217
 36 Cu    0.00000   -0.00175    0.00349
 37 Cu   -0.00158    0.00186   -0.00055
 38 Cu   -0.00527    0.00848    0.03728
 39 Cu   -0.00438    0.00597    0.04994
 40 Cu   -0.01031   -0.00202   -0.10797
 41 Cu    0.00747   -0.00703   -0.08527
 42 Cu    0.00744    0.00712   -0.06506
 43 Cu    0.00189   -0.00144   -0.00346
 44 Cu   -0.00088    0.00086   -0.00322
 45 Cu   -0.00235    0.00272    0.00161
 46 Cu   -0.00359    0.00348    0.00172
 47 Cu   -0.00123    0.00011   -0.00016
 48 H     0.00801   -0.01428    0.00822
 49 H     0.00093   -0.00054    0.00229
 50 H     0.01783    0.00192   -0.00374
 51 H    -0.01300   -0.00446    0.01330
 52 H     0.00705    0.00555    0.02164
 53 H     0.01468    0.02146    0.00038
 54 H     0.00060    0.00110    0.01358
 55 H    -0.00287   -0.01206   -0.00320
 56 H     0.00099    0.00954    0.00036
 57 H    -0.01446    0.02032   -0.00963
 58 H     0.00504    0.00033   -0.00227
 59 H     0.00521   -0.00207   -0.00011
 60 H     0.02654    0.00023   -0.00129
 61 H     0.00245   -0.00263   -0.01006
 62 H    -0.01089   -0.01645   -0.00614
 63 H    -0.00075   -0.00109    0.00416
 64 H    -0.00295   -0.00361   -0.01066
 65 H     0.00209   -0.00249   -0.00770
 66 O    -0.00332   -0.02633    0.01671
 67 O    -0.00255    0.01296   -0.03602
 68 O     0.02031    0.01124    0.00655
 69 O     0.01471   -0.00063    0.02331
 70 O    -0.01571   -0.00441    0.00314
 71 O    -0.02884    0.00375    0.01643
 72 O    -0.01002   -0.02994   -0.01655
 73 O     0.00478    0.00804    0.01878
 74 Cu    0.00098    0.00083    0.03842
 75 Cu   -0.00433   -0.00298    0.04429
 76 Cu   -0.00058   -0.00372    0.03755
 77 Cu    0.00290   -0.00621    0.02162
 78 Cu   -0.04175   -0.00910   -0.08663
 79 Cu   -0.01210    0.03315    0.03524
 80 Cu    0.00356   -0.02505   -0.07386
 81 Cu   -0.01323    0.00121   -0.08368
 82 Cu   -0.00057    0.00005   -0.00220
 83 Cu   -0.00204    0.00269   -0.00288
 84 Cu    0.00011    0.00015   -0.00494
 85 Cu    0.00000    0.00173   -0.00514
 86 Cu   -0.00097    0.00357    0.00289
 87 Cu   -0.00359   -0.00002    0.00620
 88 Cu    0.00033    0.00156   -0.00147
 89 Cu    0.00246    0.00227    0.00258
 90 Cu    0.00041    0.00438    0.04590
 91 Cu    0.01047   -0.00078    0.03612
 92 Cu    0.00672    0.00474    0.03531
 93 Cu   -0.00489   -0.00109    0.02931
 94 Cu   -0.01371   -0.04068   -0.04689
 95 Cu   -0.00083    0.02227   -0.09948
 96 Cu   -0.01968    0.00564   -0.09270
 97 Cu   -0.00313    0.00132   -0.00185
 98 Cu   -0.00105    0.00013   -0.00605
 99 Cu   -0.00051   -0.00018   -0.00294
100 Cu    0.00138    0.00122   -0.00107
101 Cu   -0.00098    0.00194   -0.00346
102 Cu    0.00282   -0.00263    0.00002
103 Cu    0.00126   -0.00154   -0.00738
104 Cu   -0.00044    0.00132    0.03982
105 Cu    0.00042    0.00052    0.04873
106 Cu    0.00806    0.01478   -0.09193
107 Cu   -0.00096   -0.00534   -0.04312
108 Cu    0.00159    0.00058   -0.00465
109 Cu    0.00347   -0.00183   -0.00226
110 Cu    0.00145    0.00322   -0.00137
111 Cu    0.00469   -0.00249    0.00029
112 Cu   -0.00340    0.00746    0.03859
113 Cu   -0.00184    0.00499    0.04865
114 Cu   -0.00885   -0.03023   -0.07613
115 Cu    0.00790   -0.00767   -0.08305
116 Cu   -0.00102   -0.00080   -0.03097
117 Cu   -0.00124    0.00065    0.00198
118 Cu   -0.00131   -0.00263   -0.00119
119 Cu    0.00051   -0.00231   -0.00139
120 Cu   -0.00137    0.00012   -0.00606
121 Cu    0.00120   -0.00392   -0.00058
122 H    -0.00885    0.02266   -0.00939
123 H    -0.00059   -0.00177    0.00228
124 H     0.01467   -0.00208   -0.00346
125 H     0.02172    0.00618   -0.01378
126 H    -0.00503    0.01263   -0.00623
127 H    -0.00141   -0.01072   -0.00111
128 H    -0.01370   -0.01010   -0.02212
129 H     0.01010   -0.01333   -0.00400
130 H     0.01012   -0.00397   -0.00173
131 H     0.00750   -0.00100   -0.01433
132 H    -0.04594    0.00399    0.00661
133 H     0.01021    0.01075   -0.01258
134 H    -0.01439    0.01018   -0.00900
135 H     0.00128    0.00713   -0.00170
136 H    -0.00310    0.00255   -0.01796
137 H    -0.00958   -0.00911   -0.02279
138 H    -0.00078    0.00553   -0.00247
139 O    -0.03263    0.02846    0.00147
140 O    -0.03101   -0.00845    0.01451
141 O     0.00078   -0.00694    0.02504
142 O     0.01411    0.05039    0.00079
143 O     0.01135   -0.01149    0.03065
144 O     0.00202   -0.00401    0.01351
145 O    -0.01578    0.00662    0.00475
146 O     0.06124    0.04783    0.04709

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138084    1.486402   14.204763    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442344    3.694041   14.172878    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740660    1.485244   14.198682    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009484    3.699667   14.171985    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277273    4.445725   16.312282    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991620    2.208484   16.321229    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694788    4.447786   16.243237    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430073    2.208474   16.271364    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727964    5.932360   14.185135    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013724    8.155215   14.180732    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292197    5.909063   14.197784    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580171    8.155907   14.169534    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574538    6.661550   16.237539    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288244    8.863113   16.269539    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000358    6.660842   16.279563    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301650    1.475213   14.192715    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588577    3.700491   14.204080    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163750    4.449677   16.229861    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580834    2.206669   16.381509    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156931    5.931088   14.173968    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440657    8.151346   14.171841    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716946    8.888585   16.248405    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432792    6.673153   16.277733    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145577    8.884709   16.244474    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318123    1.716049   19.820031    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245711    2.975948   17.214808    ( 0.0000,  0.0000,  0.0000)
  50 H      6.810294    2.514144   20.009386    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054925    4.629275   19.727951    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203005    4.642765   18.640664    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713242    3.800787   19.691297    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388647    4.685200   18.560647    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848323    1.616380   20.302813    ( 0.0000,  0.0000,  0.0000)
  56 H      4.827517    3.196311   20.339812    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371940    5.987421   19.675739    ( 0.0000,  0.0000,  0.0000)
  58 H      7.477104    6.940122   18.614592    ( 0.0000,  0.0000,  0.0000)
  59 H      6.753914    6.914269   20.051878    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069660    9.070629   19.675825    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246777    9.091883   18.620366    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812059    8.266611   19.726098    ( 0.0000,  0.0000,  0.0000)
  63 H      1.265187    9.233194   18.584488    ( 0.0000,  0.0000,  0.0000)
  64 H      4.853517    6.058383   20.309238    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847843    7.649045   20.318440    ( 0.0000,  0.0000,  0.0000)
  66 O      7.735981    2.559845   19.560142    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060169    4.654879   19.624680    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321382    0.223239   19.577085    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347476    2.406425   20.661040    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702235    6.954764   19.583653    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079026    9.091629   19.600342    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303310    4.664799   19.556400    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363263    6.854749   20.648816    ( 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     8.847814    1.487512   14.206461    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148312    3.699202   14.191269    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450510    1.484768   14.195026    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721426    3.699097   14.169894    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996348    4.447279   16.316720    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705472    2.207615   16.314339    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421883    4.450227   16.238795    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145311    2.203580   16.267866    ( 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    11.443231    5.933615   14.185489    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725830    8.154728   14.180993    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006128    5.910306   14.200105    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290340    8.155376   14.172597    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291550    6.658482   16.254196    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002529    8.860983   16.275411    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720002    6.663628   16.287042    ( 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    14.011030    1.470792   14.190727    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290555    3.696568   14.181665    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881735    4.454386   16.303003    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290370    2.209133   16.361148    ( 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     8.871755    5.921835   14.190784    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152809    8.152367   14.169568    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434124    8.890223   16.249839    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153454    6.681541   16.271002    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857040    8.883958   16.241974    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219140    1.749147   19.876695    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959374    2.971939   17.206529    ( 0.0000,  0.0000,  0.0000)
 124 H     14.333180    2.494381   20.036532    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628919    4.765762   19.633323    ( 0.0000,  0.0000,  0.0000)
 126 H     11.964803    4.793896   18.641711    ( 0.0000,  0.0000,  0.0000)
 127 H      8.656798    3.854964   19.657489    ( 0.0000,  0.0000,  0.0000)
 128 H     12.393514    1.577015   20.283396    ( 0.0000,  0.0000,  0.0000)
 129 H     12.331693    3.169345   20.316742    ( 0.0000,  0.0000,  0.0000)
 130 H      8.675381    5.507454   19.692903    ( 0.0000,  0.0000,  0.0000)
 131 H     15.002738    6.877070   18.613763    ( 0.0000,  0.0000,  0.0000)
 132 H     13.795752    6.741275   20.315040    ( 0.0000,  0.0000,  0.0000)
 133 H     10.777794    8.937098   19.632250    ( 0.0000,  0.0000,  0.0000)
 134 H     12.027760    8.902502   18.626063    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621527    8.288698   19.690089    ( 0.0000,  0.0000,  0.0000)
 136 H      9.087550    9.341119   18.607670    ( 0.0000,  0.0000,  0.0000)
 137 H     12.300792    5.857834   20.178949    ( 0.0000,  0.0000,  0.0000)
 138 H     12.394959    7.599408   20.272157    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254020    2.556594   19.584648    ( 0.0000,  0.0000,  0.0000)
 140 O     11.729650    4.804105   19.608279    ( 0.0000,  0.0000,  0.0000)
 141 O      9.207671    0.223917   19.574406    ( 0.0000,  0.0000,  0.0000)
 142 O     12.844044    2.386247   20.658144    ( 0.0000,  0.0000,  0.0000)
 143 O     15.219728    6.847028   19.590944    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812086    8.913201   19.599454    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253722    4.693191   19.564744    ( 0.0000,  0.0000,  0.0000)
 146 O     12.823259    6.735540   20.659091    ( 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  05:10:25  -4.75   +inf  -537.299726    3             
iter:   2  05:11:22  -5.84  -3.74  -537.298235    3             
iter:   3  05:12:19  -6.33  -3.94  -537.298064    2             
iter:   4  05:13:16  -6.07  -4.00  -537.297762    3             
iter:   5  05:14:13  -6.24  -4.09  -537.297798    2             
iter:   6  05:15:10  -6.56  -4.24  -537.297675    2             
iter:   7  05:16:07  -6.85  -4.43  -537.297641    2             
iter:   8  05:17:04  -6.64  -4.51  -537.297633    2             
iter:   9  05:18:02  -7.12  -4.68  -537.297580    2             
iter:  10  05:18:59  -7.83  -4.91  -537.297595    2             

Converged after 10 iterations.

Dipole moment: (88.475239, -34.412653, -0.735050) |e|*Ang

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

Kinetic:       -1209.538893
Potential:     +906.348015
External:        +0.000000
XC:            -255.427516
Entropy (-ST):   -1.055330
Local:          +21.848463
--------------------------
Free energy:   -537.825260
Extrapolated:  -537.297595

Fermi level: -2.63589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77516    0.40051
  0   592     -2.68726    0.31284
  0   593     -2.64327    0.25923
  0   594     -2.59058    0.19432

  1   591     -2.76776    0.39448
  1   592     -2.71332    0.34223
  1   593     -2.69690    0.32398
  1   594     -2.63861    0.25340


No gap

Forces in eV/Ang:
  0 Cu   -0.00095   -0.00003    0.03760
  1 Cu   -0.00497   -0.00015    0.04861
  2 Cu    0.00118   -0.00795    0.04175
  3 Cu    0.00686   -0.00114    0.02749
  4 Cu   -0.01816   -0.02325   -0.11875
  5 Cu   -0.00740    0.02944    0.04028
  6 Cu    0.02720   -0.00809   -0.02353
  7 Cu   -0.01138    0.00471   -0.07413
  8 Cu    0.00008    0.00083   -0.00395
  9 Cu    0.00071   -0.00013   -0.00398
 10 Cu    0.00213   -0.00077   -0.00326
 11 Cu    0.00133    0.00025   -0.00032
 12 Cu    0.00163    0.00010    0.00191
 13 Cu    0.00449    0.00101    0.00048
 14 Cu    0.00190    0.00080    0.00340
 15 Cu    0.00044    0.00027    0.00153
 16 Cu   -0.00058    0.00517    0.04835
 17 Cu    0.00876    0.00019    0.03698
 18 Cu    0.00755    0.00168    0.03684
 19 Cu   -0.00518   -0.00373    0.03443
 20 Cu   -0.01548   -0.04099   -0.04774
 21 Cu   -0.00359    0.02185   -0.10342
 22 Cu   -0.00650   -0.00337   -0.04631
 23 Cu    0.00123   -0.00001   -0.00090
 24 Cu    0.00029   -0.00029    0.00044
 25 Cu   -0.00202   -0.00013    0.00241
 26 Cu   -0.00263    0.00136    0.00106
 27 Cu   -0.00185   -0.00049    0.00168
 28 Cu    0.00051    0.00030   -0.00068
 29 Cu    0.00157    0.00038   -0.00106
 30 Cu    0.00594    0.00223    0.04632
 31 Cu    0.00366   -0.00455    0.05024
 32 Cu    0.00869    0.01862   -0.08971
 33 Cu   -0.00366   -0.02088   -0.09063
 34 Cu    0.00109    0.00037    0.00088
 35 Cu   -0.00178   -0.00196    0.00082
 36 Cu   -0.00164    0.00096    0.00211
 37 Cu   -0.00123    0.00139    0.00098
 38 Cu   -0.00455    0.00813    0.04030
 39 Cu   -0.00351    0.00618    0.05245
 40 Cu   -0.01005   -0.00121   -0.10760
 41 Cu    0.00755   -0.00648   -0.08502
 42 Cu    0.00787    0.00626   -0.06505
 43 Cu    0.00053   -0.00151   -0.00109
 44 Cu    0.00132   -0.00028   -0.00354
 45 Cu    0.00176   -0.00142    0.00175
 46 Cu   -0.00043    0.00037    0.00050
 47 Cu   -0.00125   -0.00177    0.00278
 48 H    -0.00086    0.00167    0.00249
 49 H     0.00063   -0.00057    0.00117
 50 H     0.00901    0.00185    0.00105
 51 H    -0.00113   -0.00185    0.00901
 52 H     0.00395    0.00493    0.01462
 53 H    -0.00309   -0.00552    0.00147
 54 H     0.00026   -0.00114   -0.00879
 55 H     0.01103    0.02119    0.01001
 56 H    -0.00974    0.01661   -0.00663
 57 H    -0.01896    0.03481   -0.00778
 58 H     0.00071   -0.00146    0.00365
 59 H    -0.00385   -0.00130    0.00287
 60 H     0.02921    0.00148    0.00057
 61 H     0.00531    0.00455   -0.02145
 62 H    -0.00048   -0.00116   -0.00720
 63 H     0.00186    0.00105    0.02707
 64 H     0.00819    0.01385    0.00461
 65 H    -0.01077    0.01960   -0.00977
 66 O    -0.00702   -0.00223    0.00245
 67 O    -0.01045    0.00063   -0.02683
 68 O     0.00235   -0.00415   -0.01918
 69 O     0.00420   -0.03731    0.00956
 70 O    -0.00284    0.00548   -0.00631
 71 O    -0.03911   -0.00934    0.02557
 72 O     0.01798    0.01015    0.00887
 73 O     0.00028   -0.03245    0.02466
 74 Cu    0.00011    0.00046    0.04170
 75 Cu   -0.00496   -0.00309    0.04736
 76 Cu   -0.00075   -0.00395    0.04009
 77 Cu    0.00197   -0.00611    0.02438
 78 Cu   -0.04241   -0.00891   -0.08741
 79 Cu   -0.01261    0.03229    0.03429
 80 Cu    0.00400   -0.02517   -0.07357
 81 Cu   -0.01337    0.00103   -0.08464
 82 Cu   -0.00184    0.00096    0.00095
 83 Cu   -0.00148    0.00002   -0.00001
 84 Cu   -0.00043    0.00107   -0.00111
 85 Cu    0.00081    0.00079   -0.00005
 86 Cu   -0.00214    0.00293    0.00063
 87 Cu   -0.00219    0.00172    0.00254
 88 Cu    0.00161    0.00082   -0.00045
 89 Cu   -0.00087    0.00289    0.00154
 90 Cu   -0.00004    0.00439    0.04896
 91 Cu    0.01055   -0.00048    0.03906
 92 Cu    0.00555    0.00521    0.03807
 93 Cu   -0.00603   -0.00093    0.03270
 94 Cu   -0.01359   -0.04033   -0.04687
 95 Cu   -0.00165    0.02297   -0.09962
 96 Cu   -0.01954    0.00544   -0.09194
 97 Cu   -0.00048   -0.00106   -0.00163
 98 Cu    0.00031    0.00087   -0.00380
 99 Cu    0.00045   -0.00090   -0.00084
100 Cu   -0.00037   -0.00061   -0.00180
101 Cu   -0.00280   -0.00132   -0.00233
102 Cu    0.00002   -0.00313   -0.00021
103 Cu    0.00074   -0.00185   -0.00502
104 Cu   -0.00068    0.00144    0.04315
105 Cu    0.00085    0.00026    0.05214
106 Cu    0.00928    0.01508   -0.09123
107 Cu   -0.00155   -0.00551   -0.04385
108 Cu   -0.00014    0.00178   -0.00193
109 Cu    0.00041   -0.00052   -0.00051
110 Cu   -0.00003   -0.00004    0.00272
111 Cu   -0.00071    0.00079    0.00147
112 Cu   -0.00371    0.00762    0.04061
113 Cu   -0.00242    0.00489    0.05125
114 Cu   -0.00870   -0.03011   -0.07702
115 Cu    0.00696   -0.00769   -0.08448
116 Cu   -0.00154   -0.00001   -0.03219
117 Cu   -0.00200   -0.00094   -0.00089
118 Cu   -0.00085    0.00089   -0.00341
119 Cu    0.00147   -0.00263    0.00146
120 Cu    0.00135   -0.00109   -0.00012
121 Cu   -0.00287   -0.00043    0.00340
122 H     0.00097    0.00242   -0.00320
123 H    -0.00025   -0.00088    0.00101
124 H     0.01058    0.00124   -0.00422
125 H     0.01720    0.01200   -0.00843
126 H     0.00441    0.03041   -0.04011
127 H     0.00222   -0.00360   -0.00058
128 H    -0.00232    0.01031   -0.01373
129 H     0.00066    0.00638   -0.00971
130 H     0.00286   -0.00116   -0.00088
131 H     0.01214    0.00020    0.01620
132 H     0.02492    0.01335   -0.00632
133 H     0.02669    0.00954   -0.00640
134 H    -0.00980    0.00102   -0.00700
135 H     0.00324    0.01339   -0.00455
136 H    -0.00162    0.00031   -0.01875
137 H     0.00241    0.01383    0.00134
138 H     0.00500    0.02325    0.00308
139 O    -0.00899    0.00335    0.00927
140 O    -0.02551   -0.01912    0.05409
141 O    -0.00726   -0.01671    0.02516
142 O     0.00153    0.00956   -0.00013
143 O     0.01696   -0.03304   -0.02089
144 O    -0.02816    0.00529    0.00437
145 O    -0.00226    0.00234    0.00312
146 O    -0.04832   -0.01733   -0.00067

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138330    1.486569   14.205168    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442518    3.693932   14.172955    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740491    1.485334   14.198742    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009166    3.699763   14.171989    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277079    4.445827   16.312672    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991400    2.208614   16.321753    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694484    4.447330   16.243492    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430193    2.208629   16.271287    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727815    5.932183   14.184977    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013381    8.154902   14.180734    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291825    5.908898   14.198122    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579823    8.155505   14.169631    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574251    6.661289   16.237017    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287924    8.862879   16.269601    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000108    6.660884   16.279504    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301513    1.475166   14.192670    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588229    3.700844   14.204100    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164007    4.449443   16.229667    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580644    2.206774   16.381160    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157262    5.930988   14.173687    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440573    8.151441   14.171673    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716688    8.889027   16.248811    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432447    6.673425   16.278275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145705    8.884973   16.244549    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315942    1.716631   19.819731    ( 0.0000,  0.0000,  0.0000)
  49 H      6.246137    2.975736   17.215448    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812761    2.513897   20.011241    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055207    4.628104   19.729782    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203599    4.646967   18.640575    ( 0.0000,  0.0000,  0.0000)
  53 H      0.712832    3.802369   19.692330    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388811    4.684522   18.561287    ( 0.0000,  0.0000,  0.0000)
  55 H      4.850037    1.617629   20.303450    ( 0.0000,  0.0000,  0.0000)
  56 H      4.830438    3.198700   20.339736    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370238    5.989918   19.673771    ( 0.0000,  0.0000,  0.0000)
  58 H      7.481197    6.939192   18.614849    ( 0.0000,  0.0000,  0.0000)
  59 H      6.754222    6.914513   20.050902    ( 0.0000,  0.0000,  0.0000)
  60 H      3.072600    9.071858   19.676748    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246902    9.093688   18.619404    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812655    8.267744   19.723502    ( 0.0000,  0.0000,  0.0000)
  63 H      1.266837    9.234797   18.585123    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854772    6.061047   20.304517    ( 0.0000,  0.0000,  0.0000)
  65 H      4.849897    7.650760   20.312551    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736392    2.559067   19.560201    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060587    4.656736   19.622792    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321781    0.222333   19.577155    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347896    2.405989   20.663612    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702487    6.954383   19.582632    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078887    9.093501   19.601383    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304482    4.664877   19.555879    ( 0.0000,  0.0000,  0.0000)
  73 O      5.362459    6.854400   20.649276    ( 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     8.847647    1.487577   14.206010    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147880    3.699684   14.190892    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450568    1.485073   14.194143    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721479    3.699490   14.169426    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996406    4.447485   16.317044    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705158    2.207768   16.314673    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421822    4.450445   16.238393    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145350    2.203799   16.267595    ( 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    11.442758    5.933816   14.184944    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725869    8.154849   14.179724    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006265    5.910257   14.199596    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290663    8.155602   14.172409    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291747    6.658585   16.253972    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002956    8.860979   16.274819    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720063    6.663336   16.285611    ( 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    14.011313    1.471044   14.190170    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291042    3.696419   14.181514    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881747    4.454848   16.302951    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291123    2.209174   16.361212    ( 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     8.871298    5.921927   14.191025    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152495    8.152028   14.169046    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.433935    8.890057   16.248686    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153117    6.681556   16.270135    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856828    8.883487   16.241318    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220599    1.749073   19.875857    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959260    2.971547   17.206854    ( 0.0000,  0.0000,  0.0000)
 124 H     14.331904    2.494786   20.036997    ( 0.0000,  0.0000,  0.0000)
 125 H     10.630266    4.770624   19.631884    ( 0.0000,  0.0000,  0.0000)
 126 H     11.964578    4.805366   18.640522    ( 0.0000,  0.0000,  0.0000)
 127 H      8.657558    3.854206   19.656643    ( 0.0000,  0.0000,  0.0000)
 128 H     12.393158    1.580349   20.280476    ( 0.0000,  0.0000,  0.0000)
 129 H     12.330837    3.170695   20.313860    ( 0.0000,  0.0000,  0.0000)
 130 H      8.674836    5.507423   19.693197    ( 0.0000,  0.0000,  0.0000)
 131 H     15.003956    6.876886   18.615299    ( 0.0000,  0.0000,  0.0000)
 132 H     13.796474    6.744163   20.319686    ( 0.0000,  0.0000,  0.0000)
 133 H     10.780235    8.937765   19.630514    ( 0.0000,  0.0000,  0.0000)
 134 H     12.027335    8.900589   18.625196    ( 0.0000,  0.0000,  0.0000)
 135 H      8.623257    8.288917   19.690136    ( 0.0000,  0.0000,  0.0000)
 136 H      9.089960    9.340755   18.606709    ( 0.0000,  0.0000,  0.0000)
 137 H     12.302354    5.862602   20.181356    ( 0.0000,  0.0000,  0.0000)
 138 H     12.398630    7.603334   20.278485    ( 0.0000,  0.0000,  0.0000)
 139 O     15.250906    2.558093   19.584687    ( 0.0000,  0.0000,  0.0000)
 140 O     11.729002    4.811020   19.611199    ( 0.0000,  0.0000,  0.0000)
 141 O      9.209281    0.224247   19.574483    ( 0.0000,  0.0000,  0.0000)
 142 O     12.842435    2.389068   20.657082    ( 0.0000,  0.0000,  0.0000)
 143 O     15.222081    6.845193   19.587874    ( 0.0000,  0.0000,  0.0000)
 144 O     11.813277    8.912888   19.599156    ( 0.0000,  0.0000,  0.0000)
 145 O      9.252493    4.691498   19.564467    ( 0.0000,  0.0000,  0.0000)
 146 O     12.823479    6.738888   20.668093    ( 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  05:20:34  -4.31   +inf  -537.301217    3             
iter:   2  05:21:31  -5.45  -3.54  -537.299181    2             
iter:   3  05:22:28  -5.84  -3.64  -537.298227    2             
iter:   4  05:23:25  -5.49  -3.69  -537.297239    3             
iter:   5  05:24:22  -5.86  -3.90  -537.296613    3             
iter:   6  05:25:19  -6.30  -4.00  -537.296425    2             
iter:   7  05:26:16  -6.43  -4.16  -537.296422    2             
iter:   8  05:27:13  -6.66  -4.33  -537.296421    2             
iter:   9  05:28:10  -6.87  -4.44  -537.296387    2             
iter:  10  05:29:07  -7.18  -4.55  -537.296339    2             
iter:  11  05:30:04  -7.95  -4.65  -537.296347    2             

Converged after 11 iterations.

Dipole moment: (88.447122, -34.365946, -0.739869) |e|*Ang

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

Kinetic:       -1209.162117
Potential:     +906.067112
External:        +0.000000
XC:            -255.539352
Entropy (-ST):   -1.055275
Local:          +21.865647
--------------------------
Free energy:   -537.823985
Extrapolated:  -537.296347

Fermi level: -2.63762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77694    0.40055
  0   592     -2.68902    0.31287
  0   593     -2.64502    0.25925
  0   594     -2.59226    0.19426

  1   591     -2.76955    0.39454
  1   592     -2.71515    0.34234
  1   593     -2.69843    0.32375
  1   594     -2.64037    0.25343


No gap

Forces in eV/Ang:
  0 Cu   -0.00087    0.00002    0.03875
  1 Cu   -0.00471   -0.00017    0.04951
  2 Cu    0.00094   -0.00802    0.04256
  3 Cu    0.00674   -0.00117    0.02851
  4 Cu   -0.01797   -0.02355   -0.11816
  5 Cu   -0.00724    0.02965    0.04088
  6 Cu    0.02665   -0.00839   -0.02241
  7 Cu   -0.01145    0.00450   -0.07251
  8 Cu   -0.00096   -0.00070   -0.00789
  9 Cu    0.00067    0.00099   -0.00643
 10 Cu    0.00528   -0.00251   -0.00448
 11 Cu    0.00341   -0.00173    0.00029
 12 Cu    0.00107   -0.00218    0.00178
 13 Cu    0.00733    0.00051   -0.00001
 14 Cu    0.00298    0.00630    0.00243
 15 Cu   -0.00019   -0.00174    0.00507
 16 Cu   -0.00015    0.00520    0.04878
 17 Cu    0.00915    0.00018    0.03691
 18 Cu    0.00763    0.00166    0.03774
 19 Cu   -0.00487   -0.00370    0.03521
 20 Cu   -0.01631   -0.04100   -0.04700
 21 Cu   -0.00353    0.02190   -0.10273
 22 Cu   -0.00738   -0.00319   -0.04607
 23 Cu    0.00074    0.00122    0.00129
 24 Cu    0.00051    0.00266   -0.00012
 25 Cu   -0.00323   -0.00003   -0.00111
 26 Cu   -0.00391    0.00568   -0.00122
 27 Cu   -0.00341    0.00069    0.00300
 28 Cu    0.00015    0.00219   -0.00017
 29 Cu   -0.00166    0.00006    0.00108
 30 Cu    0.00621    0.00225    0.04684
 31 Cu    0.00396   -0.00453    0.05013
 32 Cu    0.00758    0.01823   -0.08935
 33 Cu   -0.00330   -0.02118   -0.09047
 34 Cu    0.00038    0.00019    0.00149
 35 Cu   -0.00178   -0.00542    0.00100
 36 Cu   -0.00536    0.00677    0.00562
 37 Cu   -0.00033    0.00019    0.00118
 38 Cu   -0.00496    0.00811    0.04124
 39 Cu   -0.00374    0.00616    0.05343
 40 Cu   -0.00985   -0.00145   -0.10786
 41 Cu    0.00757   -0.00651   -0.08459
 42 Cu    0.00802    0.00582   -0.06544
 43 Cu   -0.00090   -0.00050    0.00157
 44 Cu    0.00292   -0.00138   -0.00165
 45 Cu    0.00151   -0.00532    0.00447
 46 Cu   -0.00115    0.00004    0.00049
 47 Cu   -0.00360   -0.00643    0.00499
 48 H    -0.02066    0.04205   -0.00962
 49 H    -0.00048   -0.00000   -0.00058
 50 H    -0.01520   -0.00280    0.01230
 51 H     0.01979    0.00113   -0.01127
 52 H     0.00034    0.00089   -0.05416
 53 H     0.00700    0.00062   -0.00439
 54 H     0.00698   -0.00433   -0.05402
 55 H    -0.01657   -0.00884   -0.00521
 56 H     0.02173   -0.04470    0.01517
 57 H     0.06512   -0.08766    0.00588
 58 H    -0.02637   -0.00300   -0.07437
 59 H    -0.00530   -0.00504   -0.00050
 60 H    -0.07342   -0.00281    0.01155
 61 H    -0.00815    0.00655    0.05653
 62 H    -0.03182   -0.06152    0.00948
 63 H     0.00266    0.00516    0.01339
 64 H    -0.02481   -0.04357   -0.00591
 65 H     0.02702   -0.03992    0.03048
 66 O     0.00627    0.00541   -0.01465
 67 O    -0.02529   -0.01779    0.06589
 68 O     0.02705    0.07826   -0.01808
 69 O    -0.00276    0.07759   -0.00610
 70 O     0.02638    0.01250    0.09070
 71 O     0.09608   -0.02507   -0.08015
 72 O     0.00696   -0.02009    0.06210
 73 O    -0.00106    0.10779   -0.00496
 74 Cu    0.00007    0.00044    0.04084
 75 Cu   -0.00511   -0.00295    0.04705
 76 Cu   -0.00062   -0.00400    0.03962
 77 Cu    0.00198   -0.00598    0.02373
 78 Cu   -0.04233   -0.00805   -0.08880
 79 Cu   -0.01316    0.03263    0.03244
 80 Cu    0.00444   -0.02444   -0.07423
 81 Cu   -0.01262    0.00229   -0.08761
 82 Cu   -0.00173    0.00117    0.00402
 83 Cu    0.00049   -0.00382    0.00217
 84 Cu   -0.00071    0.00152    0.00499
 85 Cu    0.00126   -0.00167    0.00347
 86 Cu   -0.00017    0.00178    0.00281
 87 Cu    0.00176   -0.00125    0.00019
 88 Cu    0.00480   -0.00056    0.00832
 89 Cu   -0.00190   -0.00037   -0.00022
 90 Cu   -0.00032    0.00443    0.04922
 91 Cu    0.01024   -0.00062    0.03948
 92 Cu    0.00547    0.00527    0.03756
 93 Cu   -0.00620   -0.00103    0.03240
 94 Cu   -0.01203   -0.04078   -0.04900
 95 Cu   -0.00123    0.02290   -0.10144
 96 Cu   -0.01927    0.00505   -0.09230
 97 Cu    0.00283   -0.00290   -0.00144
 98 Cu    0.00167    0.00183    0.00339
 99 Cu    0.00172   -0.00099    0.00141
100 Cu   -0.00169   -0.00201   -0.00024
101 Cu   -0.00203   -0.00087   -0.00990
102 Cu   -0.00186   -0.00407    0.00374
103 Cu    0.00426    0.00262    0.00380
104 Cu   -0.00092    0.00138    0.04318
105 Cu    0.00054    0.00035    0.05274
106 Cu    0.01030    0.01551   -0.09153
107 Cu   -0.00234   -0.00545   -0.04450
108 Cu   -0.00256    0.00209    0.00284
109 Cu   -0.00367    0.00152    0.00058
110 Cu   -0.00202   -0.00388    0.00415
111 Cu   -0.00804    0.00032    0.00419
112 Cu   -0.00349    0.00766    0.04004
113 Cu   -0.00238    0.00482    0.05032
114 Cu   -0.01011   -0.03029   -0.07846
115 Cu    0.00680   -0.00789   -0.08840
116 Cu   -0.00234   -0.00001   -0.03415
117 Cu   -0.00187   -0.00235   -0.00532
118 Cu    0.00008    0.00566   -0.00247
119 Cu    0.00536   -0.00069    0.00407
120 Cu    0.00378    0.00060    0.00497
121 Cu   -0.00211    0.00440    0.00645
122 H     0.00485   -0.01095    0.00149
123 H     0.00070   -0.00004   -0.00167
124 H    -0.02653    0.00707    0.01137
125 H    -0.00783    0.00731    0.01330
126 H    -0.02792    0.03107    0.10916
127 H    -0.03297   -0.03850    0.00633
128 H    -0.00424   -0.00098   -0.01288
129 H    -0.01308    0.04068   -0.01637
130 H     0.01551   -0.04250   -0.00597
131 H    -0.02423    0.00231   -0.13833
132 H    -0.03113    0.00962    0.02647
133 H    -0.00839    0.00531    0.01215
134 H     0.00042   -0.00100    0.00073
135 H     0.00533    0.01879   -0.00554
136 H    -0.00117   -0.00659    0.01019
137 H    -0.01736    0.01929    0.02645
138 H    -0.01152    0.02048    0.00599
139 O     0.07160   -0.05032    0.00044
140 O     0.05269   -0.01843   -0.15242
141 O    -0.02144   -0.01650   -0.00858
142 O     0.01443   -0.01598    0.01807
143 O    -0.08852    0.11362    0.15833
144 O     0.01157    0.00942   -0.01792
145 O     0.02537    0.10435   -0.00077
146 O     0.06445   -0.01505   -0.09328

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138156    1.486451   14.204882    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442395    3.694009   14.172901    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740611    1.485270   14.198700    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009391    3.699695   14.171987    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277216    4.445755   16.312396    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991556    2.208522   16.321383    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694699    4.447652   16.243311    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430108    2.208519   16.271341    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727920    5.932308   14.185088    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013624    8.155123   14.180733    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292088    5.909015   14.197883    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580069    8.155789   14.169562    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574454    6.661473   16.237386    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288150    8.863045   16.269557    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000285    6.660854   16.279546    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301610    1.475199   14.192702    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588475    3.700595   14.204086    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163826    4.449609   16.229804    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580778    2.206700   16.381406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157028    5.931059   14.173886    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440632    8.151374   14.171792    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716870    8.888714   16.248524    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432691    6.673233   16.277892    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145615    8.884786   16.244496    ( 0.0000,  0.0000,  0.0000)
  48 H      0.317484    1.716219   19.819943    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245836    2.975886   17.214995    ( 0.0000,  0.0000,  0.0000)
  50 H      6.811017    2.514072   20.009929    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055008    4.628932   19.728488    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203179    4.643996   18.640638    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713122    3.801250   19.691600    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388695    4.685002   18.560834    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848825    1.616746   20.303000    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828372    3.197011   20.339790    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371441    5.988152   19.675162    ( 0.0000,  0.0000,  0.0000)
  58 H      7.478303    6.939850   18.614667    ( 0.0000,  0.0000,  0.0000)
  59 H      6.754004    6.914341   20.051592    ( 0.0000,  0.0000,  0.0000)
  60 H      3.070521    9.070989   19.676095    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246814    9.092412   18.620084    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812234    8.266943   19.725337    ( 0.0000,  0.0000,  0.0000)
  63 H      1.265671    9.233664   18.584674    ( 0.0000,  0.0000,  0.0000)
  64 H      4.853885    6.059163   20.307855    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848444    7.649548   20.316715    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736101    2.559617   19.560160    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060292    4.655423   19.624127    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321499    0.222974   19.577105    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347599    2.406297   20.661794    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702309    6.954653   19.583354    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078985    9.092177   19.600647    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303653    4.664822   19.556247    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363027    6.854647   20.648951    ( 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     8.847765    1.487531   14.206328    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148186    3.699343   14.191159    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450527    1.484858   14.194767    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721441    3.699212   14.169757    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996365    4.447340   16.316815    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705380    2.207660   16.314437    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421865    4.450291   16.238677    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145322    2.203645   16.267787    ( 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    11.443092    5.933674   14.185330    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725841    8.154763   14.180621    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006168    5.910292   14.199956    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290435    8.155442   14.172542    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291608    6.658512   16.254130    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002654    8.860982   16.275237    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720020    6.663542   16.286623    ( 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    14.011113    1.470866   14.190564    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290697    3.696524   14.181621    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881738    4.454521   16.302988    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290591    2.209145   16.361167    ( 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     8.871621    5.921862   14.190855    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152717    8.152268   14.169415    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434069    8.890175   16.249501    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153355    6.681545   16.270748    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856978    8.883820   16.241782    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219567    1.749125   19.876449    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959340    2.971824   17.206624    ( 0.0000,  0.0000,  0.0000)
 124 H     14.332806    2.494500   20.036668    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629313    4.767187   19.632901    ( 0.0000,  0.0000,  0.0000)
 126 H     11.964737    4.797256   18.641362    ( 0.0000,  0.0000,  0.0000)
 127 H      8.657020    3.854742   19.657241    ( 0.0000,  0.0000,  0.0000)
 128 H     12.393409    1.577992   20.282540    ( 0.0000,  0.0000,  0.0000)
 129 H     12.331442    3.169740   20.315898    ( 0.0000,  0.0000,  0.0000)
 130 H      8.675222    5.507445   19.692990    ( 0.0000,  0.0000,  0.0000)
 131 H     15.003095    6.877016   18.614213    ( 0.0000,  0.0000,  0.0000)
 132 H     13.795963    6.742121   20.316401    ( 0.0000,  0.0000,  0.0000)
 133 H     10.778509    8.937293   19.631741    ( 0.0000,  0.0000,  0.0000)
 134 H     12.027635    8.901942   18.625809    ( 0.0000,  0.0000,  0.0000)
 135 H      8.622034    8.288762   19.690103    ( 0.0000,  0.0000,  0.0000)
 136 H      9.088256    9.341012   18.607389    ( 0.0000,  0.0000,  0.0000)
 137 H     12.301250    5.859231   20.179654    ( 0.0000,  0.0000,  0.0000)
 138 H     12.396035    7.600558   20.274011    ( 0.0000,  0.0000,  0.0000)
 139 O     15.253107    2.557033   19.584660    ( 0.0000,  0.0000,  0.0000)
 140 O     11.729461    4.806131   19.609135    ( 0.0000,  0.0000,  0.0000)
 141 O      9.208143    0.224014   19.574429    ( 0.0000,  0.0000,  0.0000)
 142 O     12.843572    2.387073   20.657833    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220417    6.846491   19.590045    ( 0.0000,  0.0000,  0.0000)
 144 O     11.812435    8.913110   19.599367    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253362    4.692695   19.564663    ( 0.0000,  0.0000,  0.0000)
 146 O     12.823323    6.736521   20.661728    ( 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  05:31:40  -4.60   +inf  -537.301860    3             
iter:   2  05:32:37  -5.25  -3.53  -537.300606    2             
iter:   3  05:33:34  -5.98  -3.62  -537.298672    2             
iter:   4  05:34:31  -5.93  -3.87  -537.298178    3             
iter:   5  05:35:28  -6.10  -4.06  -537.298013    2             
iter:   6  05:36:25  -6.81  -4.17  -537.297955    2             
iter:   7  05:37:22  -6.97  -4.29  -537.297868    2             
iter:   8  05:38:19  -6.91  -4.46  -537.297835    2             
iter:   9  05:39:17  -7.82  -4.67  -537.297832    2             

Converged after 9 iterations.

Dipole moment: (88.468472, -34.398751, -0.734241) |e|*Ang

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

Kinetic:       -1209.078239
Potential:     +905.970544
External:        +0.000000
XC:            -255.489307
Entropy (-ST):   -1.055361
Local:          +21.826850
--------------------------
Free energy:   -537.825513
Extrapolated:  -537.297832

Fermi level: -2.63598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77524    0.40050
  0   592     -2.68739    0.31288
  0   593     -2.64336    0.25922
  0   594     -2.59062    0.19425

  1   591     -2.76782    0.39446
  1   592     -2.71344    0.34226
  1   593     -2.69692    0.32389
  1   594     -2.63874    0.25345


No gap

Forces in eV/Ang:
  0 Cu   -0.00079    0.00014    0.03693
  1 Cu   -0.00455   -0.00034    0.04789
  2 Cu    0.00071   -0.00789    0.04063
  3 Cu    0.00668   -0.00130    0.02656
  4 Cu   -0.01788   -0.02312   -0.11851
  5 Cu   -0.00724    0.02909    0.04054
  6 Cu    0.02724   -0.00824   -0.02364
  7 Cu   -0.01133    0.00450   -0.07391
  8 Cu    0.00021    0.00083   -0.00474
  9 Cu    0.00089   -0.00022   -0.00546
 10 Cu    0.00272   -0.00071   -0.00344
 11 Cu    0.00116   -0.00031   -0.00103
 12 Cu    0.00204   -0.00212   -0.00054
 13 Cu    0.00611   -0.00021   -0.00368
 14 Cu    0.00361    0.00015   -0.00190
 15 Cu    0.00147   -0.00131   -0.00352
 16 Cu    0.00020    0.00516    0.04730
 17 Cu    0.00960    0.00031    0.03548
 18 Cu    0.00761    0.00158    0.03613
 19 Cu   -0.00461   -0.00357    0.03384
 20 Cu   -0.01599   -0.04093   -0.04791
 21 Cu   -0.00360    0.02203   -0.10296
 22 Cu   -0.00679   -0.00347   -0.04709
 23 Cu    0.00110    0.00024   -0.00293
 24 Cu   -0.00013    0.00016   -0.00058
 25 Cu   -0.00285   -0.00006    0.00078
 26 Cu   -0.00368    0.00185    0.00010
 27 Cu   -0.00074    0.00021    0.00032
 28 Cu    0.00049    0.00221   -0.00596
 29 Cu    0.00215    0.00043   -0.00442
 30 Cu    0.00665    0.00228    0.04545
 31 Cu    0.00431   -0.00464    0.04903
 32 Cu    0.00836    0.01870   -0.09057
 33 Cu   -0.00399   -0.02045   -0.09036
 34 Cu    0.00015    0.00032    0.00038
 35 Cu   -0.00248   -0.00250   -0.00006
 36 Cu   -0.00248   -0.00060   -0.00120
 37 Cu   -0.00114    0.00100   -0.00039
 38 Cu   -0.00513    0.00811    0.03936
 39 Cu   -0.00380    0.00629    0.05183
 40 Cu   -0.01012   -0.00170   -0.10750
 41 Cu    0.00737   -0.00658   -0.08442
 42 Cu    0.00758    0.00647   -0.06430
 43 Cu    0.00034   -0.00122   -0.00344
 44 Cu    0.00174   -0.00041   -0.00461
 45 Cu    0.00268    0.00108   -0.00501
 46 Cu    0.00034    0.00139   -0.00483
 47 Cu   -0.00129   -0.00021   -0.00322
 48 H    -0.00371    0.01323   -0.00022
 49 H     0.00031   -0.00041   -0.00047
 50 H    -0.00159    0.00032    0.00271
 51 H     0.00449    0.00322   -0.00040
 52 H     0.00106   -0.00259   -0.00453
 53 H    -0.00049   -0.00445   -0.00185
 54 H    -0.00016    0.00013   -0.02154
 55 H     0.00087    0.01113    0.00521
 56 H    -0.00453   -0.00469    0.00041
 57 H     0.00679   -0.00077   -0.00441
 58 H    -0.01422   -0.00075   -0.01774
 59 H    -0.00824   -0.00431    0.00199
 60 H    -0.00290   -0.00189    0.00279
 61 H     0.00021    0.00209    0.00212
 62 H    -0.00883   -0.02003    0.00000
 63 H    -0.00070   -0.00141    0.02328
 64 H    -0.00157   -0.00680    0.00724
 65 H    -0.00283    0.00003    0.01029
 66 O     0.00122    0.00064    0.00327
 67 O    -0.01227    0.00870   -0.00317
 68 O     0.01335    0.01482   -0.01897
 69 O     0.01115   -0.00715    0.00907
 70 O     0.00916    0.00306    0.01347
 71 O    -0.00832   -0.00723    0.00218
 72 O     0.00906    0.00227    0.02204
 73 O     0.01024    0.00360   -0.00537
 74 Cu   -0.00018    0.00022    0.03942
 75 Cu   -0.00544   -0.00310    0.04575
 76 Cu   -0.00029   -0.00411    0.03817
 77 Cu    0.00208   -0.00613    0.02245
 78 Cu   -0.04217   -0.00880   -0.08869
 79 Cu   -0.01245    0.03263    0.03277
 80 Cu    0.00376   -0.02476   -0.07398
 81 Cu   -0.01307    0.00141   -0.08596
 82 Cu   -0.00251    0.00104    0.00071
 83 Cu   -0.00112   -0.00046   -0.00027
 84 Cu    0.00002    0.00164   -0.00095
 85 Cu    0.00114    0.00074   -0.00057
 86 Cu   -0.00401    0.00062   -0.00294
 87 Cu   -0.00206    0.00125    0.00048
 88 Cu    0.00128    0.00140   -0.00607
 89 Cu   -0.00033    0.00210    0.00022
 90 Cu   -0.00073    0.00450    0.04770
 91 Cu    0.00982   -0.00042    0.03806
 92 Cu    0.00537    0.00526    0.03608
 93 Cu   -0.00654   -0.00102    0.03090
 94 Cu   -0.01324   -0.04051   -0.04762
 95 Cu   -0.00118    0.02293   -0.10059
 96 Cu   -0.01975    0.00547   -0.09206
 97 Cu    0.00039   -0.00110   -0.00226
 98 Cu    0.00088    0.00089   -0.00413
 99 Cu    0.00092   -0.00100   -0.00217
100 Cu   -0.00005   -0.00092   -0.00336
101 Cu   -0.00455   -0.00061   -0.00257
102 Cu   -0.00188   -0.00160   -0.00357
103 Cu   -0.00142   -0.00218   -0.00796
104 Cu   -0.00123    0.00130    0.04154
105 Cu    0.00033    0.00025    0.05093
106 Cu    0.00901    0.01501   -0.09132
107 Cu   -0.00163   -0.00563   -0.04497
108 Cu   -0.00004    0.00201   -0.00273
109 Cu    0.00024   -0.00008   -0.00227
110 Cu    0.00051   -0.00163    0.00131
111 Cu   -0.00386    0.00040   -0.00144
112 Cu   -0.00311    0.00770    0.03879
113 Cu   -0.00226    0.00488    0.04895
114 Cu   -0.00915   -0.03007   -0.07888
115 Cu    0.00750   -0.00763   -0.08658
116 Cu   -0.00154   -0.00025   -0.03382
117 Cu   -0.00242   -0.00094   -0.00203
118 Cu   -0.00077    0.00127   -0.00387
119 Cu    0.00125   -0.00115    0.00013
120 Cu    0.00238   -0.00089   -0.00056
121 Cu   -0.00189    0.00078    0.00137
122 H     0.00026   -0.00026    0.00015
123 H     0.00022   -0.00110   -0.00046
124 H     0.00239    0.00252   -0.00089
125 H     0.00932    0.00690    0.00005
126 H    -0.00472    0.01229    0.00353
127 H    -0.00886   -0.01159    0.00236
128 H    -0.00186    0.00244   -0.00930
129 H    -0.00076    0.01266   -0.00645
130 H     0.00598   -0.01321   -0.00378
131 H     0.00483   -0.00111   -0.02787
132 H     0.00628    0.00937    0.00005
133 H     0.01298    0.00827    0.00178
134 H    -0.00700    0.00585   -0.00407
135 H     0.00232    0.01472   -0.00549
136 H    -0.00518   -0.00076   -0.00933
137 H    -0.00974    0.00730    0.00588
138 H    -0.00391    0.01851   -0.00287
139 O     0.00807   -0.01127    0.00419
140 O    -0.01306    0.00397   -0.00320
141 O    -0.00394   -0.01771    0.01692
142 O     0.00687    0.00318   -0.00703
143 O    -0.00027    0.00101    0.02017
144 O    -0.02175    0.00699   -0.00102
145 O     0.00587    0.03040    0.00050
146 O    -0.01195   -0.00747    0.00235

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138247    1.486553   14.204740    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442521    3.693855   14.172387    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740735    1.485297   14.198354    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009373    3.699727   14.171825    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277173    4.445693   16.312438    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991888    2.208650   16.321204    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694774    4.447415   16.242941    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430304    2.208469   16.270759    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727808    5.932205   14.184612    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013415    8.155014   14.180511    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291653    5.908912   14.197929    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579599    8.155655   14.169557    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574189    6.661339   16.236923    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287985    8.863081   16.268888    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000182    6.660995   16.278544    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301624    1.475188   14.192718    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588174    3.700594   14.204237    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163794    4.449253   16.229184    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580536    2.206920   16.381414    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157204    5.930858   14.173298    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440698    8.151388   14.171317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716909    8.889125   16.247971    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432476    6.673432   16.277494    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145594    8.884885   16.244100    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318552    1.717352   19.820628    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245696    2.975909   17.215345    ( 0.0000,  0.0000,  0.0000)
  50 H      6.811607    2.514721   20.010302    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054851    4.628743   19.729613    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203856    4.643367   18.640710    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713471    3.801691   19.692092    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387917    4.685429   18.560536    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848515    1.616812   20.304116    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828142    3.196324   20.340662    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371316    5.988610   19.673905    ( 0.0000,  0.0000,  0.0000)
  58 H      7.475759    6.939746   18.614734    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752723    6.913960   20.052698    ( 0.0000,  0.0000,  0.0000)
  60 H      3.070300    9.070921   19.677096    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246738    9.092845   18.621477    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811720    8.266268   19.724590    ( 0.0000,  0.0000,  0.0000)
  63 H      1.264570    9.234163   18.586289    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854010    6.058275   20.310304    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848449    7.649101   20.319413    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736124    2.560139   19.560300    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059799    4.656367   19.623563    ( 0.0000,  0.0000,  0.0000)
  68 O      1.322275    0.222784   19.576290    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347697    2.405945   20.663460    ( 0.0000,  0.0000,  0.0000)
  70 O      7.701128    6.954994   19.583802    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078534    9.091866   19.602007    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304920    4.665249   19.556663    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363486    6.854171   20.651924    ( 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     8.847490    1.487658   14.206139    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147841    3.699549   14.190944    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450559    1.485253   14.194067    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721550    3.699463   14.169447    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996234    4.447263   16.316561    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705088    2.207790   16.314496    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421997    4.450499   16.237707    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145353    2.203906   16.267581    ( 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    11.442814    5.933682   14.184681    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725953    8.154875   14.179377    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006335    5.910079   14.199327    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290588    8.155453   14.172049    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291480    6.658430   16.253623    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002843    8.860975   16.274249    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720030    6.663168   16.284780    ( 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    14.011216    1.471170   14.190016    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290920    3.696335   14.181260    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881846    4.454668   16.303147    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290702    2.209129   16.360932    ( 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     8.871219    5.921794   14.190802    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152409    8.152186   14.168671    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434080    8.890075   16.248212    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153447    6.681477   16.270016    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856718    8.883686   16.241334    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219386    1.749414   19.876175    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959302    2.971362   17.206783    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334650    2.495042   20.036536    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629341    4.770054   19.631822    ( 0.0000,  0.0000,  0.0000)
 126 H     11.962583    4.801335   18.641053    ( 0.0000,  0.0000,  0.0000)
 127 H      8.657379    3.855114   19.656840    ( 0.0000,  0.0000,  0.0000)
 128 H     12.393290    1.580385   20.279831    ( 0.0000,  0.0000,  0.0000)
 129 H     12.331271    3.171644   20.314182    ( 0.0000,  0.0000,  0.0000)
 130 H      8.675330    5.507765   19.692610    ( 0.0000,  0.0000,  0.0000)
 131 H     15.006645    6.876528   18.611193    ( 0.0000,  0.0000,  0.0000)
 132 H     13.794870    6.744174   20.315630    ( 0.0000,  0.0000,  0.0000)
 133 H     10.779017    8.939421   19.631498    ( 0.0000,  0.0000,  0.0000)
 134 H     12.023707    8.904294   18.624348    ( 0.0000,  0.0000,  0.0000)
 135 H      8.620711    8.289899   19.689844    ( 0.0000,  0.0000,  0.0000)
 136 H      9.087522    9.340955   18.607523    ( 0.0000,  0.0000,  0.0000)
 137 H     12.299318    5.861578   20.177501    ( 0.0000,  0.0000,  0.0000)
 138 H     12.396520    7.604571   20.273632    ( 0.0000,  0.0000,  0.0000)
 139 O     15.253947    2.557463   19.585310    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728719    4.809533   19.608046    ( 0.0000,  0.0000,  0.0000)
 141 O      9.207094    0.223512   19.575204    ( 0.0000,  0.0000,  0.0000)
 142 O     12.844099    2.389585   20.656185    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221522    6.845319   19.589392    ( 0.0000,  0.0000,  0.0000)
 144 O     11.810832    8.914623   19.597797    ( 0.0000,  0.0000,  0.0000)
 145 O      9.252968    4.694131   19.564926    ( 0.0000,  0.0000,  0.0000)
 146 O     12.821543    6.738134   20.661903    ( 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  05:40:52  -4.72   +inf  -537.300294    3             
iter:   2  05:41:49  -5.90  -3.70  -537.298843    3             
iter:   3  05:42:46  -5.98  -3.88  -537.298293    3             
iter:   4  05:43:43  -6.21  -4.01  -537.298422    2             
iter:   5  05:44:40  -6.22  -3.98  -537.297985    2             
iter:   6  05:45:37  -6.97  -4.32  -537.297964    2             
iter:   7  05:46:34  -6.80  -4.41  -537.297986    2             
iter:   8  05:47:31  -7.36  -4.61  -537.297991    2             
iter:   9  05:48:28  -7.61  -4.73  -537.297968    2             

Converged after 9 iterations.

Dipole moment: (88.442062, -34.641831, -0.737946) |e|*Ang

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

Kinetic:       -1209.460931
Potential:     +906.337906
External:        +0.000000
XC:            -255.499085
Entropy (-ST):   -1.055239
Local:          +21.851762
--------------------------
Free energy:   -537.825587
Extrapolated:  -537.297968

Fermi level: -2.63692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77628    0.40058
  0   592     -2.68823    0.31276
  0   593     -2.64433    0.25926
  0   594     -2.59168    0.19439

  1   591     -2.76882    0.39450
  1   592     -2.71451    0.34240
  1   593     -2.69770    0.32371
  1   594     -2.63959    0.25333


No gap

Forces in eV/Ang:
  0 Cu   -0.00062    0.00011    0.03763
  1 Cu   -0.00468   -0.00028    0.04831
  2 Cu    0.00129   -0.00796    0.04223
  3 Cu    0.00713   -0.00120    0.02758
  4 Cu   -0.01763   -0.02325   -0.11962
  5 Cu   -0.00731    0.02955    0.03983
  6 Cu    0.02692   -0.00837   -0.02313
  7 Cu   -0.01085    0.00434   -0.07396
  8 Cu    0.00017   -0.00087   -0.00370
  9 Cu    0.00087    0.00052   -0.00193
 10 Cu    0.00276   -0.00106   -0.00162
 11 Cu    0.00162   -0.00117    0.00067
 12 Cu    0.00196   -0.00048    0.00057
 13 Cu    0.00151   -0.00074    0.00026
 14 Cu    0.00107    0.00245    0.00197
 15 Cu   -0.00016   -0.00130    0.00373
 16 Cu   -0.00039    0.00508    0.04772
 17 Cu    0.00906    0.00036    0.03610
 18 Cu    0.00774    0.00163    0.03689
 19 Cu   -0.00494   -0.00356    0.03436
 20 Cu   -0.01604   -0.04114   -0.04759
 21 Cu   -0.00351    0.02199   -0.10369
 22 Cu   -0.00729   -0.00318   -0.04579
 23 Cu    0.00065    0.00006    0.00116
 24 Cu    0.00043    0.00167   -0.00101
 25 Cu   -0.00010   -0.00049   -0.00057
 26 Cu   -0.00109    0.00228   -0.00151
 27 Cu    0.00101   -0.00076    0.00536
 28 Cu   -0.00041    0.00216    0.00105
 29 Cu   -0.00066   -0.00030    0.00379
 30 Cu    0.00618    0.00229    0.04581
 31 Cu    0.00376   -0.00473    0.04940
 32 Cu    0.00787    0.01792   -0.09001
 33 Cu   -0.00366   -0.02098   -0.09179
 34 Cu   -0.00053    0.00072   -0.00027
 35 Cu   -0.00100   -0.00186    0.00054
 36 Cu   -0.00271    0.00272    0.00712
 37 Cu    0.00160    0.00076    0.00073
 38 Cu   -0.00433    0.00808    0.04112
 39 Cu   -0.00333    0.00621    0.05297
 40 Cu   -0.01007   -0.00160   -0.10875
 41 Cu    0.00782   -0.00666   -0.08614
 42 Cu    0.00804    0.00606   -0.06696
 43 Cu   -0.00085   -0.00028    0.00197
 44 Cu    0.00116    0.00005   -0.00004
 45 Cu   -0.00007   -0.00194    0.00510
 46 Cu   -0.00035    0.00064   -0.00075
 47 Cu   -0.00172   -0.00246   -0.00050
 48 H     0.00486    0.00052    0.00442
 49 H     0.00039   -0.00012    0.00066
 50 H    -0.00819    0.00058    0.00874
 51 H    -0.00174    0.00246   -0.00992
 52 H    -0.00352    0.00145   -0.01856
 53 H     0.01116    0.00731   -0.00145
 54 H     0.00362   -0.00198   -0.00075
 55 H     0.00599    0.00897    0.00954
 56 H     0.00433   -0.00431    0.00565
 57 H     0.03784   -0.04770    0.01087
 58 H    -0.00615   -0.00075    0.01094
 59 H     0.00129   -0.00213    0.00117
 60 H    -0.01142   -0.00228    0.00383
 61 H     0.00080    0.00295    0.00592
 62 H     0.01162    0.01023   -0.00296
 63 H    -0.00184    0.01356   -0.06232
 64 H     0.01083    0.01416    0.01252
 65 H     0.00655   -0.01018    0.01220
 66 O     0.00849    0.00120   -0.00668
 67 O     0.00812   -0.00560    0.02911
 68 O    -0.01560   -0.02690    0.07985
 69 O    -0.00505    0.00523   -0.01292
 70 O    -0.00830    0.00202   -0.01450
 71 O     0.01384   -0.01143   -0.01093
 72 O    -0.00432   -0.02543   -0.00557
 73 O    -0.02010   -0.00078   -0.03223
 74 Cu   -0.00034    0.00018    0.04146
 75 Cu   -0.00530   -0.00328    0.04777
 76 Cu   -0.00066   -0.00416    0.03931
 77 Cu    0.00161   -0.00625    0.02385
 78 Cu   -0.04219   -0.00764   -0.08901
 79 Cu   -0.01290    0.03243    0.03184
 80 Cu    0.00399   -0.02426   -0.07483
 81 Cu   -0.01298    0.00164   -0.08837
 82 Cu   -0.00088    0.00039    0.00263
 83 Cu   -0.00002   -0.00097    0.00147
 84 Cu   -0.00066    0.00057    0.00398
 85 Cu    0.00062   -0.00034    0.00193
 86 Cu   -0.00165    0.00069    0.00264
 87 Cu    0.00048    0.00041    0.00050
 88 Cu    0.00109   -0.00074    0.00222
 89 Cu   -0.00071    0.00165    0.00181
 90 Cu   -0.00019    0.00452    0.04990
 91 Cu    0.01049   -0.00039    0.04000
 92 Cu    0.00507    0.00546    0.03808
 93 Cu   -0.00651   -0.00069    0.03325
 94 Cu   -0.01291   -0.04119   -0.04965
 95 Cu   -0.00151    0.02340   -0.10127
 96 Cu   -0.01974    0.00519   -0.09324
 97 Cu    0.00121   -0.00119   -0.00053
 98 Cu    0.00039    0.00022    0.00255
 99 Cu    0.00041   -0.00029    0.00035
100 Cu   -0.00065   -0.00126    0.00021
101 Cu   -0.00338   -0.00010   -0.00248
102 Cu   -0.00190   -0.00297    0.00466
103 Cu    0.00092    0.00184    0.00263
104 Cu   -0.00102    0.00132    0.04380
105 Cu    0.00089    0.00015    0.05282
106 Cu    0.00965    0.01513   -0.09222
107 Cu   -0.00231   -0.00537   -0.04474
108 Cu   -0.00113    0.00090    0.00217
109 Cu   -0.00194    0.00135    0.00086
110 Cu    0.00102   -0.00164    0.00225
111 Cu   -0.00394   -0.00006    0.00212
112 Cu   -0.00373    0.00768    0.03948
113 Cu   -0.00261    0.00515    0.05061
114 Cu   -0.00994   -0.03050   -0.07862
115 Cu    0.00702   -0.00821   -0.08846
116 Cu   -0.00198    0.00041   -0.03364
117 Cu   -0.00113   -0.00117   -0.00203
118 Cu   -0.00012    0.00189   -0.00042
119 Cu    0.00292   -0.00219    0.00045
120 Cu    0.00256   -0.00117    0.00201
121 Cu    0.00099    0.00216    0.00537
122 H     0.00229   -0.00369   -0.00010
123 H     0.00032    0.00021   -0.00168
124 H    -0.02967    0.00504    0.01392
125 H    -0.00362    0.00951    0.00466
126 H     0.00789    0.02688   -0.04159
127 H    -0.00482    0.00188    0.00186
128 H     0.01455    0.03112    0.00113
129 H     0.00048    0.02358   -0.00983
130 H    -0.02369    0.02262    0.00352
131 H     0.01494    0.00085    0.03427
132 H    -0.02306    0.00326    0.01503
133 H    -0.04194    0.00471    0.00974
134 H     0.00172    0.00306   -0.03102
135 H    -0.01842   -0.01757    0.00372
136 H    -0.00150   -0.00644    0.01725
137 H    -0.00730    0.01419    0.01043
138 H     0.00096   -0.01157    0.01341
139 O     0.03956    0.00175   -0.02383
140 O    -0.00439   -0.01927    0.03012
141 O     0.00798    0.02844   -0.02581
142 O    -0.02461   -0.03314   -0.00615
143 O    -0.07763    0.06846   -0.04590
144 O     0.04840    0.00453    0.02622
145 O     0.02964   -0.02511   -0.00664
146 O     0.03512    0.03961   -0.05090

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138204    1.486504   14.204807    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442461    3.693929   14.172631    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740676    1.485284   14.198519    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009382    3.699712   14.171902    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277193    4.445723   16.312418    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991730    2.208589   16.321289    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694738    4.447528   16.243117    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430211    2.208493   16.271036    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727861    5.932254   14.184839    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013514    8.155066   14.180617    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291860    5.908961   14.197907    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579823    8.155719   14.169559    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574315    6.661403   16.237143    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288063    8.863064   16.269207    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000231    6.660928   16.279021    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301618    1.475193   14.192710    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588317    3.700594   14.204165    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163809    4.449422   16.229479    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580651    2.206815   16.381411    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157120    5.930954   14.173578    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440666    8.151381   14.171543    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716890    8.888930   16.248235    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432578    6.673337   16.277683    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145604    8.884838   16.244289    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318044    1.716812   19.820302    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245763    2.975898   17.215178    ( 0.0000,  0.0000,  0.0000)
  50 H      6.811326    2.514412   20.010124    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054926    4.628833   19.729077    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203534    4.643667   18.640675    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713305    3.801481   19.691857    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388288    4.685225   18.560678    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848663    1.616781   20.303585    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828252    3.196651   20.340246    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371376    5.988392   19.674504    ( 0.0000,  0.0000,  0.0000)
  58 H      7.476970    6.939796   18.614702    ( 0.0000,  0.0000,  0.0000)
  59 H      6.753333    6.914141   20.052171    ( 0.0000,  0.0000,  0.0000)
  60 H      3.070405    9.070953   19.676619    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246774    9.092639   18.620814    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811965    8.266589   19.724946    ( 0.0000,  0.0000,  0.0000)
  63 H      1.265094    9.233925   18.585520    ( 0.0000,  0.0000,  0.0000)
  64 H      4.853950    6.058698   20.309138    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848447    7.649314   20.318128    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736113    2.559891   19.560233    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060034    4.655917   19.623832    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321905    0.222874   19.576678    ( 0.0000,  0.0000,  0.0000)
  69 O      5.347651    2.406113   20.662666    ( 0.0000,  0.0000,  0.0000)
  70 O      7.701690    6.954832   19.583589    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078749    9.092014   19.601359    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304317    4.665045   19.556465    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363268    6.854398   20.650508    ( 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     8.847621    1.487598   14.206229    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148005    3.699451   14.191046    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450544    1.485065   14.194401    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721498    3.699344   14.169595    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996296    4.447299   16.316682    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705227    2.207728   16.314467    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421934    4.450400   16.238169    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145338    2.203782   16.267679    ( 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    11.442947    5.933678   14.184990    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725900    8.154822   14.179969    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006255    5.910180   14.199626    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290515    8.155448   14.172284    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291541    6.658469   16.253864    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002753    8.860978   16.274720    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720025    6.663346   16.285658    ( 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    14.011167    1.471025   14.190277    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290814    3.696425   14.181432    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881795    4.454598   16.303071    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290649    2.209137   16.361044    ( 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     8.871411    5.921826   14.190827    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152556    8.152225   14.169025    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434074    8.890122   16.248826    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153403    6.681510   16.270364    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856842    8.883749   16.241547    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219472    1.749277   19.876306    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959320    2.971582   17.206707    ( 0.0000,  0.0000,  0.0000)
 124 H     14.333772    2.494784   20.036599    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629328    4.768688   19.632336    ( 0.0000,  0.0000,  0.0000)
 126 H     11.963609    4.799393   18.641201    ( 0.0000,  0.0000,  0.0000)
 127 H      8.657208    3.854937   19.657031    ( 0.0000,  0.0000,  0.0000)
 128 H     12.393347    1.579245   20.281122    ( 0.0000,  0.0000,  0.0000)
 129 H     12.331353    3.170737   20.314999    ( 0.0000,  0.0000,  0.0000)
 130 H      8.675278    5.507613   19.692791    ( 0.0000,  0.0000,  0.0000)
 131 H     15.004954    6.876761   18.612631    ( 0.0000,  0.0000,  0.0000)
 132 H     13.795391    6.743196   20.315997    ( 0.0000,  0.0000,  0.0000)
 133 H     10.778775    8.938408   19.631614    ( 0.0000,  0.0000,  0.0000)
 134 H     12.025578    8.903174   18.625044    ( 0.0000,  0.0000,  0.0000)
 135 H      8.621341    8.289357   19.689967    ( 0.0000,  0.0000,  0.0000)
 136 H      9.087872    9.340982   18.607459    ( 0.0000,  0.0000,  0.0000)
 137 H     12.300238    5.860460   20.178527    ( 0.0000,  0.0000,  0.0000)
 138 H     12.396289    7.602660   20.273812    ( 0.0000,  0.0000,  0.0000)
 139 O     15.253547    2.557258   19.585000    ( 0.0000,  0.0000,  0.0000)
 140 O     11.729072    4.807912   19.608564    ( 0.0000,  0.0000,  0.0000)
 141 O      9.207593    0.223751   19.574835    ( 0.0000,  0.0000,  0.0000)
 142 O     12.843848    2.388389   20.656970    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220996    6.845877   19.589703    ( 0.0000,  0.0000,  0.0000)
 144 O     11.811596    8.913902   19.598545    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253156    4.693447   19.564801    ( 0.0000,  0.0000,  0.0000)
 146 O     12.822391    6.737366   20.661820    ( 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  05:50:04  -5.21   +inf  -537.298942    3             
iter:   2  05:51:01  -6.09  -3.86  -537.298580    3             
iter:   3  05:51:58  -6.58  -4.01  -537.298211    2             
iter:   4  05:52:55  -6.26  -4.17  -537.298186    2             
iter:   5  05:53:52  -6.74  -4.46  -537.298135    2             
iter:   6  05:54:49  -7.31  -4.61  -537.298106    2             
iter:   7  05:55:46  -7.11  -4.66  -537.298099    2             
iter:   8  05:56:44  -7.38  -4.86  -537.298104    2             
iter:   9  05:57:41  -7.76  -4.93  -537.298103    2             

Converged after 9 iterations.

Dipole moment: (88.456099, -34.525919, -0.737572) |e|*Ang

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

Kinetic:       -1209.112596
Potential:     +906.008343
External:        +0.000000
XC:            -255.509362
Entropy (-ST):   -1.055287
Local:          +21.843155
--------------------------
Free energy:   -537.825747
Extrapolated:  -537.298103

Fermi level: -2.63668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77602    0.40057
  0   592     -2.68799    0.31277
  0   593     -2.64407    0.25923
  0   594     -2.59140    0.19435

  1   591     -2.76858    0.39451
  1   592     -2.71422    0.34235
  1   593     -2.69756    0.32383
  1   594     -2.63936    0.25335


No gap

Forces in eV/Ang:
  0 Cu   -0.00076    0.00032    0.03798
  1 Cu   -0.00507   -0.00038    0.04913
  2 Cu    0.00137   -0.00772    0.04187
  3 Cu    0.00712   -0.00136    0.02766
  4 Cu   -0.01766   -0.02355   -0.11965
  5 Cu   -0.00724    0.02960    0.03960
  6 Cu    0.02732   -0.00821   -0.02324
  7 Cu   -0.01124    0.00473   -0.07452
  8 Cu   -0.00058   -0.00011   -0.00482
  9 Cu    0.00055    0.00088   -0.00360
 10 Cu    0.00319   -0.00098   -0.00309
 11 Cu    0.00209   -0.00050   -0.00006
 12 Cu    0.00121   -0.00001    0.00249
 13 Cu    0.00432    0.00011    0.00035
 14 Cu    0.00225    0.00319    0.00365
 15 Cu    0.00069   -0.00028    0.00330
 16 Cu   -0.00048    0.00516    0.04896
 17 Cu    0.00894    0.00034    0.03757
 18 Cu    0.00771    0.00131    0.03700
 19 Cu   -0.00484   -0.00354    0.03484
 20 Cu   -0.01553   -0.04124   -0.04812
 21 Cu   -0.00301    0.02166   -0.10376
 22 Cu   -0.00673   -0.00348   -0.04601
 23 Cu    0.00041    0.00013    0.00037
 24 Cu    0.00034    0.00063   -0.00020
 25 Cu   -0.00123   -0.00054    0.00040
 26 Cu   -0.00169    0.00240    0.00001
 27 Cu   -0.00177    0.00041    0.00284
 28 Cu    0.00067    0.00120    0.00034
 29 Cu   -0.00000   -0.00026    0.00181
 30 Cu    0.00586    0.00229    0.04683
 31 Cu    0.00340   -0.00460    0.05073
 32 Cu    0.00823    0.01844   -0.08972
 33 Cu   -0.00388   -0.02096   -0.09123
 34 Cu    0.00082    0.00064    0.00039
 35 Cu   -0.00116   -0.00250    0.00008
 36 Cu   -0.00242    0.00371    0.00430
 37 Cu    0.00001   -0.00011    0.00121
 38 Cu   -0.00457    0.00797    0.04064
 39 Cu   -0.00345    0.00635    0.05267
 40 Cu   -0.01019   -0.00146   -0.10814
 41 Cu    0.00756   -0.00629   -0.08570
 42 Cu    0.00767    0.00603   -0.06584
 43 Cu   -0.00054   -0.00086    0.00067
 44 Cu    0.00108   -0.00098   -0.00189
 45 Cu    0.00158   -0.00259    0.00272
 46 Cu   -0.00070   -0.00003    0.00062
 47 Cu   -0.00213   -0.00368    0.00322
 48 H    -0.00171    0.00515    0.00091
 49 H     0.00032   -0.00015    0.00016
 50 H    -0.00454   -0.00022    0.00596
 51 H     0.00149    0.00152   -0.00644
 52 H    -0.00259    0.00192   -0.01254
 53 H     0.00551    0.00211   -0.00110
 54 H     0.00362   -0.00202   -0.01084
 55 H     0.00467    0.00995    0.00634
 56 H     0.00159   -0.00228    0.00219
 57 H     0.02322   -0.02480    0.00588
 58 H    -0.00411   -0.00094   -0.00422
 59 H    -0.00066   -0.00215    0.00177
 60 H    -0.00620   -0.00074    0.00175
 61 H     0.00050    0.00292    0.00234
 62 H     0.00189   -0.00348   -0.00145
 63 H     0.00127    0.00701   -0.02235
 64 H     0.00478    0.00593    0.00592
 65 H     0.00312   -0.00392    0.00620
 66 O     0.00338   -0.00001   -0.00240
 67 O    -0.00408   -0.00290    0.01476
 68 O    -0.00234   -0.00246    0.02707
 69 O     0.00050    0.00077    0.00067
 70 O     0.00100    0.00336    0.00415
 71 O     0.00444   -0.00976   -0.00654
 72 O     0.00248   -0.01071    0.01074
 73 O    -0.00741    0.00433   -0.00722
 74 Cu   -0.00008    0.00020    0.04113
 75 Cu   -0.00500   -0.00300    0.04736
 76 Cu   -0.00093   -0.00422    0.04012
 77 Cu    0.00188   -0.00607    0.02438
 78 Cu   -0.04244   -0.00804   -0.08768
 79 Cu   -0.01309    0.03285    0.03357
 80 Cu    0.00390   -0.02449   -0.07374
 81 Cu   -0.01291    0.00205   -0.08612
 82 Cu   -0.00114    0.00074    0.00235
 83 Cu   -0.00116   -0.00157   -0.00005
 84 Cu   -0.00095    0.00079    0.00190
 85 Cu    0.00086   -0.00031    0.00029
 86 Cu   -0.00041    0.00224    0.00070
 87 Cu   -0.00041   -0.00109    0.00146
 88 Cu    0.00200    0.00118    0.00270
 89 Cu   -0.00166   -0.00026    0.00050
 90 Cu   -0.00021    0.00451    0.04939
 91 Cu    0.01035   -0.00043    0.03934
 92 Cu    0.00547    0.00539    0.03823
 93 Cu   -0.00624   -0.00108    0.03253
 94 Cu   -0.01260   -0.04085   -0.04822
 95 Cu   -0.00138    0.02266   -0.10077
 96 Cu   -0.01979    0.00510   -0.09227
 97 Cu    0.00044   -0.00105   -0.00216
 98 Cu    0.00062    0.00124    0.00030
 99 Cu    0.00146   -0.00051    0.00003
100 Cu   -0.00077   -0.00152   -0.00042
101 Cu   -0.00173   -0.00086   -0.00403
102 Cu   -0.00138   -0.00339    0.00063
103 Cu    0.00169    0.00088   -0.00127
104 Cu   -0.00063    0.00131    0.04306
105 Cu    0.00108    0.00027    0.05242
106 Cu    0.00957    0.01533   -0.09160
107 Cu   -0.00200   -0.00508   -0.04346
108 Cu   -0.00124    0.00131   -0.00001
109 Cu   -0.00118    0.00102   -0.00045
110 Cu   -0.00180   -0.00129    0.00273
111 Cu   -0.00368   -0.00010    0.00243
112 Cu   -0.00368    0.00791    0.04113
113 Cu   -0.00258    0.00486    0.05111
114 Cu   -0.00988   -0.03064   -0.07798
115 Cu    0.00669   -0.00810   -0.08698
116 Cu   -0.00240   -0.00022   -0.03304
117 Cu   -0.00208   -0.00122   -0.00247
118 Cu   -0.00082    0.00278   -0.00114
119 Cu    0.00221   -0.00143    0.00417
120 Cu    0.00138    0.00091    0.00277
121 Cu   -0.00161    0.00124    0.00432
122 H     0.00226   -0.00258   -0.00009
123 H     0.00042   -0.00020   -0.00046
124 H    -0.01672    0.00307    0.00717
125 H     0.00201    0.00776    0.00220
126 H     0.00374    0.01980   -0.01869
127 H    -0.00698   -0.00581    0.00225
128 H     0.00657    0.01565   -0.00181
129 H     0.00039    0.01631   -0.00749
130 H    -0.00888    0.00524    0.00079
131 H     0.00495    0.00114    0.00682
132 H    -0.00794    0.00378    0.01065
133 H    -0.01458    0.00433    0.00526
134 H     0.00119    0.00058   -0.01644
135 H    -0.00585   -0.00351   -0.00009
136 H    -0.00074   -0.00350    0.00390
137 H    -0.00577    0.01198    0.01028
138 H    -0.00140   -0.00203    0.00855
139 O     0.02566   -0.00511   -0.00582
140 O    -0.00875   -0.00375    0.00654
141 O     0.00032    0.00620   -0.00478
142 O    -0.00647   -0.01418   -0.00735
143 O    -0.03643    0.03725   -0.00950
144 O     0.01046    0.00792    0.00874
145 O     0.01777    0.00634   -0.00344
146 O     0.01149    0.01479   -0.03058

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H     H      H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138173    1.486664   14.204258    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442551    3.693828   14.171639    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740943    1.485216   14.197845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009456    3.699682   14.171620    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277088    4.445647   16.312513    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992271    2.208753   16.321167    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694930    4.447462   16.242985    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430415    2.208448   16.270727    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727706    5.932158   14.184324    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013237    8.154984   14.180415    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291224    5.908831   14.197891    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579091    8.155752   14.169538    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573783    6.661236   16.236818    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287839    8.863151   16.268547    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000081    6.661002   16.277987    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301628    1.475196   14.192794    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587854    3.700424   14.204240    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163509    4.449312   16.228998    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580181    2.207119   16.381442    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157187    5.930751   14.172987    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440802    8.151323   14.170903    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717006    8.889210   16.247899    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432265    6.673532   16.277333    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145425    8.884721   16.244137    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318679    1.718208   19.821002    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245287    2.975967   17.215426    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812595    2.515969   20.009958    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053642    4.629632   19.729675    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203815    4.644029   18.639968    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714176    3.803195   19.692459    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387076    4.685565   18.559386    ( 0.0000,  0.0000,  0.0000)
  55 H      4.849043    1.618243   20.305964    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828120    3.195941   20.340186    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373670    5.987500   19.672244    ( 0.0000,  0.0000,  0.0000)
  58 H      7.472532    6.938818   18.615578    ( 0.0000,  0.0000,  0.0000)
  59 H      6.751810    6.913853   20.054659    ( 0.0000,  0.0000,  0.0000)
  60 H      3.068980    9.071947   19.677806    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246688    9.096395   18.622933    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811144    8.265628   19.722448    ( 0.0000,  0.0000,  0.0000)
  63 H      1.263302    9.236234   18.584648    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854633    6.058214   20.312445    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848675    7.648833   20.321729    ( 0.0000,  0.0000,  0.0000)
  66 O      7.737306    2.560987   19.559999    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059423    4.656614   19.623122    ( 0.0000,  0.0000,  0.0000)
  68 O      1.322306    0.223179   19.577606    ( 0.0000,  0.0000,  0.0000)
  69 O      5.348426    2.407062   20.663935    ( 0.0000,  0.0000,  0.0000)
  70 O      7.700164    6.955711   19.583988    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077482    9.090998   19.603590    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305437    4.664383   19.557232    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363367    6.854682   20.653813    ( 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     8.847185    1.487834   14.206035    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147573    3.699567   14.190692    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450533    1.485575   14.193697    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721703    3.699647   14.169359    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996104    4.447514   16.316617    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704807    2.207822   16.314653    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422151    4.450736   16.237400    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145102    2.204114   16.267377    ( 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    11.442700    5.933635   14.184206    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726080    8.155014   14.178663    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006540    5.909963   14.199130    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290592    8.155341   14.171798    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291274    6.658380   16.253295    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002855    8.860758   16.273753    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720128    6.663056   16.283898    ( 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    14.011167    1.471444   14.189643    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290884    3.696341   14.180902    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881631    4.454710   16.303195    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290440    2.209208   16.360894    ( 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     8.870875    5.921726   14.190512    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152139    8.152338   14.168061    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434151    8.889912   16.247717    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153599    6.681467   16.269987    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856308    8.883692   16.241254    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219722    1.749565   19.874792    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959298    2.970960   17.206839    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334540    2.496479   20.036305    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629668    4.778189   19.631418    ( 0.0000,  0.0000,  0.0000)
 126 H     11.960704    4.816559   18.638101    ( 0.0000,  0.0000,  0.0000)
 127 H      8.659401    3.855845   19.656996    ( 0.0000,  0.0000,  0.0000)
 128 H     12.392098    1.584531   20.276357    ( 0.0000,  0.0000,  0.0000)
 129 H     12.330295    3.175195   20.311917    ( 0.0000,  0.0000,  0.0000)
 130 H      8.674320    5.509177   19.692408    ( 0.0000,  0.0000,  0.0000)
 131 H     15.008599    6.875713   18.609546    ( 0.0000,  0.0000,  0.0000)
 132 H     13.796018    6.748359   20.317055    ( 0.0000,  0.0000,  0.0000)
 133 H     10.778622    8.940139   19.631835    ( 0.0000,  0.0000,  0.0000)
 134 H     12.020279    8.900835   18.621873    ( 0.0000,  0.0000,  0.0000)
 135 H      8.618890    8.290292   19.688683    ( 0.0000,  0.0000,  0.0000)
 136 H      9.088206    9.340166   18.607555    ( 0.0000,  0.0000,  0.0000)
 137 H     12.298159    5.867297   20.176524    ( 0.0000,  0.0000,  0.0000)
 138 H     12.399318    7.610923   20.276325    ( 0.0000,  0.0000,  0.0000)
 139 O     15.255384    2.558720   19.585659    ( 0.0000,  0.0000,  0.0000)
 140 O     11.727758    4.818671   19.607412    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206335    0.223787   19.574727    ( 0.0000,  0.0000,  0.0000)
 142 O     12.842635    2.392864   20.653272    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220034    6.847733   19.586724    ( 0.0000,  0.0000,  0.0000)
 144 O     11.809510    8.916125   19.597449    ( 0.0000,  0.0000,  0.0000)
 145 O      9.254399    4.696422   19.565109    ( 0.0000,  0.0000,  0.0000)
 146 O     12.824731    6.743297   20.661414    ( 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  05:59:16  -4.16   +inf  -537.316058    3             
iter:   2  06:00:13  -4.55  -3.20  -537.310142    3             
iter:   3  06:01:10  -5.38  -3.31  -537.299662    2             
iter:   4  06:02:07  -5.53  -3.75  -537.298792    3             
iter:   5  06:03:05  -5.77  -3.94  -537.298619    3             
iter:   6  06:04:02  -6.28  -4.01  -537.298398    2             
iter:   7  06:04:59  -6.09  -4.21  -537.298307    2             
iter:   8  06:05:56  -7.01  -4.43  -537.298260    2             
iter:   9  06:06:53  -6.66  -4.45  -537.298208    2             
iter:  10  06:07:50  -7.30  -4.67  -537.298226    2             
iter:  11  06:08:47  -7.92  -4.79  -537.298217    2             

Converged after 11 iterations.

Dipole moment: (88.460116, -34.664783, -0.737784) |e|*Ang

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

Kinetic:       -1209.411080
Potential:     +906.269297
External:        +0.000000
XC:            -255.467274
Entropy (-ST):   -1.055249
Local:          +21.838465
--------------------------
Free energy:   -537.825841
Extrapolated:  -537.298217

Fermi level: -2.63733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77672    0.40061
  0   592     -2.68871    0.31285
  0   593     -2.64466    0.25916
  0   594     -2.59210    0.19440

  1   591     -2.76919    0.39448
  1   592     -2.71503    0.34251
  1   593     -2.69791    0.32350
  1   594     -2.63997    0.25330


No gap

Forces in eV/Ang:
  0 Cu   -0.00075    0.00020    0.03687
  1 Cu   -0.00491   -0.00034    0.04792
  2 Cu    0.00123   -0.00782    0.04097
  3 Cu    0.00699   -0.00126    0.02656
  4 Cu   -0.01710   -0.02365   -0.12318
  5 Cu   -0.00742    0.02965    0.03712
  6 Cu    0.02737   -0.00851   -0.02494
  7 Cu   -0.01050    0.00438   -0.07655
  8 Cu    0.00023   -0.00188   -0.00137
  9 Cu    0.00068    0.00119    0.00301
 10 Cu    0.00146   -0.00012    0.00071
 11 Cu    0.00020   -0.00089    0.00062
 12 Cu    0.00110    0.00066    0.00029
 13 Cu   -0.00091   -0.00099   -0.00210
 14 Cu   -0.00108    0.00288   -0.00122
 15 Cu   -0.00027    0.00068   -0.00092
 16 Cu   -0.00050    0.00506    0.04767
 17 Cu    0.00909    0.00037    0.03607
 18 Cu    0.00765    0.00141    0.03585
 19 Cu   -0.00492   -0.00351    0.03372
 20 Cu   -0.01588   -0.04153   -0.04954
 21 Cu   -0.00307    0.02172   -0.10627
 22 Cu   -0.00743   -0.00365   -0.04735
 23 Cu   -0.00076   -0.00029    0.00242
 24 Cu    0.00016    0.00157   -0.00225
 25 Cu    0.00180   -0.00087   -0.00207
 26 Cu    0.00175    0.00142   -0.00269
 27 Cu    0.00260    0.00086    0.00400
 28 Cu    0.00091    0.00159    0.00188
 29 Cu   -0.00093   -0.00111    0.00313
 30 Cu    0.00594    0.00225    0.04559
 31 Cu    0.00348   -0.00463    0.04935
 32 Cu    0.00791    0.01819   -0.09144
 33 Cu   -0.00431   -0.02116   -0.09509
 34 Cu   -0.00069    0.00072   -0.00279
 35 Cu    0.00046   -0.00050   -0.00141
 36 Cu   -0.00034    0.00378    0.00356
 37 Cu    0.00326   -0.00126    0.00077
 38 Cu   -0.00463    0.00797    0.03975
 39 Cu   -0.00347    0.00630    0.05175
 40 Cu   -0.01041   -0.00151   -0.11102
 41 Cu    0.00793   -0.00648   -0.08876
 42 Cu    0.00769    0.00638   -0.06976
 43 Cu   -0.00040    0.00028    0.00285
 44 Cu   -0.00047   -0.00002    0.00196
 45 Cu    0.00051   -0.00253    0.00203
 46 Cu   -0.00010   -0.00223   -0.00372
 47 Cu   -0.00163   -0.00158   -0.00041
 48 H     0.01092   -0.01036    0.00754
 49 H     0.00137    0.00025    0.00203
 50 H    -0.00036    0.00046    0.00607
 51 H     0.03084    0.00205   -0.01945
 52 H    -0.01096    0.00318   -0.00494
 53 H    -0.01782   -0.03916    0.00833
 54 H     0.00150   -0.00533    0.05747
 55 H    -0.00177   -0.01652    0.00431
 56 H    -0.00185    0.01849    0.00124
 57 H    -0.04080    0.07049    0.00961
 58 H    -0.00357   -0.00001    0.00571
 59 H     0.01410    0.00227   -0.00379
 60 H    -0.00917   -0.00540    0.00143
 61 H    -0.00433    0.00204    0.02065
 62 H     0.01865    0.02362    0.00079
 63 H     0.00987    0.00494    0.05820
 64 H     0.00834    0.01716    0.00953
 65 H    -0.01419    0.01714   -0.00351
 66 O    -0.00424    0.01147   -0.00406
 67 O    -0.01641   -0.00698    0.02493
 68 O    -0.03734   -0.03092   -0.06207
 69 O     0.00821    0.00772   -0.00382
 70 O    -0.01936   -0.00357   -0.00231
 71 O     0.01849   -0.00002   -0.02670
 72 O     0.01961    0.05759   -0.07611
 73 O     0.00572   -0.03499   -0.02192
 74 Cu   -0.00004    0.00005    0.03993
 75 Cu   -0.00510   -0.00304    0.04635
 76 Cu   -0.00066   -0.00434    0.03874
 77 Cu    0.00202   -0.00610    0.02317
 78 Cu   -0.04215   -0.00699   -0.09043
 79 Cu   -0.01329    0.03361    0.03033
 80 Cu    0.00361   -0.02397   -0.07702
 81 Cu   -0.01285    0.00276   -0.09069
 82 Cu    0.00075   -0.00075    0.00261
 83 Cu    0.00046   -0.00110    0.00057
 84 Cu   -0.00115   -0.00058    0.00512
 85 Cu   -0.00026   -0.00162    0.00004
 86 Cu   -0.00047   -0.00153    0.00259
 87 Cu    0.00164   -0.00142   -0.00140
 88 Cu    0.00041   -0.00055    0.00497
 89 Cu   -0.00102   -0.00228   -0.00001
 90 Cu   -0.00025    0.00458    0.04851
 91 Cu    0.01019   -0.00047    0.03838
 92 Cu    0.00546    0.00550    0.03711
 93 Cu   -0.00629   -0.00100    0.03151
 94 Cu   -0.01201   -0.04166   -0.05220
 95 Cu   -0.00111    0.02280   -0.10371
 96 Cu   -0.02000    0.00509   -0.09567
 97 Cu    0.00067   -0.00014   -0.00136
 98 Cu   -0.00031    0.00084    0.00445
 99 Cu    0.00046    0.00036   -0.00075
100 Cu   -0.00008   -0.00035    0.00085
101 Cu   -0.00155   -0.00181   -0.00833
102 Cu   -0.00441   -0.00221    0.00171
103 Cu   -0.00045    0.00362    0.00257
104 Cu   -0.00084    0.00113    0.04213
105 Cu    0.00095    0.00030    0.05158
106 Cu    0.00951    0.01508   -0.09434
107 Cu   -0.00249   -0.00497   -0.04570
108 Cu   -0.00125   -0.00057    0.00294
109 Cu   -0.00127    0.00163    0.00171
110 Cu    0.00094   -0.00062    0.00132
111 Cu   -0.00405    0.00013   -0.00004
112 Cu   -0.00351    0.00788    0.03953
113 Cu   -0.00243    0.00492    0.04977
114 Cu   -0.01114   -0.03086   -0.08081
115 Cu    0.00678   -0.00838   -0.09155
116 Cu   -0.00271   -0.00021   -0.03598
117 Cu   -0.00076   -0.00033   -0.00156
118 Cu   -0.00003    0.00232    0.00286
119 Cu    0.00126   -0.00170    0.00276
120 Cu    0.00120    0.00171    0.00184
121 Cu    0.00303    0.00160    0.00348
122 H     0.00814   -0.01135    0.00265
123 H    -0.00003    0.00177   -0.00181
124 H     0.00201    0.00940   -0.00524
125 H    -0.02579    0.00136    0.00897
126 H    -0.00943    0.02874    0.03204
127 H     0.01215    0.02423   -0.00065
128 H     0.00338    0.01170   -0.00830
129 H     0.00001    0.02965   -0.01345
130 H    -0.01005    0.00630    0.00045
131 H    -0.01198    0.01147   -0.03190
132 H     0.03456    0.00294   -0.01619
133 H    -0.06634    0.00327    0.01588
134 H    -0.00697    0.00137    0.03378
135 H    -0.00908   -0.01000    0.00644
136 H    -0.00309    0.00377   -0.01743
137 H     0.00776    0.01973    0.01749
138 H     0.00647   -0.01932    0.01082
139 O    -0.01628   -0.00022   -0.00472
140 O     0.05436   -0.02789   -0.05097
141 O     0.00104    0.00576    0.01044
142 O    -0.00065   -0.01703    0.01551
143 O     0.07096   -0.08306    0.03405
144 O     0.08596    0.00619   -0.04860
145 O    -0.02020   -0.02947   -0.00134
146 O    -0.06760    0.02311   -0.00897

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138187    1.486590   14.204513    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442509    3.693875   14.172100    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740819    1.485248   14.198157    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009422    3.699696   14.171751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277137    4.445682   16.312469    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992020    2.208677   16.321224    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694841    4.447492   16.243047    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430320    2.208469   16.270870    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727778    5.932203   14.184563    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013366    8.155022   14.180508    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291519    5.908891   14.197898    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579431    8.155736   14.169548    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574030    6.661314   16.236969    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287943    8.863111   16.268853    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000150    6.660968   16.278467    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301623    1.475195   14.192755    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588069    3.700503   14.204205    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163648    4.449363   16.229222    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580399    2.206978   16.381427    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157156    5.930845   14.173261    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440739    8.151350   14.171200    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716952    8.889080   16.248055    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432410    6.673442   16.277496    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145508    8.884775   16.244207    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318384    1.717560   19.820677    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245508    2.975935   17.215311    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812006    2.515246   20.010035    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054237    4.629261   19.729397    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203685    4.643861   18.640296    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713772    3.802400   19.692180    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387638    4.685407   18.559986    ( 0.0000,  0.0000,  0.0000)
  55 H      4.848867    1.617565   20.304860    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828181    3.196271   20.340214    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372606    5.987914   19.673292    ( 0.0000,  0.0000,  0.0000)
  58 H      7.474591    6.939271   18.615172    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752516    6.913987   20.053505    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069641    9.071486   19.677256    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246728    9.094652   18.621950    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811525    8.266074   19.723607    ( 0.0000,  0.0000,  0.0000)
  63 H      1.264133    9.235163   18.585052    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854316    6.058439   20.310911    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848569    7.649056   20.320058    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736752    2.560478   19.560108    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059706    4.656291   19.623451    ( 0.0000,  0.0000,  0.0000)
  68 O      1.322120    0.223038   19.577175    ( 0.0000,  0.0000,  0.0000)
  69 O      5.348066    2.406622   20.663346    ( 0.0000,  0.0000,  0.0000)
  70 O      7.700872    6.955303   19.583802    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078070    9.091469   19.602555    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304917    4.664690   19.556876    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363321    6.854550   20.652280    ( 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     8.847387    1.487725   14.206125    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147774    3.699513   14.190857    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450538    1.485339   14.194024    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721608    3.699506   14.169469    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996193    4.447415   16.316647    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705002    2.207778   16.314567    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422050    4.450580   16.237757    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145212    2.203960   16.267517    ( 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    11.442814    5.933655   14.184570    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725996    8.154925   14.179269    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006408    5.910064   14.199361    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290556    8.155391   14.172023    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291398    6.658421   16.253559    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002808    8.860860   16.274202    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720080    6.663191   16.284715    ( 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    14.011167    1.471250   14.189937    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290851    3.696380   14.181148    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881707    4.454658   16.303138    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290537    2.209175   16.360963    ( 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     8.871124    5.921773   14.190658    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152332    8.152286   14.168508    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434116    8.890009   16.248231    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153508    6.681487   16.270162    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856556    8.883719   16.241390    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219606    1.749431   19.875495    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959309    2.971249   17.206778    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334183    2.495692   20.036442    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629510    4.773781   19.631844    ( 0.0000,  0.0000,  0.0000)
 126 H     11.962051    4.808595   18.639539    ( 0.0000,  0.0000,  0.0000)
 127 H      8.658384    3.855424   19.657012    ( 0.0000,  0.0000,  0.0000)
 128 H     12.392678    1.582079   20.278568    ( 0.0000,  0.0000,  0.0000)
 129 H     12.330786    3.173127   20.313347    ( 0.0000,  0.0000,  0.0000)
 130 H      8.674765    5.508451   19.692586    ( 0.0000,  0.0000,  0.0000)
 131 H     15.006908    6.876199   18.610977    ( 0.0000,  0.0000,  0.0000)
 132 H     13.795727    6.745964   20.316564    ( 0.0000,  0.0000,  0.0000)
 133 H     10.778693    8.939336   19.631732    ( 0.0000,  0.0000,  0.0000)
 134 H     12.022737    8.901920   18.623344    ( 0.0000,  0.0000,  0.0000)
 135 H      8.620027    8.289859   19.689279    ( 0.0000,  0.0000,  0.0000)
 136 H      9.088051    9.340545   18.607510    ( 0.0000,  0.0000,  0.0000)
 137 H     12.299124    5.864125   20.177453    ( 0.0000,  0.0000,  0.0000)
 138 H     12.397913    7.607089   20.275159    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254532    2.558042   19.585353    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728368    4.813680   19.607947    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206919    0.223770   19.574777    ( 0.0000,  0.0000,  0.0000)
 142 O     12.843198    2.390788   20.654988    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220480    6.846872   19.588106    ( 0.0000,  0.0000,  0.0000)
 144 O     11.810477    8.915094   19.597957    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253822    4.695042   19.564966    ( 0.0000,  0.0000,  0.0000)
 146 O     12.823645    6.740546   20.661602    ( 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  06:10:23  -4.81   +inf  -537.304440    3             
iter:   2  06:11:20  -5.04  -3.46  -537.301660    3             
iter:   3  06:12:17  -5.92  -3.56  -537.298796    2             
iter:   4  06:13:14  -6.24  -4.09  -537.298685    3             
iter:   5  06:14:11  -6.50  -4.26  -537.298508    2             
iter:   6  06:15:08  -7.03  -4.33  -537.298500    2             
iter:   7  06:16:05  -7.02  -4.49  -537.298512    2             
iter:   8  06:17:02  -7.45  -4.75  -537.298532    2             

Converged after 8 iterations.

Dipole moment: (88.460968, -34.600367, -0.738097) |e|*Ang

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

Kinetic:       -1209.308363
Potential:     +906.168362
External:        +0.000000
XC:            -255.483898
Entropy (-ST):   -1.055220
Local:          +21.852978
--------------------------
Free energy:   -537.826141
Extrapolated:  -537.298532

Fermi level: -2.63728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77668    0.40062
  0   592     -2.68862    0.31281
  0   593     -2.64462    0.25918
  0   594     -2.59198    0.19433

  1   591     -2.76917    0.39450
  1   592     -2.71491    0.34244
  1   593     -2.69801    0.32366
  1   594     -2.63995    0.25334


No gap

Forces in eV/Ang:
  0 Cu   -0.00100    0.00003    0.03639
  1 Cu   -0.00475   -0.00004    0.04743
  2 Cu    0.00143   -0.00787    0.04060
  3 Cu    0.00676   -0.00110    0.02610
  4 Cu   -0.01778   -0.02278   -0.12082
  5 Cu   -0.00737    0.02958    0.03879
  6 Cu    0.02771   -0.00841   -0.02372
  7 Cu   -0.01047    0.00419   -0.07456
  8 Cu    0.00028   -0.00084   -0.00209
  9 Cu    0.00074    0.00041   -0.00086
 10 Cu    0.00220   -0.00072   -0.00070
 11 Cu    0.00130   -0.00042    0.00019
 12 Cu    0.00071    0.00056    0.00203
 13 Cu    0.00045   -0.00127    0.00102
 14 Cu    0.00057    0.00266    0.00322
 15 Cu   -0.00086   -0.00176    0.00455
 16 Cu   -0.00024    0.00506    0.04720
 17 Cu    0.00882   -0.00001    0.03596
 18 Cu    0.00751    0.00156    0.03585
 19 Cu   -0.00507   -0.00380    0.03353
 20 Cu   -0.01576   -0.04133   -0.04742
 21 Cu   -0.00377    0.02200   -0.10415
 22 Cu   -0.00703   -0.00350   -0.04607
 23 Cu    0.00072    0.00025    0.00045
 24 Cu    0.00110    0.00076   -0.00072
 25 Cu   -0.00001    0.00019   -0.00049
 26 Cu   -0.00061    0.00192   -0.00158
 27 Cu   -0.00187   -0.00004    0.00151
 28 Cu   -0.00063    0.00132    0.00030
 29 Cu   -0.00062   -0.00002    0.00269
 30 Cu    0.00615    0.00229    0.04541
 31 Cu    0.00382   -0.00433    0.04941
 32 Cu    0.00894    0.01823   -0.08954
 33 Cu   -0.00354   -0.02080   -0.09295
 34 Cu    0.00063   -0.00004   -0.00077
 35 Cu   -0.00034   -0.00164   -0.00016
 36 Cu   -0.00058    0.00243    0.00676
 37 Cu    0.00026   -0.00000    0.00060
 38 Cu   -0.00430    0.00795    0.03944
 39 Cu   -0.00352    0.00609    0.05179
 40 Cu   -0.00955   -0.00173   -0.10978
 41 Cu    0.00777   -0.00709   -0.08649
 42 Cu    0.00824    0.00623   -0.06756
 43 Cu    0.00040   -0.00030    0.00103
 44 Cu    0.00081   -0.00014    0.00053
 45 Cu   -0.00071   -0.00194    0.00309
 46 Cu   -0.00056    0.00110    0.00057
 47 Cu   -0.00087   -0.00172    0.00236
 48 H     0.00506   -0.00421    0.00397
 49 H     0.00098    0.00001    0.00105
 50 H    -0.00316   -0.00136    0.00597
 51 H     0.01845    0.00036   -0.01350
 52 H    -0.00717    0.00183   -0.00804
 53 H    -0.00709   -0.02125    0.00364
 54 H     0.00366   -0.00505    0.02641
 55 H     0.00084   -0.00605    0.00304
 56 H    -0.00030    0.00918    0.00247
 57 H    -0.01301    0.02647    0.01082
 58 H     0.00012    0.00077    0.00013
 59 H     0.00851    0.00056   -0.00222
 60 H    -0.00666   -0.00321    0.00090
 61 H    -0.00152   -0.00122    0.01023
 62 H     0.01058    0.01180    0.00274
 63 H     0.00807    0.00518    0.02028
 64 H     0.00581    0.01205    0.00562
 65 H    -0.00594    0.00721   -0.00121
 66 O    -0.00130    0.00484   -0.00384
 67 O    -0.01009   -0.00456    0.02086
 68 O    -0.02055   -0.01442   -0.01732
 69 O     0.00160    0.00395   -0.00075
 70 O    -0.01084   -0.00063    0.00187
 71 O     0.01187   -0.00018   -0.01626
 72 O     0.01123    0.02020   -0.03315
 73 O    -0.00285   -0.01493   -0.00983
 74 Cu   -0.00033    0.00066    0.04176
 75 Cu   -0.00500   -0.00305    0.04705
 76 Cu   -0.00107   -0.00388    0.03971
 77 Cu    0.00132   -0.00591    0.02408
 78 Cu   -0.04312   -0.00851   -0.08862
 79 Cu   -0.01316    0.03285    0.03305
 80 Cu    0.00380   -0.02497   -0.07547
 81 Cu   -0.01397    0.00183   -0.08772
 82 Cu   -0.00068   -0.00018    0.00110
 83 Cu   -0.00031   -0.00097    0.00035
 84 Cu   -0.00168    0.00003    0.00160
 85 Cu   -0.00114   -0.00078    0.00039
 86 Cu    0.00047   -0.00067    0.00175
 87 Cu    0.00173   -0.00041   -0.00026
 88 Cu    0.00025    0.00067    0.00237
 89 Cu   -0.00156    0.00076   -0.00105
 90 Cu    0.00043    0.00415    0.04811
 91 Cu    0.01112   -0.00051    0.03826
 92 Cu    0.00490    0.00505    0.03737
 93 Cu   -0.00606   -0.00089    0.03223
 94 Cu   -0.01314   -0.04053   -0.04976
 95 Cu   -0.00206    0.02325   -0.10150
 96 Cu   -0.01891    0.00500   -0.09427
 97 Cu   -0.00026   -0.00016   -0.00266
 98 Cu   -0.00117    0.00083    0.00027
 99 Cu   -0.00022    0.00025   -0.00061
100 Cu   -0.00010   -0.00034    0.00003
101 Cu    0.00065    0.00045   -0.00248
102 Cu    0.00120   -0.00169    0.00128
103 Cu    0.00106    0.00016    0.00224
104 Cu   -0.00032    0.00157    0.04268
105 Cu    0.00128    0.00031    0.05113
106 Cu    0.00932    0.01530   -0.09291
107 Cu   -0.00203   -0.00582   -0.04445
108 Cu   -0.00123    0.00030    0.00078
109 Cu   -0.00041    0.00041    0.00053
110 Cu   -0.00110   -0.00142    0.00066
111 Cu   -0.00109   -0.00140    0.00336
112 Cu   -0.00409    0.00743    0.03951
113 Cu   -0.00310    0.00477    0.05075
114 Cu   -0.00982   -0.02996   -0.07787
115 Cu    0.00605   -0.00723   -0.08750
116 Cu   -0.00274    0.00019   -0.03348
117 Cu   -0.00122   -0.00019   -0.00215
118 Cu   -0.00053    0.00197   -0.00180
119 Cu    0.00199   -0.00012    0.00189
120 Cu    0.00053   -0.00129    0.00111
121 Cu   -0.00190    0.00209    0.00199
122 H     0.00506   -0.00738    0.00298
123 H     0.00061    0.00038   -0.00144
124 H    -0.00626    0.00532    0.00041
125 H    -0.01434    0.00043    0.00702
126 H    -0.00084    0.00857    0.01074
127 H     0.00201    0.00868    0.00056
128 H     0.00581    0.00933   -0.00032
129 H     0.00176    0.01730   -0.00673
130 H    -0.00803    0.00490    0.00112
131 H    -0.00812    0.00864   -0.01190
132 H     0.01276    0.00015   -0.00527
133 H    -0.04144    0.00222    0.01180
134 H     0.00135    0.00460    0.01294
135 H    -0.00549   -0.00786    0.00463
136 H    -0.00250    0.00188   -0.00707
137 H    -0.00094    0.00960    0.01314
138 H     0.00052   -0.01735    0.00762
139 O     0.00657   -0.00015   -0.00457
140 O     0.01548    0.00810   -0.02484
141 O     0.00031    0.00737    0.00152
142 O    -0.00473   -0.01712   -0.00228
143 O     0.01927   -0.02025    0.01171
144 O     0.04599    0.00534   -0.01844
145 O    -0.00013   -0.01046   -0.00253
146 O    -0.02639    0.02386   -0.01889

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H     H      H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138196    1.486618   14.204142    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442590    3.693895   14.171634    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741037    1.485127   14.197895    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009480    3.699608   14.171618    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277083    4.445616   16.312667    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992190    2.208635   16.321364    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694985    4.447639   16.243341    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430347    2.208296   16.271215    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727791    5.932204   14.184479    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013299    8.155015   14.180480    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291221    5.908861   14.197816    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579053    8.155945   14.169383    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573658    6.661240   16.237069    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287745    8.863256   16.268807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000064    6.660935   16.278638    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301576    1.475169   14.192682    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587800    3.700326   14.204022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163452    4.449578   16.229722    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580151    2.207065   16.381272    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157210    5.930819   14.173143    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440867    8.151327   14.171058    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716914    8.889053   16.248318    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432269    6.673664   16.277556    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145381    8.884626   16.244373    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318067    1.717811   19.820969    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245451    2.975904   17.215404    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812923    2.515686   20.010337    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054330    4.630147   19.728291    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203030    4.645796   18.640024    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713813    3.802254   19.692614    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387749    4.684935   18.559548    ( 0.0000,  0.0000,  0.0000)
  55 H      4.849917    1.618483   20.306205    ( 0.0000,  0.0000,  0.0000)
  56 H      4.829117    3.196661   20.340006    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373008    5.989822   19.672719    ( 0.0000,  0.0000,  0.0000)
  58 H      7.473296    6.938361   18.615184    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752613    6.913971   20.054496    ( 0.0000,  0.0000,  0.0000)
  60 H      3.068749    9.072194   19.677538    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246743    9.097083   18.623029    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811504    8.265742   19.722014    ( 0.0000,  0.0000,  0.0000)
  63 H      1.264578    9.237073   18.585537    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854458    6.058720   20.309945    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848980    7.649343   20.319310    ( 0.0000,  0.0000,  0.0000)
  66 O      7.737676    2.560437   19.560124    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059149    4.656024   19.623622    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321085    0.223341   19.576637    ( 0.0000,  0.0000,  0.0000)
  69 O      5.349003    2.408624   20.663590    ( 0.0000,  0.0000,  0.0000)
  70 O      7.700128    6.955643   19.584545    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077826    9.091217   19.602770    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305401    4.665299   19.556072    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363656    6.855971   20.651492    ( 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     8.847137    1.487831   14.205977    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147588    3.699478   14.190601    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450437    1.485530   14.193868    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721624    3.699583   14.169428    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996078    4.447549   16.316936    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704944    2.207754   16.314813    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422059    4.450803   16.237721    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144934    2.204146   16.267305    ( 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    11.442718    5.933662   14.184125    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725977    8.155057   14.178919    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006490    5.910064   14.199271    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290583    8.155351   14.171922    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291302    6.658532   16.253396    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002892    8.860611   16.274087    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720139    6.663144   16.284485    ( 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    14.011095    1.471416   14.189759    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290842    3.696455   14.180949    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881428    4.454615   16.303033    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290327    2.209107   16.361184    ( 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     8.870824    5.921763   14.190289    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152130    8.152508   14.168021    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434257    8.889885   16.248259    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153577    6.681353   16.270261    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856168    8.883838   16.241467    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220409    1.749462   19.874351    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959388    2.971011   17.206724    ( 0.0000,  0.0000,  0.0000)
 124 H     14.333530    2.497033   20.036141    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629157    4.779774   19.632200    ( 0.0000,  0.0000,  0.0000)
 126 H     11.960936    4.821286   18.638475    ( 0.0000,  0.0000,  0.0000)
 127 H      8.659813    3.855783   19.657230    ( 0.0000,  0.0000,  0.0000)
 128 H     12.391939    1.584950   20.275942    ( 0.0000,  0.0000,  0.0000)
 129 H     12.330906    3.175762   20.311497    ( 0.0000,  0.0000,  0.0000)
 130 H      8.673829    5.508613   19.692287    ( 0.0000,  0.0000,  0.0000)
 131 H     15.006742    6.876345   18.609375    ( 0.0000,  0.0000,  0.0000)
 132 H     13.798528    6.749400   20.317912    ( 0.0000,  0.0000,  0.0000)
 133 H     10.777376    8.939546   19.632630    ( 0.0000,  0.0000,  0.0000)
 134 H     12.021354    8.898548   18.622994    ( 0.0000,  0.0000,  0.0000)
 135 H      8.619506    8.289781   19.688636    ( 0.0000,  0.0000,  0.0000)
 136 H      9.088854    9.339977   18.606142    ( 0.0000,  0.0000,  0.0000)
 137 H     12.299163    5.869327   20.178673    ( 0.0000,  0.0000,  0.0000)
 138 H     12.400246    7.611014   20.278203    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254636    2.558902   19.585669    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728449    4.821885   19.605805    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206978    0.223987   19.574861    ( 0.0000,  0.0000,  0.0000)
 142 O     12.841051    2.393098   20.652428    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221476    6.846630   19.587389    ( 0.0000,  0.0000,  0.0000)
 144 O     11.811014    8.916433   19.596412    ( 0.0000,  0.0000,  0.0000)
 145 O      9.254088    4.696682   19.564814    ( 0.0000,  0.0000,  0.0000)
 146 O     12.825247    6.745383   20.662503    ( 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  06:18:38  -4.63   +inf  -537.300825    3             
iter:   2  06:19:35  -5.78  -3.78  -537.299685    3             
iter:   3  06:20:32  -6.24  -3.83  -537.299469    2             
iter:   4  06:21:29  -5.72  -3.96  -537.299091    3             
iter:   5  06:22:26  -6.25  -4.03  -537.298858    2             
iter:   6  06:23:23  -6.47  -4.21  -537.298658    2             
iter:   7  06:24:20  -6.63  -4.31  -537.298659    2             
iter:   8  06:25:17  -6.68  -4.47  -537.298742    2             
iter:   9  06:26:14  -6.92  -4.59  -537.298661    2             
iter:  10  06:27:11  -7.84  -4.78  -537.298677    2             

Converged after 10 iterations.

Dipole moment: (88.461747, -34.606113, -0.736530) |e|*Ang

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

Kinetic:       -1209.184287
Potential:     +906.101645
External:        +0.000000
XC:            -255.533931
Entropy (-ST):   -1.055208
Local:          +21.845500
--------------------------
Free energy:   -537.826281
Extrapolated:  -537.298677

Fermi level: -2.63610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77544    0.40056
  0   592     -2.68753    0.31291
  0   593     -2.64332    0.25902
  0   594     -2.59083    0.19436

  1   591     -2.76804    0.39454
  1   592     -2.71374    0.34245
  1   593     -2.69683    0.32366
  1   594     -2.63875    0.25331


No gap

Forces in eV/Ang:
  0 Cu   -0.00110    0.00020    0.03886
  1 Cu   -0.00532   -0.00014    0.04988
  2 Cu    0.00133   -0.00763    0.04291
  3 Cu    0.00676   -0.00107    0.02855
  4 Cu   -0.01739   -0.02359   -0.12191
  5 Cu   -0.00742    0.02952    0.03800
  6 Cu    0.02719   -0.00864   -0.02396
  7 Cu   -0.01066    0.00420   -0.07528
  8 Cu    0.00045   -0.00109    0.00082
  9 Cu    0.00028    0.00040    0.00549
 10 Cu    0.00055    0.00026    0.00184
 11 Cu    0.00020   -0.00054    0.00185
 12 Cu    0.00150    0.00155    0.00100
 13 Cu   -0.00168   -0.00087   -0.00159
 14 Cu   -0.00153    0.00154   -0.00023
 15 Cu   -0.00086    0.00064   -0.00068
 16 Cu   -0.00072    0.00520    0.04952
 17 Cu    0.00913    0.00042    0.03820
 18 Cu    0.00724    0.00147    0.03787
 19 Cu   -0.00525   -0.00366    0.03574
 20 Cu   -0.01591   -0.04146   -0.04843
 21 Cu   -0.00344    0.02167   -0.10487
 22 Cu   -0.00756   -0.00356   -0.04630
 23 Cu   -0.00033   -0.00052    0.00230
 24 Cu    0.00021    0.00103   -0.00065
 25 Cu    0.00221   -0.00051   -0.00007
 26 Cu    0.00229   -0.00006   -0.00007
 27 Cu    0.00339    0.00057    0.00405
 28 Cu    0.00020    0.00053    0.00180
 29 Cu   -0.00125   -0.00003    0.00312
 30 Cu    0.00601    0.00218    0.04766
 31 Cu    0.00370   -0.00468    0.05138
 32 Cu    0.00826    0.01824   -0.09043
 33 Cu   -0.00412   -0.02110   -0.09426
 34 Cu   -0.00042    0.00083   -0.00118
 35 Cu    0.00063    0.00033    0.00062
 36 Cu   -0.00065    0.00161    0.00166
 37 Cu    0.00346   -0.00024    0.00189
 38 Cu   -0.00424    0.00783    0.04168
 39 Cu   -0.00347    0.00614    0.05372
 40 Cu   -0.00999   -0.00144   -0.10972
 41 Cu    0.00770   -0.00661   -0.08727
 42 Cu    0.00780    0.00653   -0.06865
 43 Cu   -0.00015   -0.00071    0.00298
 44 Cu   -0.00028    0.00045    0.00145
 45 Cu   -0.00041   -0.00202    0.00242
 46 Cu   -0.00004   -0.00139   -0.00055
 47 Cu   -0.00180   -0.00098    0.00070
 48 H    -0.00155    0.00662    0.00290
 49 H     0.00110    0.00015    0.00182
 50 H     0.00324   -0.00024    0.00480
 51 H    -0.01471   -0.00010   -0.00392
 52 H    -0.00492    0.00342    0.00682
 53 H     0.00697    0.00105   -0.00265
 54 H     0.00267   -0.00455    0.01093
 55 H     0.00989    0.00921    0.01230
 56 H    -0.02316    0.04535   -0.01266
 57 H     0.01809   -0.02274    0.00892
 58 H     0.00317    0.00116    0.03511
 59 H    -0.00902    0.00436    0.00288
 60 H     0.01631   -0.00370   -0.00103
 61 H     0.00182    0.00290   -0.01930
 62 H     0.00782    0.00882   -0.00223
 63 H     0.00226    0.00847   -0.01422
 64 H     0.02506    0.04302    0.02218
 65 H    -0.02407    0.03670   -0.01205
 66 O    -0.01399    0.02955   -0.00913
 67 O     0.02825    0.00206   -0.00382
 68 O    -0.00591   -0.01408    0.02556
 69 O     0.01277   -0.05329    0.00475
 70 O     0.00940    0.00033   -0.04902
 71 O    -0.01959    0.00554    0.02168
 72 O    -0.00699   -0.00762   -0.01101
 73 O    -0.01297   -0.08861   -0.00613
 74 Cu   -0.00021    0.00023    0.04225
 75 Cu   -0.00501   -0.00330    0.04846
 76 Cu   -0.00051   -0.00424    0.04101
 77 Cu    0.00192   -0.00631    0.02535
 78 Cu   -0.04225   -0.00775   -0.08899
 79 Cu   -0.01334    0.03364    0.03144
 80 Cu    0.00374   -0.02441   -0.07553
 81 Cu   -0.01314    0.00267   -0.08888
 82 Cu    0.00099   -0.00091    0.00310
 83 Cu    0.00031   -0.00012    0.00321
 84 Cu   -0.00092   -0.00081    0.00623
 85 Cu   -0.00058   -0.00106    0.00255
 86 Cu   -0.00132    0.00080    0.00283
 87 Cu   -0.00096   -0.00103   -0.00084
 88 Cu    0.00037   -0.00201    0.00294
 89 Cu    0.00140   -0.00054    0.00273
 90 Cu    0.00018    0.00437    0.05052
 91 Cu    0.01070   -0.00042    0.04040
 92 Cu    0.00531    0.00536    0.03916
 93 Cu   -0.00637   -0.00083    0.03366
 94 Cu   -0.01214   -0.04103   -0.05063
 95 Cu   -0.00106    0.02263   -0.10222
 96 Cu   -0.01939    0.00510   -0.09453
 97 Cu   -0.00024   -0.00024    0.00280
 98 Cu   -0.00085    0.00092    0.00522
 99 Cu   -0.00037   -0.00032    0.00005
100 Cu   -0.00028    0.00036    0.00027
101 Cu   -0.00305   -0.00139   -0.00015
102 Cu   -0.00357   -0.00176    0.00470
103 Cu    0.00010    0.00274    0.00227
104 Cu   -0.00066    0.00144    0.04431
105 Cu    0.00138    0.00021    0.05357
106 Cu    0.00947    0.01509   -0.09327
107 Cu   -0.00235   -0.00539   -0.04470
108 Cu   -0.00105   -0.00053    0.00363
109 Cu   -0.00054    0.00082    0.00348
110 Cu    0.00254    0.00012    0.00195
111 Cu   -0.00186   -0.00109    0.00057
112 Cu   -0.00356    0.00788    0.04154
113 Cu   -0.00255    0.00517    0.05194
114 Cu   -0.01095   -0.03033   -0.07954
115 Cu    0.00647   -0.00777   -0.08995
116 Cu   -0.00294   -0.00019   -0.03493
117 Cu   -0.00043    0.00018    0.00191
118 Cu   -0.00034    0.00114    0.00585
119 Cu    0.00055   -0.00162    0.00121
120 Cu    0.00152    0.00137    0.00032
121 Cu    0.00422   -0.00017    0.00473
122 H     0.01404   -0.02420    0.00814
123 H    -0.00028    0.00162   -0.00089
124 H     0.00527    0.00792   -0.00545
125 H    -0.00296    0.00137   -0.00292
126 H     0.00579    0.02946   -0.04502
127 H     0.01032    0.01975   -0.00129
128 H    -0.01970   -0.01545   -0.02741
129 H    -0.02519    0.05319   -0.03043
130 H    -0.02001    0.02297    0.00382
131 H     0.00464    0.00293    0.02658
132 H    -0.01652    0.00616    0.00021
133 H     0.01227    0.00564    0.00164
134 H     0.00613    0.00074   -0.04611
135 H    -0.00105    0.00148    0.00497
136 H     0.00551   -0.00775    0.03312
137 H     0.00561    0.01836    0.00775
138 H    -0.01130    0.02833   -0.01256
139 O    -0.00348   -0.01386    0.00457
140 O     0.00569   -0.03818    0.05118
141 O    -0.01199   -0.00075   -0.04427
142 O     0.05731   -0.01083    0.05438
143 O    -0.03612    0.03660   -0.03071
144 O    -0.02952    0.00786    0.04950
145 O     0.00365   -0.04649   -0.00149
146 O     0.02464   -0.03693    0.00088

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H     H      H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138192    1.486605   14.204312    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442553    3.693886   14.171847    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740937    1.485182   14.198015    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009454    3.699648   14.171679    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277108    4.445646   16.312577    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992112    2.208654   16.321300    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694919    4.447572   16.243206    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430335    2.208375   16.271057    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727785    5.932203   14.184518    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013329    8.155018   14.180493    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291358    5.908875   14.197854    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579226    8.155849   14.169458    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573828    6.661274   16.237023    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287836    8.863190   16.268828    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000104    6.660950   16.278560    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301598    1.475181   14.192715    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587923    3.700407   14.204106    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163542    4.449480   16.229493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580264    2.207025   16.381343    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157185    5.930831   14.173197    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440809    8.151338   14.171123    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716931    8.889065   16.248197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432333    6.673562   16.277528    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145439    8.884694   16.244297    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318212    1.717696   19.820835    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245477    2.975919   17.215362    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812504    2.515485   20.010199    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054288    4.629742   19.728797    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203330    4.644911   18.640149    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713794    3.802321   19.692415    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387698    4.685151   18.559748    ( 0.0000,  0.0000,  0.0000)
  55 H      4.849436    1.618063   20.305590    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828689    3.196482   20.340101    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372824    5.988949   19.672981    ( 0.0000,  0.0000,  0.0000)
  58 H      7.473889    6.938777   18.615179    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752569    6.913978   20.054043    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069157    9.071870   19.677409    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246736    9.095971   18.622535    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811514    8.265894   19.722743    ( 0.0000,  0.0000,  0.0000)
  63 H      1.264374    9.236199   18.585315    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854393    6.058591   20.310387    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848792    7.649212   20.319653    ( 0.0000,  0.0000,  0.0000)
  66 O      7.737254    2.560456   19.560117    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059404    4.656146   19.623544    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321559    0.223202   19.576883    ( 0.0000,  0.0000,  0.0000)
  69 O      5.348574    2.407708   20.663478    ( 0.0000,  0.0000,  0.0000)
  70 O      7.700468    6.955488   19.584205    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077937    9.091332   19.602672    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305180    4.665020   19.556440    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363502    6.855321   20.651853    ( 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     8.847252    1.487782   14.206045    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147673    3.699494   14.190718    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450483    1.485442   14.193939    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721617    3.699548   14.169447    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996131    4.447488   16.316804    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704971    2.207765   16.314701    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422055    4.450701   16.237737    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145061    2.204061   16.267402    ( 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    11.442762    5.933659   14.184329    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725986    8.154996   14.179079    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006453    5.910064   14.199312    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290571    8.155369   14.171968    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291346    6.658481   16.253471    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002853    8.860725   16.274139    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720112    6.663165   16.284590    ( 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    14.011128    1.471340   14.189841    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290846    3.696421   14.181040    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881556    4.454634   16.303081    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290423    2.209138   16.361083    ( 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     8.870961    5.921767   14.190458    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152222    8.152406   14.168244    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434193    8.889942   16.248246    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153545    6.681414   16.270216    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856346    8.883783   16.241432    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220042    1.749448   19.874874    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959352    2.971120   17.206748    ( 0.0000,  0.0000,  0.0000)
 124 H     14.333829    2.496419   20.036278    ( 0.0000,  0.0000,  0.0000)
 125 H     10.629319    4.777032   19.632037    ( 0.0000,  0.0000,  0.0000)
 126 H     11.961446    4.815480   18.638962    ( 0.0000,  0.0000,  0.0000)
 127 H      8.659159    3.855619   19.657130    ( 0.0000,  0.0000,  0.0000)
 128 H     12.392277    1.583636   20.277143    ( 0.0000,  0.0000,  0.0000)
 129 H     12.330851    3.174556   20.312343    ( 0.0000,  0.0000,  0.0000)
 130 H      8.674257    5.508539   19.692424    ( 0.0000,  0.0000,  0.0000)
 131 H     15.006818    6.876278   18.610108    ( 0.0000,  0.0000,  0.0000)
 132 H     13.797247    6.747828   20.317296    ( 0.0000,  0.0000,  0.0000)
 133 H     10.777978    8.939450   19.632219    ( 0.0000,  0.0000,  0.0000)
 134 H     12.021987    8.900091   18.623154    ( 0.0000,  0.0000,  0.0000)
 135 H      8.619745    8.289817   19.688930    ( 0.0000,  0.0000,  0.0000)
 136 H      9.088487    9.340237   18.606768    ( 0.0000,  0.0000,  0.0000)
 137 H     12.299145    5.866947   20.178115    ( 0.0000,  0.0000,  0.0000)
 138 H     12.399178    7.609218   20.276810    ( 0.0000,  0.0000,  0.0000)
 139 O     15.254588    2.558508   19.585525    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728412    4.818131   19.606785    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206951    0.223888   19.574823    ( 0.0000,  0.0000,  0.0000)
 142 O     12.842033    2.392041   20.653599    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221020    6.846741   19.587717    ( 0.0000,  0.0000,  0.0000)
 144 O     11.810769    8.915820   19.597119    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253967    4.695932   19.564883    ( 0.0000,  0.0000,  0.0000)
 146 O     12.824514    6.743170   20.662091    ( 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  06:28:47  -5.11   +inf  -537.302025    3             
iter:   2  06:29:44  -5.20  -3.57  -537.301481    2             
iter:   3  06:30:41  -6.07  -3.66  -537.298841    2             
iter:   4  06:31:38  -5.88  -4.25  -537.298977    3             
iter:   5  06:32:35  -7.15  -4.38  -537.298887    2             
iter:   6  06:33:32  -6.59  -4.40  -537.298771    2             
iter:   7  06:34:29  -7.54  -4.65  -537.298772    2             

Converged after 7 iterations.

Dipole moment: (88.460708, -34.604747, -0.735234) |e|*Ang

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

Kinetic:       -1208.899457
Potential:     +905.827555
External:        +0.000000
XC:            -255.543300
Entropy (-ST):   -1.055284
Local:          +21.844073
--------------------------
Free energy:   -537.826414
Extrapolated:  -537.298772

Fermi level: -2.63649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77579    0.40054
  0   592     -2.68791    0.31290
  0   593     -2.64377    0.25910
  0   594     -2.59120    0.19434

  1   591     -2.76834    0.39447
  1   592     -2.71412    0.34244
  1   593     -2.69719    0.32363
  1   594     -2.63917    0.25336


No gap

Forces in eV/Ang:
  0 Cu   -0.00043    0.00037    0.03561
  1 Cu   -0.00424   -0.00055    0.04666
  2 Cu    0.00118   -0.00791    0.03984
  3 Cu    0.00713   -0.00160    0.02529
  4 Cu   -0.01677   -0.02337   -0.12156
  5 Cu   -0.00699    0.02926    0.03804
  6 Cu    0.02726   -0.00885   -0.02467
  7 Cu   -0.01017    0.00433   -0.07555
  8 Cu    0.00019   -0.00114   -0.00247
  9 Cu    0.00092    0.00107    0.00037
 10 Cu    0.00237   -0.00007   -0.00119
 11 Cu    0.00101   -0.00045   -0.00034
 12 Cu    0.00172   -0.00013   -0.00153
 13 Cu    0.00186   -0.00077   -0.00316
 14 Cu   -0.00008    0.00274   -0.00298
 15 Cu   -0.00052   -0.00048   -0.00167
 16 Cu    0.00002    0.00461    0.04628
 17 Cu    0.00871    0.00004    0.03450
 18 Cu    0.00807    0.00128    0.03509
 19 Cu   -0.00465   -0.00328    0.03264
 20 Cu   -0.01654   -0.04108   -0.04841
 21 Cu   -0.00348    0.02168   -0.10461
 22 Cu   -0.00795   -0.00409   -0.04721
 23 Cu    0.00043   -0.00011   -0.00016
 24 Cu    0.00108    0.00085   -0.00221
 25 Cu    0.00034   -0.00035   -0.00103
 26 Cu   -0.00032    0.00141   -0.00152
 27 Cu    0.00004    0.00020   -0.00164
 28 Cu    0.00063    0.00121   -0.00284
 29 Cu    0.00045   -0.00037   -0.00084
 30 Cu    0.00585    0.00270    0.04433
 31 Cu    0.00334   -0.00438    0.04828
 32 Cu    0.00754    0.01880   -0.09085
 33 Cu   -0.00416   -0.02072   -0.09382
 34 Cu    0.00007    0.00042   -0.00208
 35 Cu   -0.00086   -0.00117   -0.00042
 36 Cu   -0.00070    0.00292    0.00021
 37 Cu    0.00097    0.00018   -0.00167
 38 Cu   -0.00509    0.00803    0.03888
 39 Cu   -0.00360    0.00661    0.05116
 40 Cu   -0.01029   -0.00175   -0.11000
 41 Cu    0.00803   -0.00661   -0.08709
 42 Cu    0.00795    0.00671   -0.06781
 43 Cu   -0.00042   -0.00004    0.00041
 44 Cu    0.00015   -0.00051   -0.00070
 45 Cu    0.00075   -0.00190   -0.00089
 46 Cu   -0.00044   -0.00093   -0.00338
 47 Cu   -0.00133   -0.00141   -0.00119
 48 H     0.00157    0.00104    0.00361
 49 H     0.00130   -0.00001    0.00121
 50 H    -0.00050   -0.00069    0.00538
 51 H     0.00016   -0.00004   -0.00622
 52 H    -0.00469    0.00014    0.00044
 53 H    -0.00001   -0.00873    0.00075
 54 H     0.00263   -0.00305    0.01807
 55 H     0.00462    0.00158    0.00697
 56 H    -0.01352    0.02696   -0.00472
 57 H     0.00343   -0.00148    0.01004
 58 H     0.00148    0.00147    0.01921
 59 H    -0.00161    0.00245    0.00032
 60 H     0.00611   -0.00409   -0.00035
 61 H     0.00014   -0.00161   -0.00581
 62 H     0.00881    0.01025    0.00091
 63 H     0.00350    0.00420    0.00224
 64 H     0.01593    0.02782    0.01668
 65 H    -0.01554    0.02250   -0.00494
 66 O    -0.00790    0.01752   -0.00583
 67 O     0.00769    0.00123    0.00788
 68 O    -0.01292   -0.01403    0.00322
 69 O     0.00866   -0.02402    0.00209
 70 O    -0.00166   -0.00183   -0.02117
 71 O    -0.00183    0.00275    0.00197
 72 O     0.00268    0.00919   -0.02143
 73 O    -0.00492   -0.05114   -0.01290
 74 Cu    0.00018    0.00038    0.03992
 75 Cu   -0.00490   -0.00274    0.04575
 76 Cu   -0.00139   -0.00383    0.03783
 77 Cu    0.00149   -0.00558    0.02246
 78 Cu   -0.04213   -0.00764   -0.09000
 79 Cu   -0.01311    0.03357    0.03151
 80 Cu    0.00353   -0.02410   -0.07626
 81 Cu   -0.01307    0.00197   -0.08903
 82 Cu   -0.00090   -0.00038    0.00162
 83 Cu    0.00022   -0.00047    0.00091
 84 Cu   -0.00100   -0.00039    0.00280
 85 Cu   -0.00045   -0.00019    0.00020
 86 Cu   -0.00123   -0.00105    0.00048
 87 Cu    0.00084   -0.00024   -0.00146
 88 Cu    0.00050    0.00089    0.00349
 89 Cu   -0.00079   -0.00004   -0.00259
 90 Cu   -0.00028    0.00449    0.04746
 91 Cu    0.01017   -0.00048    0.03779
 92 Cu    0.00542    0.00527    0.03585
 93 Cu   -0.00580   -0.00130    0.03104
 94 Cu   -0.01264   -0.04135   -0.05038
 95 Cu   -0.00085    0.02323   -0.10251
 96 Cu   -0.01994    0.00557   -0.09438
 97 Cu    0.00101    0.00003   -0.00155
 98 Cu   -0.00041   -0.00001    0.00131
 99 Cu   -0.00021    0.00033   -0.00163
100 Cu   -0.00049   -0.00102   -0.00140
101 Cu   -0.00102   -0.00134   -0.00685
102 Cu   -0.00240   -0.00161   -0.00054
103 Cu   -0.00076    0.00011    0.00274
104 Cu   -0.00051    0.00124    0.04156
105 Cu    0.00062    0.00024    0.05033
106 Cu    0.00900    0.01470   -0.09376
107 Cu   -0.00283   -0.00555   -0.04589
108 Cu   -0.00134   -0.00028    0.00063
109 Cu   -0.00093    0.00168    0.00037
110 Cu    0.00006   -0.00089   -0.00047
111 Cu   -0.00344   -0.00017   -0.00002
112 Cu   -0.00394    0.00733    0.03790
113 Cu   -0.00264    0.00441    0.04873
114 Cu   -0.01071   -0.03016   -0.07964
115 Cu    0.00749   -0.00792   -0.08944
116 Cu   -0.00220   -0.00026   -0.03543
117 Cu   -0.00127    0.00002   -0.00087
118 Cu   -0.00006    0.00157    0.00106
119 Cu    0.00128   -0.00079   -0.00052
120 Cu    0.00114   -0.00055    0.00015
121 Cu    0.00012    0.00157   -0.00268
122 H     0.00879   -0.01588    0.00767
123 H    -0.00012    0.00097   -0.00080
124 H     0.00087    0.00537   -0.00235
125 H    -0.00858   -0.00128    0.00120
126 H     0.00299    0.00781   -0.01740
127 H     0.00562    0.01414   -0.00026
128 H    -0.00674   -0.00450   -0.01251
129 H    -0.01243    0.03182   -0.01715
130 H    -0.01323    0.01487    0.00363
131 H     0.00079    0.00467    0.01055
132 H    -0.00560    0.00091   -0.00342
133 H    -0.01256    0.00366    0.00624
134 H     0.00522    0.00673   -0.01911
135 H    -0.00307   -0.00317    0.00680
136 H     0.00089   -0.00179    0.01544
137 H    -0.00033    0.00984    0.00722
138 H    -0.00777    0.00488   -0.00678
139 O     0.00031   -0.00733   -0.00035
140 O     0.00844   -0.00100    0.01202
141 O    -0.00685    0.00349   -0.01906
142 O     0.02831   -0.01494    0.02209
143 O    -0.00471    0.00753   -0.00545
144 O     0.01016    0.00321    0.01838
145 O    -0.00013   -0.02750   -0.00142
146 O    -0.00299   -0.00437   -0.00644

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H     H      H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138288    1.486481   14.203828    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442788    3.693948   14.171469    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741396    1.485083   14.197693    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009601    3.699519   14.171497    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277226    4.445488   16.312679    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992495    2.208590   16.321066    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695121    4.447897   16.242980    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430456    2.208061   16.270976    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727844    5.932181   14.184336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013359    8.155053   14.180189    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291097    5.908772   14.197620    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578874    8.156156   14.169120    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573536    6.661227   16.236863    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287675    8.863491   16.268445    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000050    6.660946   16.278619    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301563    1.475183   14.192334    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587582    3.700164   14.203773    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163397    4.449818   16.229961    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580158    2.207117   16.380901    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157299    5.930742   14.172938    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440944    8.151302   14.170905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716935    8.889014   16.248098    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432153    6.673797   16.277099    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145240    8.884427   16.244145    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318947    1.718289   19.821789    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245735    2.975828   17.215738    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812910    2.515464   20.011518    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054434    4.630441   19.727167    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202583    4.646025   18.640764    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714595    3.801356   19.692817    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388643    4.684709   18.559331    ( 0.0000,  0.0000,  0.0000)
  55 H      4.850425    1.618060   20.307046    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828500    3.197987   20.340870    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373097    5.990327   19.674058    ( 0.0000,  0.0000,  0.0000)
  58 H      7.472130    6.938363   18.615757    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752047    6.913729   20.055069    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069077    9.070985   19.677514    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246927    9.095605   18.623129    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811856    8.265369   19.722365    ( 0.0000,  0.0000,  0.0000)
  63 H      1.265377    9.237662   18.586287    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854272    6.059270   20.310367    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848095    7.649927   20.319108    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736978    2.560617   19.560588    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059530    4.655790   19.624596    ( 0.0000,  0.0000,  0.0000)
  68 O      1.320139    0.222665   19.577534    ( 0.0000,  0.0000,  0.0000)
  69 O      5.349925    2.408138   20.664335    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699366    6.955519   19.584350    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077557    9.091072   19.602986    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305438    4.666109   19.555503    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363940    6.854572   20.649873    ( 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     8.846967    1.487853   14.206003    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147473    3.699411   14.190424    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450319    1.485660   14.193922    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721591    3.699601   14.169314    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995916    4.447346   16.317005    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704993    2.207639   16.314930    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422081    4.451038   16.237669    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144842    2.204196   16.267025    ( 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    11.442641    5.933686   14.183559    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725907    8.155129   14.178639    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006510    5.910022   14.198827    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290613    8.155274   14.171615    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291195    6.658484   16.252479    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002779    8.860353   16.273680    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720110    6.663052   16.284004    ( 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    14.010976    1.471494   14.189661    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290853    3.696574   14.180838    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881339    4.454533   16.302729    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289978    2.208906   16.361208    ( 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     8.870497    5.921741   14.189942    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151945    8.152752   14.167828    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434478    8.889753   16.247992    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153678    6.681210   16.270027    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856088    8.884031   16.241303    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220837    1.749108   19.874730    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959456    2.970903   17.206628    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334300    2.497579   20.036110    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628523    4.778910   19.632388    ( 0.0000,  0.0000,  0.0000)
 126 H     11.960648    4.821017   18.637105    ( 0.0000,  0.0000,  0.0000)
 127 H      8.658964    3.856151   19.657437    ( 0.0000,  0.0000,  0.0000)
 128 H     12.391987    1.584878   20.273848    ( 0.0000,  0.0000,  0.0000)
 129 H     12.331854    3.177964   20.309762    ( 0.0000,  0.0000,  0.0000)
 130 H      8.672241    5.508663   19.691924    ( 0.0000,  0.0000,  0.0000)
 131 H     15.008117    6.877175   18.609204    ( 0.0000,  0.0000,  0.0000)
 132 H     13.797431    6.749963   20.316698    ( 0.0000,  0.0000,  0.0000)
 133 H     10.776556    8.941200   19.633671    ( 0.0000,  0.0000,  0.0000)
 134 H     12.020767    8.901559   18.620879    ( 0.0000,  0.0000,  0.0000)
 135 H      8.618973    8.289971   19.689574    ( 0.0000,  0.0000,  0.0000)
 136 H      9.087980    9.339665   18.606738    ( 0.0000,  0.0000,  0.0000)
 137 H     12.298290    5.870642   20.178687    ( 0.0000,  0.0000,  0.0000)
 138 H     12.398563    7.611986   20.276343    ( 0.0000,  0.0000,  0.0000)
 139 O     15.255605    2.557942   19.586092    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728237    4.821884   19.605226    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206054    0.224166   19.573873    ( 0.0000,  0.0000,  0.0000)
 142 O     12.842640    2.393340   20.652849    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221258    6.846751   19.587531    ( 0.0000,  0.0000,  0.0000)
 144 O     11.810291    8.918211   19.596904    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253064    4.696269   19.564603    ( 0.0000,  0.0000,  0.0000)
 146 O     12.824769    6.746172   20.661216    ( 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  06:36:05  -4.80   +inf  -537.300887    3             
iter:   2  06:37:02  -6.05  -3.77  -537.299710    3             
iter:   3  06:37:59  -5.87  -3.94  -537.299139    3             
iter:   4  06:38:56  -6.02  -4.14  -537.299124    2             
iter:   5  06:39:53  -6.50  -4.20  -537.298990    2             
iter:   6  06:40:50  -6.93  -4.27  -537.298965    2             
iter:   7  06:41:47  -6.85  -4.42  -537.298908    2             
iter:   8  06:42:44  -6.65  -4.57  -537.298946    2             
iter:   9  06:43:41  -7.52  -4.66  -537.298902    2             

Converged after 9 iterations.

Dipole moment: (88.469642, -34.841461, -0.736365) |e|*Ang

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

Kinetic:       -1209.435462
Potential:     +906.307529
External:        +0.000000
XC:            -255.472527
Entropy (-ST):   -1.055266
Local:          +21.829191
--------------------------
Free energy:   -537.826536
Extrapolated:  -537.298902

Fermi level: -2.63630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77559    0.40053
  0   592     -2.68776    0.31294
  0   593     -2.64358    0.25910
  0   594     -2.59108    0.19442

  1   591     -2.76821    0.39452
  1   592     -2.71399    0.34251
  1   593     -2.69689    0.32351
  1   594     -2.63894    0.25330


No gap

Forces in eV/Ang:
  0 Cu   -0.00127    0.00010    0.03881
  1 Cu   -0.00575    0.00011    0.05000
  2 Cu    0.00113   -0.00757    0.04287
  3 Cu    0.00659   -0.00064    0.02877
  4 Cu   -0.01752   -0.02373   -0.12441
  5 Cu   -0.00740    0.02977    0.03613
  6 Cu    0.02702   -0.00862   -0.02593
  7 Cu   -0.01087    0.00453   -0.07780
  8 Cu   -0.00134   -0.00063    0.00238
  9 Cu   -0.00190    0.00010    0.00612
 10 Cu   -0.00112   -0.00035    0.00195
 11 Cu    0.00083   -0.00035    0.00245
 12 Cu    0.00035    0.00212    0.00152
 13 Cu   -0.00123   -0.00080    0.00245
 14 Cu   -0.00083    0.00173    0.00415
 15 Cu   -0.00149    0.00140    0.00014
 16 Cu   -0.00104    0.00551    0.04940
 17 Cu    0.00955    0.00059    0.03813
 18 Cu    0.00690    0.00148    0.03770
 19 Cu   -0.00536   -0.00401    0.03543
 20 Cu   -0.01557   -0.04169   -0.05105
 21 Cu   -0.00355    0.02123   -0.10733
 22 Cu   -0.00735   -0.00379   -0.04857
 23 Cu   -0.00068    0.00088    0.00292
 24 Cu   -0.00069    0.00045    0.00183
 25 Cu    0.00254   -0.00031    0.00170
 26 Cu    0.00294   -0.00071    0.00185
 27 Cu    0.00183    0.00199    0.00210
 28 Cu   -0.00022   -0.00072    0.00389
 29 Cu   -0.00162    0.00140    0.00420
 30 Cu    0.00622    0.00193    0.04747
 31 Cu    0.00379   -0.00485    0.05115
 32 Cu    0.00882    0.01852   -0.09225
 33 Cu   -0.00418   -0.02097   -0.09612
 34 Cu    0.00039    0.00123    0.00082
 35 Cu    0.00218    0.00051    0.00188
 36 Cu   -0.00054    0.00103   -0.00068
 37 Cu    0.00161   -0.00075    0.00228
 38 Cu   -0.00409    0.00777    0.04158
 39 Cu   -0.00352    0.00560    0.05333
 40 Cu   -0.01023   -0.00158   -0.11139
 41 Cu    0.00734   -0.00664   -0.08932
 42 Cu    0.00759    0.00623   -0.07112
 43 Cu   -0.00127    0.00004    0.00381
 44 Cu   -0.00097    0.00023    0.00221
 45 Cu    0.00056   -0.00364    0.00458
 46 Cu    0.00143   -0.00124    0.00172
 47 Cu   -0.00079   -0.00145    0.00088
 48 H     0.01546   -0.03270    0.01717
 49 H     0.00067   -0.00022    0.00117
 50 H    -0.00657   -0.00118    0.00865
 51 H    -0.01611   -0.00148    0.00858
 52 H     0.00475    0.00140    0.01026
 53 H     0.01727    0.02187   -0.00903
 54 H     0.00088   -0.00276    0.00019
 55 H     0.01187    0.01669    0.01311
 56 H     0.01941   -0.02316    0.01309
 57 H     0.01582   -0.02483    0.00266
 58 H    -0.00381    0.00154    0.01068
 59 H    -0.01076    0.00149   -0.00112
 60 H    -0.00427   -0.00295    0.00199
 61 H     0.00143    0.00123   -0.01263
 62 H    -0.01199   -0.01892    0.00014
 63 H    -0.00057    0.00288   -0.00312
 64 H    -0.00991   -0.01604   -0.00332
 65 H     0.00905   -0.01338    0.00741
 66 O     0.01992   -0.00605   -0.00484
 67 O     0.01213   -0.00364   -0.02154
 68 O     0.02810    0.02233    0.00546
 69 O    -0.04596    0.01027   -0.02687
 70 O     0.02300    0.00142   -0.01585
 71 O     0.00681    0.00707    0.01160
 72 O    -0.01593   -0.03570    0.00784
 73 O    -0.01045    0.03667    0.01118
 74 Cu   -0.00024   -0.00009    0.04137
 75 Cu   -0.00502   -0.00337    0.04789
 76 Cu    0.00005   -0.00468    0.04066
 77 Cu    0.00232   -0.00659    0.02473
 78 Cu   -0.04225   -0.00755   -0.08994
 79 Cu   -0.01327    0.03393    0.03015
 80 Cu    0.00385   -0.02416   -0.07667
 81 Cu   -0.01320    0.00291   -0.09014
 82 Cu    0.00129    0.00028    0.00229
 83 Cu    0.00043    0.00053    0.00316
 84 Cu    0.00003   -0.00071    0.00444
 85 Cu   -0.00027   -0.00099    0.00290
 86 Cu    0.00181    0.00237   -0.00106
 87 Cu   -0.00052   -0.00089   -0.00315
 88 Cu   -0.00000   -0.00371   -0.00060
 89 Cu   -0.00017   -0.00092   -0.00002
 90 Cu    0.00013    0.00451    0.05037
 91 Cu    0.01045   -0.00067    0.04018
 92 Cu    0.00549    0.00561    0.03887
 93 Cu   -0.00668   -0.00082    0.03333
 94 Cu   -0.01225   -0.04111   -0.05259
 95 Cu   -0.00113    0.02242   -0.10457
 96 Cu   -0.01947    0.00499   -0.09653
 97 Cu    0.00017   -0.00070    0.00419
 98 Cu    0.00067    0.00013    0.00492
 99 Cu   -0.00069   -0.00018    0.00227
100 Cu   -0.00111    0.00067    0.00178
101 Cu   -0.00099   -0.00181   -0.00047
102 Cu   -0.00131   -0.00114    0.00338
103 Cu    0.00222    0.00275    0.00113
104 Cu   -0.00101    0.00138    0.04386
105 Cu    0.00149    0.00049    0.05354
106 Cu    0.00916    0.01529   -0.09474
107 Cu   -0.00210   -0.00540   -0.04533
108 Cu    0.00002   -0.00100    0.00370
109 Cu   -0.00111    0.00019    0.00493
110 Cu   -0.00024   -0.00040    0.00061
111 Cu    0.00170   -0.00061   -0.00220
112 Cu   -0.00320    0.00832    0.04155
113 Cu   -0.00228    0.00543    0.05168
114 Cu   -0.01056   -0.03043   -0.08203
115 Cu    0.00625   -0.00768   -0.09279
116 Cu   -0.00305   -0.00027   -0.03711
117 Cu    0.00150   -0.00034    0.00308
118 Cu    0.00057   -0.00005    0.00597
119 Cu   -0.00044   -0.00082    0.00311
120 Cu   -0.00201    0.00296   -0.00187
121 Cu    0.00138   -0.00152   -0.00068
122 H    -0.00651    0.00837   -0.00317
123 H    -0.00039    0.00166    0.00096
124 H     0.00217    0.00164   -0.00023
125 H     0.00439    0.00183   -0.00719
126 H    -0.00336    0.02648   -0.01517
127 H    -0.00069    0.00088    0.00122
128 H     0.01492    0.03962    0.00126
129 H     0.02951   -0.02525    0.00572
130 H    -0.00526    0.00647    0.00099
131 H     0.00795   -0.00011    0.02840
132 H    -0.00064    0.00709   -0.00874
133 H     0.01297    0.00749   -0.00279
134 H    -0.01831    0.00719    0.04918
135 H    -0.00185    0.00172   -0.00031
136 H    -0.00515    0.00371   -0.02766
137 H     0.00870    0.01282    0.00282
138 H     0.00023    0.01495   -0.00669
139 O    -0.01144    0.04342   -0.01833
140 O    -0.00528   -0.02589    0.02638
141 O     0.00329   -0.01372    0.03446
142 O    -0.04592    0.01715   -0.02321
143 O    -0.03171    0.03378   -0.02541
144 O    -0.00325   -0.00517   -0.04714
145 O     0.00652   -0.00618    0.00274
146 O    -0.01243   -0.01040    0.01197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H     H      H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138249    1.486531   14.204023    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442693    3.693923   14.171622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741211    1.485123   14.197824    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009542    3.699571   14.171571    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277178    4.445552   16.312637    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992340    2.208616   16.321160    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695039    4.447766   16.243071    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430407    2.208188   16.271009    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727820    5.932190   14.184410    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013347    8.155039   14.180312    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291202    5.908813   14.197714    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579016    8.156032   14.169257    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573654    6.661246   16.236928    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287740    8.863369   16.268600    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000072    6.660948   16.278595    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301577    1.475182   14.192488    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587720    3.700262   14.203908    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163455    4.449681   16.229772    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580201    2.207080   16.381080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157253    5.930778   14.173043    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440889    8.151316   14.170993    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716934    8.889035   16.248138    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432226    6.673702   16.277273    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145320    8.884535   16.244206    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318650    1.718049   19.821403    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245631    2.975865   17.215586    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812746    2.515472   20.010984    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054375    4.630159   19.727826    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202885    4.645574   18.640515    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714271    3.801746   19.692655    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388261    4.684888   18.559500    ( 0.0000,  0.0000,  0.0000)
  55 H      4.850026    1.618061   20.306458    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828576    3.197378   20.340559    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372987    5.989770   19.673623    ( 0.0000,  0.0000,  0.0000)
  58 H      7.472841    6.938531   18.615523    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752258    6.913830   20.054654    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069109    9.071343   19.677472    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246850    9.095753   18.622889    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811718    8.265581   19.722518    ( 0.0000,  0.0000,  0.0000)
  63 H      1.264972    9.237071   18.585894    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854321    6.058996   20.310375    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848376    7.649638   20.319328    ( 0.0000,  0.0000,  0.0000)
  66 O      7.737090    2.560551   19.560397    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059479    4.655934   19.624171    ( 0.0000,  0.0000,  0.0000)
  68 O      1.320713    0.222882   19.577271    ( 0.0000,  0.0000,  0.0000)
  69 O      5.349379    2.407964   20.663989    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699812    6.955506   19.584291    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077711    9.091177   19.602859    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305334    4.665669   19.555882    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363763    6.854875   20.650674    ( 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     8.847082    1.487825   14.206020    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147554    3.699444   14.190543    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450385    1.485572   14.193929    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721602    3.699580   14.169368    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996003    4.447403   16.316924    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704984    2.207690   16.314837    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422070    4.450902   16.237696    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144931    2.204141   16.267177    ( 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    11.442690    5.933675   14.183870    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725939    8.155075   14.178817    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006487    5.910039   14.199023    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290596    8.155312   14.171758    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291256    6.658483   16.252880    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002809    8.860503   16.273865    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720111    6.663098   16.284241    ( 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    14.011037    1.471432   14.189733    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290850    3.696512   14.180920    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881427    4.454574   16.302872    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290158    2.208999   16.361157    ( 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     8.870685    5.921752   14.190151    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152057    8.152612   14.167997    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434363    8.889829   16.248095    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153624    6.681293   16.270103    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856192    8.883931   16.241355    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220515    1.749246   19.874788    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959414    2.970991   17.206676    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334110    2.497110   20.036178    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628845    4.778151   19.632246    ( 0.0000,  0.0000,  0.0000)
 126 H     11.960971    4.818778   18.637856    ( 0.0000,  0.0000,  0.0000)
 127 H      8.659043    3.855936   19.657313    ( 0.0000,  0.0000,  0.0000)
 128 H     12.392104    1.584376   20.275180    ( 0.0000,  0.0000,  0.0000)
 129 H     12.331448    3.176587   20.310806    ( 0.0000,  0.0000,  0.0000)
 130 H      8.673056    5.508613   19.692126    ( 0.0000,  0.0000,  0.0000)
 131 H     15.007592    6.876813   18.609570    ( 0.0000,  0.0000,  0.0000)
 132 H     13.797357    6.749100   20.316940    ( 0.0000,  0.0000,  0.0000)
 133 H     10.777131    8.940493   19.633084    ( 0.0000,  0.0000,  0.0000)
 134 H     12.021260    8.900965   18.621799    ( 0.0000,  0.0000,  0.0000)
 135 H      8.619285    8.289909   19.689313    ( 0.0000,  0.0000,  0.0000)
 136 H      9.088185    9.339896   18.606750    ( 0.0000,  0.0000,  0.0000)
 137 H     12.298636    5.869148   20.178456    ( 0.0000,  0.0000,  0.0000)
 138 H     12.398812    7.610867   20.276532    ( 0.0000,  0.0000,  0.0000)
 139 O     15.255194    2.558171   19.585862    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728308    4.820367   19.605856    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206416    0.224053   19.574257    ( 0.0000,  0.0000,  0.0000)
 142 O     12.842395    2.392815   20.653152    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221162    6.846747   19.587606    ( 0.0000,  0.0000,  0.0000)
 144 O     11.810484    8.917244   19.596991    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253429    4.696133   19.564716    ( 0.0000,  0.0000,  0.0000)
 146 O     12.824666    6.744958   20.661570    ( 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  06:45:17  -5.09   +inf  -537.300656    3             
iter:   2  06:46:14  -6.38  -4.01  -537.299633    2             
iter:   3  06:47:11  -5.79  -4.17  -537.299103    2             
iter:   4  06:48:08  -6.37  -4.44  -537.299064    2             
iter:   5  06:49:05  -7.29  -4.53  -537.299069    2             
iter:   6  06:50:02  -6.93  -4.59  -537.299001    2             
iter:   7  06:50:59  -7.65  -4.77  -537.299007    2             

Converged after 7 iterations.

Dipole moment: (88.467184, -34.745328, -0.735323) |e|*Ang

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

Kinetic:       -1209.432810
Potential:     +906.286478
External:        +0.000000
XC:            -255.482377
Entropy (-ST):   -1.055280
Local:          +21.857341
--------------------------
Free energy:   -537.826647
Extrapolated:  -537.299007

Fermi level: -2.63648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77576    0.40052
  0   592     -2.68789    0.31289
  0   593     -2.64377    0.25911
  0   594     -2.59128    0.19445

  1   591     -2.76835    0.39448
  1   592     -2.71415    0.34249
  1   593     -2.69708    0.32352
  1   594     -2.63914    0.25333


No gap

Forces in eV/Ang:
  0 Cu   -0.00046    0.00031    0.03621
  1 Cu   -0.00453   -0.00045    0.04712
  2 Cu    0.00116   -0.00765    0.04041
  3 Cu    0.00699   -0.00147    0.02640
  4 Cu   -0.01723   -0.02359   -0.12252
  5 Cu   -0.00708    0.02967    0.03744
  6 Cu    0.02679   -0.00864   -0.02578
  7 Cu   -0.01066    0.00429   -0.07687
  8 Cu    0.00001   -0.00042    0.00001
  9 Cu   -0.00011    0.00034    0.00392
 10 Cu    0.00025    0.00032    0.00070
 11 Cu   -0.00016   -0.00014    0.00107
 12 Cu    0.00156    0.00120   -0.00040
 13 Cu    0.00035   -0.00033   -0.00346
 14 Cu   -0.00198    0.00220   -0.00161
 15 Cu   -0.00158    0.00089   -0.00203
 16 Cu   -0.00028    0.00489    0.04658
 17 Cu    0.00873    0.00021    0.03521
 18 Cu    0.00794    0.00137    0.03560
 19 Cu   -0.00467   -0.00343    0.03309
 20 Cu   -0.01607   -0.04149   -0.04980
 21 Cu   -0.00357    0.02159   -0.10584
 22 Cu   -0.00783   -0.00348   -0.04813
 23 Cu   -0.00026   -0.00027    0.00155
 24 Cu    0.00017    0.00059   -0.00058
 25 Cu    0.00131   -0.00033    0.00038
 26 Cu    0.00177   -0.00004    0.00029
 27 Cu    0.00131    0.00126    0.00182
 28 Cu    0.00112   -0.00046    0.00067
 29 Cu   -0.00006    0.00007    0.00250
 30 Cu    0.00596    0.00235    0.04462
 31 Cu    0.00345   -0.00454    0.04792
 32 Cu    0.00795    0.01823   -0.09199
 33 Cu   -0.00412   -0.02097   -0.09438
 34 Cu   -0.00020    0.00045   -0.00105
 35 Cu    0.00044    0.00019    0.00067
 36 Cu    0.00040    0.00107   -0.00153
 37 Cu    0.00200   -0.00071   -0.00022
 38 Cu   -0.00481    0.00790    0.03950
 39 Cu   -0.00336    0.00649    0.05141
 40 Cu   -0.01019   -0.00154   -0.11053
 41 Cu    0.00793   -0.00659   -0.08811
 42 Cu    0.00793    0.00638   -0.06875
 43 Cu   -0.00004   -0.00076    0.00195
 44 Cu   -0.00027    0.00011    0.00069
 45 Cu    0.00026   -0.00234    0.00118
 46 Cu    0.00045   -0.00172   -0.00096
 47 Cu   -0.00087   -0.00040   -0.00050
 48 H     0.00689   -0.01920    0.00917
 49 H     0.00078    0.00018    0.00013
 50 H    -0.00549   -0.00158    0.00504
 51 H    -0.01023   -0.00104    0.00637
 52 H     0.00399    0.00003    0.00500
 53 H     0.00879    0.01008   -0.00568
 54 H    -0.00048   -0.00200    0.00734
 55 H     0.00724    0.01066    0.00805
 56 H     0.00654   -0.00521    0.00394
 57 H     0.01088   -0.01690    0.00277
 58 H     0.00126    0.00236    0.01302
 59 H    -0.00524    0.00201   -0.00286
 60 H    -0.00005   -0.00201    0.00035
 61 H    -0.00002    0.00080   -0.01024
 62 H    -0.00422   -0.00598   -0.00097
 63 H    -0.00092    0.00041   -0.00260
 64 H     0.00082    0.00101    0.00382
 65 H     0.00037    0.00026    0.00294
 66 O     0.00822    0.00157   -0.00501
 67 O     0.01187    0.00215   -0.00898
 68 O     0.01230    0.00851    0.00823
 69 O    -0.02721    0.00362   -0.01783
 70 O     0.01060   -0.00000   -0.01845
 71 O     0.00319    0.00501    0.00776
 72 O    -0.01261   -0.01892   -0.00334
 73 O    -0.00946    0.00813   -0.00040
 74 Cu    0.00006    0.00038    0.03978
 75 Cu   -0.00508   -0.00300    0.04573
 76 Cu   -0.00108   -0.00398    0.03793
 77 Cu    0.00180   -0.00584    0.02205
 78 Cu   -0.04194   -0.00746   -0.09025
 79 Cu   -0.01311    0.03352    0.03097
 80 Cu    0.00377   -0.02417   -0.07660
 81 Cu   -0.01311    0.00242   -0.08957
 82 Cu    0.00037   -0.00084    0.00246
 83 Cu    0.00029    0.00039    0.00226
 84 Cu   -0.00069   -0.00083    0.00424
 85 Cu   -0.00026   -0.00071    0.00155
 86 Cu    0.00055   -0.00076   -0.00255
 87 Cu    0.00061   -0.00049   -0.00624
 88 Cu   -0.00034   -0.00055   -0.00235
 89 Cu   -0.00098   -0.00143   -0.00343
 90 Cu   -0.00035    0.00442    0.04790
 91 Cu    0.01012   -0.00036    0.03801
 92 Cu    0.00545    0.00529    0.03626
 93 Cu   -0.00612   -0.00111    0.03143
 94 Cu   -0.01256   -0.04124   -0.05157
 95 Cu   -0.00099    0.02281   -0.10374
 96 Cu   -0.01973    0.00511   -0.09524
 97 Cu   -0.00028    0.00031    0.00076
 98 Cu   -0.00079    0.00030    0.00283
 99 Cu   -0.00048   -0.00027   -0.00061
100 Cu   -0.00042    0.00017   -0.00063
101 Cu   -0.00051   -0.00188   -0.00495
102 Cu   -0.00130   -0.00067   -0.00248
103 Cu   -0.00016    0.00053   -0.00239
104 Cu   -0.00079    0.00134    0.04171
105 Cu    0.00077    0.00012    0.05108
106 Cu    0.00918    0.01516   -0.09427
107 Cu   -0.00245   -0.00531   -0.04622
108 Cu   -0.00060   -0.00022    0.00239
109 Cu   -0.00031    0.00059    0.00299
110 Cu   -0.00018    0.00038   -0.00098
111 Cu   -0.00052   -0.00030   -0.00151
112 Cu   -0.00375    0.00761    0.03825
113 Cu   -0.00252    0.00469    0.04942
114 Cu   -0.01088   -0.03043   -0.08068
115 Cu    0.00681   -0.00783   -0.09085
116 Cu   -0.00259   -0.00001   -0.03628
117 Cu   -0.00016    0.00065    0.00132
118 Cu   -0.00031    0.00061    0.00409
119 Cu   -0.00169   -0.00050   -0.00548
120 Cu   -0.00147    0.00150   -0.00324
121 Cu    0.00126   -0.00024    0.00061
122 H    -0.00111   -0.00154    0.00094
123 H     0.00030    0.00128   -0.00069
124 H    -0.00107    0.00051   -0.00013
125 H     0.00042   -0.00021   -0.00485
126 H     0.00060    0.01072   -0.01432
127 H     0.00206    0.00506   -0.00050
128 H     0.00599    0.01775    0.00115
129 H     0.00961   -0.00514    0.00109
130 H    -0.00507    0.00987    0.00287
131 H     0.00279   -0.00053    0.02261
132 H    -0.00316    0.00132   -0.00498
133 H     0.00473    0.00179   -0.00181
134 H    -0.00691    0.00159    0.02371
135 H    -0.00087    0.00023    0.00024
136 H    -0.00236    0.00120   -0.00964
137 H     0.00645    0.00745    0.00398
138 H    -0.00160    0.00778   -0.00530
139 O    -0.00928    0.01954   -0.01322
140 O     0.00320   -0.02440    0.01616
141 O     0.00005   -0.00859    0.01379
142 O    -0.02816    0.00278   -0.00306
143 O    -0.02515    0.02781   -0.01984
144 O     0.00209   -0.00842   -0.03088
145 O     0.00322   -0.00833    0.00016
146 O    -0.00725   -0.00501    0.00229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     H     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     1.138352    1.486376   14.203722    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442885    3.693942   14.171661    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741596    1.485132   14.197639    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009672    3.699493   14.171533    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277464    4.445539   16.312697    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992724    2.208529   16.320572    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695055    4.448133   16.242588    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430416    2.207985   16.270568    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727824    5.932137   14.184257    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013398    8.155132   14.179922    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291157    5.908690   14.197569    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578943    8.156202   14.169032    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573642    6.661295   16.236857    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287752    8.863559   16.268183    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000032    6.661021   16.278493    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301592    1.475215   14.192111    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587535    3.700100   14.203738    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163425    4.449892   16.229864    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580360    2.207116   16.380795    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157359    5.930597   14.172901    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440945    8.151310   14.170834    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716970    8.888903   16.247882    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432105    6.673763   16.276713    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145118    8.884334   16.243920    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320168    1.717251   19.822870    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245924    2.975805   17.215950    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812516    2.515399   20.012449    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054544    4.630225   19.727535    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202900    4.645299   18.640766    ( 0.0000,  0.0000,  0.0000)
  53 H      0.715367    3.801127   19.692472    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388869    4.684547   18.560020    ( 0.0000,  0.0000,  0.0000)
  55 H      4.850282    1.617985   20.307608    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828066    3.198125   20.341687    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373236    5.989744   19.674982    ( 0.0000,  0.0000,  0.0000)
  58 H      7.471562    6.938828   18.615969    ( 0.0000,  0.0000,  0.0000)
  59 H      6.751799    6.913607   20.054756    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069437    9.069732   19.677833    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246929    9.094295   18.622754    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811560    8.264367   19.723068    ( 0.0000,  0.0000,  0.0000)
  63 H      1.265497    9.237460   18.587367    ( 0.0000,  0.0000,  0.0000)
  64 H      4.853705    6.059170   20.311716    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847189    7.649939   20.320108    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736732    2.560821   19.560782    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060041    4.656101   19.625066    ( 0.0000,  0.0000,  0.0000)
  68 O      1.321278    0.223413   19.577612    ( 0.0000,  0.0000,  0.0000)
  69 O      5.348386    2.407668   20.663684    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699369    6.955306   19.583858    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077947    9.091210   19.603068    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304983    4.665448   19.555048    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363327    6.854342   20.649641    ( 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     8.846942    1.487786   14.206241    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147453    3.699419   14.190529    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450206    1.485686   14.194171    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721532    3.699573   14.169338    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995882    4.447146   16.316739    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705037    2.207575   16.314508    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422102    4.451092   16.237367    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144815    2.204126   16.266766    ( 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    11.442535    5.933695   14.183341    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725812    8.155193   14.178555    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006488    5.909938   14.198455    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290619    8.155269   14.171367    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291085    6.658304   16.251636    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002665    8.860220   16.273206    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720103    6.663004   16.283273    ( 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    14.010889    1.471538   14.189722    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290880    3.696590   14.180979    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881403    4.454526   16.302438    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289825    2.208763   16.361065    ( 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     8.870332    5.921779   14.189870    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151830    8.152855   14.167983    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434462    8.889678   16.247302    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153645    6.681255   16.269568    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856194    8.884075   16.241325    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220649    1.748958   19.875227    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959461    2.970953   17.206533    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334700    2.497619   20.036270    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628834    4.776814   19.632212    ( 0.0000,  0.0000,  0.0000)
 126 H     11.960640    4.818216   18.636248    ( 0.0000,  0.0000,  0.0000)
 127 H      8.657929    3.856407   19.657474    ( 0.0000,  0.0000,  0.0000)
 128 H     12.392944    1.585944   20.273535    ( 0.0000,  0.0000,  0.0000)
 129 H     12.333153    3.178095   20.309427    ( 0.0000,  0.0000,  0.0000)
 130 H      8.671229    5.509049   19.691963    ( 0.0000,  0.0000,  0.0000)
 131 H     15.009324    6.877580   18.609993    ( 0.0000,  0.0000,  0.0000)
 132 H     13.795710    6.749347   20.315475    ( 0.0000,  0.0000,  0.0000)
 133 H     10.776150    8.942435   19.633950    ( 0.0000,  0.0000,  0.0000)
 134 H     12.019955    8.904685   18.621747    ( 0.0000,  0.0000,  0.0000)
 135 H      8.618480    8.290200   19.690160    ( 0.0000,  0.0000,  0.0000)
 136 H      9.086917    9.339849   18.606082    ( 0.0000,  0.0000,  0.0000)
 137 H     12.297764    5.870506   20.178722    ( 0.0000,  0.0000,  0.0000)
 138 H     12.396949    7.611900   20.274540    ( 0.0000,  0.0000,  0.0000)
 139 O     15.255868    2.558603   19.585048    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728188    4.817883   19.605880    ( 0.0000,  0.0000,  0.0000)
 141 O      9.205469    0.223527   19.575356    ( 0.0000,  0.0000,  0.0000)
 142 O     12.841492    2.393118   20.652950    ( 0.0000,  0.0000,  0.0000)
 143 O     15.219781    6.847885   19.587077    ( 0.0000,  0.0000,  0.0000)
 144 O     11.810898    8.918345   19.594791    ( 0.0000,  0.0000,  0.0000)
 145 O      9.252585    4.695874   19.564660    ( 0.0000,  0.0000,  0.0000)
 146 O     12.822987    6.745653   20.660484    ( 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  06:52:35  -4.83   +inf  -537.300996    3             
iter:   2  06:53:32  -5.93  -3.71  -537.299482    3             
iter:   3  06:54:29  -5.90  -3.90  -537.298955    3             
iter:   4  06:55:26  -6.24  -4.03  -537.299021    2             
iter:   5  06:56:23  -6.29  -4.02  -537.298760    2             
iter:   6  06:57:20  -6.92  -4.38  -537.298745    2             
iter:   7  06:58:17  -6.85  -4.43  -537.298682    2             
iter:   8  06:59:14  -7.08  -4.62  -537.298666    2             
iter:   9  07:00:11  -7.48  -4.69  -537.298651    2             

Converged after 9 iterations.

Dipole moment: (88.506305, -34.943365, -0.732219) |e|*Ang

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

Kinetic:       -1209.134342
Potential:     +906.033378
External:        +0.000000
XC:            -255.507952
Entropy (-ST):   -1.055274
Local:          +21.837903
--------------------------
Free energy:   -537.826288
Extrapolated:  -537.298651

Fermi level: -2.63483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77415    0.40055
  0   592     -2.68620    0.31283
  0   593     -2.64215    0.25914
  0   594     -2.58963    0.19444

  1   591     -2.76676    0.39453
  1   592     -2.71256    0.34255
  1   593     -2.69550    0.32360
  1   594     -2.63744    0.25326


No gap

Forces in eV/Ang:
  0 Cu   -0.00129    0.00037    0.03696
  1 Cu   -0.00565   -0.00013    0.04824
  2 Cu    0.00138   -0.00762    0.04067
  3 Cu    0.00670   -0.00095    0.02624
  4 Cu   -0.01715   -0.02339   -0.12317
  5 Cu   -0.00684    0.02940    0.03655
  6 Cu    0.02695   -0.00863   -0.02621
  7 Cu   -0.01076    0.00460   -0.07799
  8 Cu   -0.00123    0.00034    0.00311
  9 Cu   -0.00207   -0.00034    0.00437
 10 Cu   -0.00209   -0.00042    0.00189
 11 Cu    0.00036    0.00048    0.00215
 12 Cu   -0.00129    0.00009   -0.00133
 13 Cu   -0.00080    0.00184    0.00082
 14 Cu   -0.00024   -0.00055    0.00250
 15 Cu   -0.00132    0.00251   -0.00167
 16 Cu   -0.00076    0.00520    0.04779
 17 Cu    0.00928    0.00037    0.03574
 18 Cu    0.00708    0.00126    0.03590
 19 Cu   -0.00525   -0.00365    0.03368
 20 Cu   -0.01621   -0.04160   -0.05013
 21 Cu   -0.00384    0.02107   -0.10608
 22 Cu   -0.00795   -0.00453   -0.04841
 23 Cu    0.00045    0.00143    0.00174
 24 Cu   -0.00028   -0.00082    0.00288
 25 Cu    0.00107    0.00072    0.00281
 26 Cu    0.00127   -0.00113    0.00258
 27 Cu    0.00072    0.00176   -0.00269
 28 Cu    0.00027   -0.00079   -0.00011
 29 Cu   -0.00036    0.00029   -0.00060
 30 Cu    0.00577    0.00221    0.04570
 31 Cu    0.00339   -0.00458    0.04998
 32 Cu    0.00849    0.01922   -0.09209
 33 Cu   -0.00393   -0.02039   -0.09473
 34 Cu    0.00049    0.00091    0.00124
 35 Cu    0.00143    0.00048    0.00190
 36 Cu   -0.00070   -0.00005   -0.00466
 37 Cu    0.00021   -0.00039    0.00256
 38 Cu   -0.00443    0.00766    0.03948
 39 Cu   -0.00370    0.00589    0.05185
 40 Cu   -0.00979   -0.00204   -0.11128
 41 Cu    0.00713   -0.00677   -0.08878
 42 Cu    0.00775    0.00630   -0.07004
 43 Cu   -0.00091    0.00053    0.00233
 44 Cu   -0.00065    0.00006    0.00181
 45 Cu    0.00002   -0.00212    0.00064
 46 Cu   -0.00022   -0.00135    0.00086
 47 Cu   -0.00184   -0.00110    0.00045
 48 H    -0.02633    0.04195   -0.00815
 49 H     0.00065   -0.00040   -0.00128
 50 H     0.00468   -0.00033   -0.00057
 51 H     0.00125   -0.00031    0.00861
 52 H     0.00450    0.00111    0.02709
 53 H    -0.00137    0.00171   -0.00626
 54 H     0.00291   -0.00125   -0.04141
 55 H    -0.02026   -0.02049   -0.01095
 56 H     0.00461   -0.01420    0.00298
 57 H    -0.02139    0.02774   -0.00514
 58 H    -0.00615    0.00160   -0.01287
 59 H    -0.00280    0.00042   -0.00474
 60 H    -0.00114   -0.00085    0.00038
 61 H    -0.00128   -0.00071    0.00231
 62 H     0.02453    0.04913   -0.01021
 63 H    -0.00238    0.00874   -0.04484
 64 H    -0.02249   -0.03296   -0.01374
 65 H     0.00775   -0.01380    0.00479
 66 O     0.00824   -0.02668    0.01065
 67 O    -0.01086   -0.00418   -0.04106
 68 O    -0.02359   -0.05853    0.06155
 69 O     0.01696    0.03995    0.01410
 70 O     0.01130   -0.00172    0.01449
 71 O     0.00464   -0.00186   -0.00572
 72 O     0.00058    0.00725    0.05424
 73 O     0.01285    0.05507    0.02451
 74 Cu    0.00006   -0.00006    0.04020
 75 Cu   -0.00457   -0.00296    0.04648
 76 Cu   -0.00057   -0.00460    0.03896
 77 Cu    0.00202   -0.00608    0.02373
 78 Cu   -0.04230   -0.00775   -0.08934
 79 Cu   -0.01314    0.03430    0.03144
 80 Cu    0.00391   -0.02388   -0.07612
 81 Cu   -0.01338    0.00293   -0.08895
 82 Cu    0.00066    0.00067   -0.00028
 83 Cu    0.00049    0.00021    0.00186
 84 Cu    0.00083   -0.00072    0.00231
 85 Cu   -0.00018   -0.00070    0.00233
 86 Cu    0.00122    0.00307   -0.00085
 87 Cu   -0.00098   -0.00138   -0.00406
 88 Cu    0.00099   -0.00375    0.00319
 89 Cu    0.00199   -0.00205    0.00231
 90 Cu    0.00036    0.00444    0.04827
 91 Cu    0.01065   -0.00083    0.03846
 92 Cu    0.00547    0.00561    0.03688
 93 Cu   -0.00625   -0.00110    0.03147
 94 Cu   -0.01240   -0.04109   -0.05237
 95 Cu   -0.00096    0.02236   -0.10450
 96 Cu   -0.01906    0.00506   -0.09616
 97 Cu    0.00080   -0.00016    0.00409
 98 Cu    0.00112   -0.00052    0.00472
 99 Cu   -0.00087    0.00041    0.00302
100 Cu   -0.00115    0.00019    0.00247
101 Cu   -0.00074   -0.00085   -0.00079
102 Cu   -0.00094    0.00000    0.00126
103 Cu    0.00204    0.00186    0.00263
104 Cu   -0.00046    0.00144    0.04214
105 Cu    0.00156    0.00059    0.05106
106 Cu    0.00891    0.01510   -0.09472
107 Cu   -0.00261   -0.00579   -0.04526
108 Cu    0.00043   -0.00136    0.00312
109 Cu   -0.00035   -0.00026    0.00418
110 Cu    0.00010   -0.00062    0.00100
111 Cu    0.00173   -0.00108   -0.00128
112 Cu   -0.00351    0.00816    0.03968
113 Cu   -0.00254    0.00493    0.04944
114 Cu   -0.01047   -0.03020   -0.08135
115 Cu    0.00658   -0.00730   -0.09147
116 Cu   -0.00313   -0.00077   -0.03688
117 Cu    0.00155   -0.00021    0.00310
118 Cu    0.00111   -0.00088    0.00363
119 Cu   -0.00079    0.00071   -0.00151
120 Cu   -0.00058    0.00280   -0.00042
121 Cu    0.00248   -0.00006    0.00380
122 H    -0.01372    0.02252   -0.00812
123 H    -0.00091    0.00083    0.00018
124 H     0.01311    0.00329   -0.00669
125 H     0.00319   -0.00200   -0.00599
126 H    -0.01729    0.01650    0.04175
127 H    -0.00150   -0.00486    0.00120
128 H    -0.01692   -0.01275   -0.02189
129 H     0.00691   -0.00110   -0.00682
130 H     0.01661   -0.01904   -0.00417
131 H    -0.00849    0.00394   -0.03984
132 H    -0.00577    0.00648   -0.00761
133 H     0.04534    0.00234   -0.00947
134 H     0.00815    0.00489   -0.07409
135 H    -0.01401   -0.02127    0.00342
136 H     0.00461   -0.01558    0.05852
137 H     0.00370    0.00317    0.00181
138 H     0.00271    0.00325   -0.00694
139 O     0.01051   -0.04996    0.02618
140 O     0.01088   -0.00124   -0.04166
141 O     0.01510    0.03523   -0.06511
142 O     0.02930    0.03818    0.02006
143 O     0.04180   -0.02740    0.05818
144 O    -0.06804   -0.00454    0.09688
145 O    -0.01490    0.03043    0.00541
146 O    -0.00783    0.00489    0.00364

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H     H      H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |  H |     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     1.138279    1.486486   14.203935    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442749    3.693929   14.171633    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741323    1.485126   14.197770    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009580    3.699548   14.171560    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277262    4.445548   16.312655    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992452    2.208591   16.320989    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695044    4.447873   16.242930    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430410    2.208129   16.270880    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727821    5.932175   14.184365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013362    8.155066   14.180198    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291189    5.908777   14.197672    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578995    8.156082   14.169191    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573651    6.661260   16.236907    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287743    8.863424   16.268478    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000060    6.660969   16.278565    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301582    1.475192   14.192378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587666    3.700215   14.203858    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163447    4.449743   16.229799    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580247    2.207090   16.380997    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157284    5.930725   14.173001    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440906    8.151315   14.170947    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716944    8.888997   16.248063    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432191    6.673720   16.277109    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145261    8.884477   16.244123    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319093    1.717816   19.821831    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245716    2.975847   17.215692    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812679    2.515451   20.011411    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054424    4.630178   19.727741    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202889    4.645494   18.640588    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714591    3.801566   19.692601    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388438    4.684788   18.559652    ( 0.0000,  0.0000,  0.0000)
  55 H      4.850100    1.618039   20.306793    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828428    3.197596   20.340888    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373059    5.989762   19.674019    ( 0.0000,  0.0000,  0.0000)
  58 H      7.472468    6.938617   18.615653    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752124    6.913765   20.054684    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069205    9.070873   19.677577    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246873    9.095328   18.622850    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811672    8.265227   19.722678    ( 0.0000,  0.0000,  0.0000)
  63 H      1.265125    9.237184   18.586324    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854141    6.059047   20.310766    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848030    7.649726   20.319555    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736985    2.560630   19.560510    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059643    4.655983   19.624432    ( 0.0000,  0.0000,  0.0000)
  68 O      1.320878    0.223037   19.577370    ( 0.0000,  0.0000,  0.0000)
  69 O      5.349089    2.407878   20.663900    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699683    6.955448   19.584165    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077780    9.091187   19.602920    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305231    4.665604   19.555639    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363636    6.854719   20.650372    ( 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     8.847041    1.487813   14.206084    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147525    3.699437   14.190539    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450333    1.485605   14.194000    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721581    3.699578   14.169359    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995968    4.447328   16.316870    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704999    2.207657   16.314741    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422080    4.450957   16.237600    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144897    2.204137   16.267057    ( 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    11.442645    5.933681   14.183716    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725902    8.155110   14.178740    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006487    5.910009   14.198858    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290603    8.155300   14.171644    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291206    6.658431   16.252517    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002767    8.860421   16.273673    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720109    6.663071   16.283959    ( 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    14.010994    1.471463   14.189730    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290859    3.696535   14.180937    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881420    4.454560   16.302745    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290061    2.208931   16.361130    ( 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     8.870582    5.921760   14.190069    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151991    8.152683   14.167993    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434392    8.889785   16.247863    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153630    6.681282   16.269947    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856193    8.883973   16.241346    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220554    1.749162   19.874916    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959428    2.970980   17.206635    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334282    2.497259   20.036205    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628842    4.777761   19.632236    ( 0.0000,  0.0000,  0.0000)
 126 H     11.960875    4.818614   18.637387    ( 0.0000,  0.0000,  0.0000)
 127 H      8.658718    3.856073   19.657360    ( 0.0000,  0.0000,  0.0000)
 128 H     12.392349    1.584833   20.274700    ( 0.0000,  0.0000,  0.0000)
 129 H     12.331945    3.177026   20.310404    ( 0.0000,  0.0000,  0.0000)
 130 H      8.672523    5.508740   19.692078    ( 0.0000,  0.0000,  0.0000)
 131 H     15.008097    6.877036   18.609693    ( 0.0000,  0.0000,  0.0000)
 132 H     13.796877    6.749172   20.316513    ( 0.0000,  0.0000,  0.0000)
 133 H     10.776845    8.941059   19.633336    ( 0.0000,  0.0000,  0.0000)
 134 H     12.020880    8.902050   18.621784    ( 0.0000,  0.0000,  0.0000)
 135 H      8.619050    8.289994   19.689560    ( 0.0000,  0.0000,  0.0000)
 136 H      9.087815    9.339882   18.606555    ( 0.0000,  0.0000,  0.0000)
 137 H     12.298382    5.869544   20.178533    ( 0.0000,  0.0000,  0.0000)
 138 H     12.398268    7.611168   20.275951    ( 0.0000,  0.0000,  0.0000)
 139 O     15.255390    2.558297   19.585625    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728273    4.819643   19.605863    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206140    0.223900   19.574577    ( 0.0000,  0.0000,  0.0000)
 142 O     12.842132    2.392903   20.653093    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220759    6.847079   19.587452    ( 0.0000,  0.0000,  0.0000)
 144 O     11.810605    8.917565   19.596349    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253183    4.696057   19.564700    ( 0.0000,  0.0000,  0.0000)
 146 O     12.824176    6.745161   20.661253    ( 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  07:01:47  -5.09   +inf  -537.300387    3             
iter:   2  07:02:44  -6.27  -3.85  -537.299618    3             
iter:   3  07:03:41  -6.10  -4.00  -537.299474    3             
iter:   4  07:04:39  -6.21  -4.09  -537.299255    3             
iter:   5  07:05:36  -6.88  -4.23  -537.299136    2             
iter:   6  07:06:33  -6.71  -4.43  -537.299062    2             
iter:   7  07:07:30  -7.24  -4.50  -537.299083    2             
iter:   8  07:08:27  -6.97  -4.68  -537.299173    2             
iter:   9  07:09:24  -7.70  -4.72  -537.299117    2             

Converged after 9 iterations.

Dipole moment: (88.478724, -34.803571, -0.735095) |e|*Ang

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

Kinetic:       -1209.461060
Potential:     +906.314622
External:        +0.000000
XC:            -255.476219
Entropy (-ST):   -1.055229
Local:          +21.851155
--------------------------
Free energy:   -537.826731
Extrapolated:  -537.299117

Fermi level: -2.63622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.77557    0.40058
  0   592     -2.68756    0.31280
  0   593     -2.64355    0.25917
  0   594     -2.59102    0.19445

  1   591     -2.76812    0.39451
  1   592     -2.71393    0.34253
  1   593     -2.69682    0.32352
  1   594     -2.63885    0.25329


No gap

Forces in eV/Ang:
  0 Cu   -0.00082    0.00003    0.03667
  1 Cu   -0.00464   -0.00036    0.04765
  2 Cu    0.00107   -0.00805    0.04098
  3 Cu    0.00685   -0.00143    0.02652
  4 Cu   -0.01743   -0.02349   -0.12282
  5 Cu   -0.00732    0.02937    0.03717
  6 Cu    0.02690   -0.00848   -0.02642
  7 Cu   -0.01080    0.00407   -0.07768
  8 Cu    0.00000   -0.00006    0.00123
  9 Cu   -0.00086   -0.00014    0.00498
 10 Cu   -0.00127    0.00040    0.00172
 11 Cu   -0.00087    0.00020    0.00145
 12 Cu    0.00096    0.00178    0.00219
 13 Cu   -0.00170   -0.00015    0.00049
 14 Cu   -0.00201    0.00029    0.00159
 15 Cu   -0.00137    0.00169    0.00059
 16 Cu   -0.00052    0.00481    0.04734
 17 Cu    0.00867    0.00031    0.03605
 18 Cu    0.00758    0.00157    0.03593
 19 Cu   -0.00523   -0.00349    0.03370
 20 Cu   -0.01624   -0.04168   -0.05015
 21 Cu   -0.00373    0.02176   -0.10617
 22 Cu   -0.00802   -0.00369   -0.04848
 23 Cu   -0.00036   -0.00015    0.00168
 24 Cu   -0.00026    0.00024   -0.00006
 25 Cu    0.00151   -0.00002    0.00072
 26 Cu    0.00231   -0.00089    0.00088
 27 Cu    0.00250    0.00144    0.00494
 28 Cu    0.00120   -0.00064    0.00387
 29 Cu    0.00007    0.00009    0.00415
 30 Cu    0.00585    0.00247    0.04538
 31 Cu    0.00358   -0.00456    0.04891
 32 Cu    0.00829    0.01837   -0.09262
 33 Cu   -0.00423   -0.02094   -0.09449
 34 Cu   -0.00039    0.00032   -0.00075
 35 Cu    0.00120    0.00092    0.00081
 36 Cu    0.00067   -0.00074    0.00236
 37 Cu    0.00244   -0.00049    0.00244
 38 Cu   -0.00478    0.00823    0.03970
 39 Cu   -0.00368    0.00648    0.05181
 40 Cu   -0.01016   -0.00152   -0.11117
 41 Cu    0.00766   -0.00673   -0.08865
 42 Cu    0.00781    0.00658   -0.06940
 43 Cu   -0.00014   -0.00085    0.00210
 44 Cu   -0.00054    0.00055    0.00096
 45 Cu   -0.00012   -0.00131    0.00312
 46 Cu    0.00079   -0.00197    0.00036
 47 Cu   -0.00048    0.00056   -0.00033
 48 H    -0.00248   -0.00065    0.00258
 49 H     0.00037    0.00007    0.00017
 50 H    -0.00105   -0.00080    0.00219
 51 H    -0.00716   -0.00074    0.00620
 52 H     0.00331    0.00182    0.01162
 53 H     0.00462    0.00736   -0.00606
 54 H     0.00039   -0.00229   -0.00648
 55 H    -0.00030    0.00294    0.00259
 56 H     0.00606   -0.00819    0.00257
 57 H     0.00147   -0.00277   -0.00047
 58 H    -0.00068    0.00114    0.00578
 59 H    -0.00373    0.00162   -0.00315
 60 H    -0.00130    0.00021    0.00025
 61 H     0.00017    0.00258   -0.00604
 62 H     0.00449    0.01050   -0.00427
 63 H    -0.00067    0.00361   -0.01590
 64 H    -0.00484   -0.00822   -0.00313
 65 H     0.00302   -0.00356    0.00138
 66 O     0.00816   -0.00317   -0.00040
 67 O     0.00576    0.00017   -0.01757
 68 O     0.00205   -0.01312    0.02093
 69 O    -0.01061    0.00918   -0.00480
 70 O     0.00964    0.00048   -0.00936
 71 O     0.00411    0.00230    0.00430
 72 O    -0.00435   -0.01423    0.01084
 73 O    -0.00278    0.01505    0.00628
 74 Cu    0.00024    0.00047    0.04029
 75 Cu   -0.00498   -0.00312    0.04645
 76 Cu   -0.00088   -0.00374    0.03884
 77 Cu    0.00186   -0.00603    0.02300
 78 Cu   -0.04200   -0.00769   -0.09039
 79 Cu   -0.01307    0.03388    0.03066
 80 Cu    0.00385   -0.02425   -0.07652
 81 Cu   -0.01307    0.00268   -0.09004
 82 Cu    0.00127   -0.00076    0.00243
 83 Cu    0.00069    0.00065    0.00288
 84 Cu   -0.00039   -0.00087    0.00400
 85 Cu   -0.00030   -0.00082    0.00199
 86 Cu    0.00053    0.00005   -0.00069
 87 Cu   -0.00147   -0.00129    0.00020
 88 Cu   -0.00069   -0.00210    0.00038
 89 Cu    0.00086   -0.00083    0.00190
 90 Cu   -0.00007    0.00459    0.04847
 91 Cu    0.01037   -0.00027    0.03837
 92 Cu    0.00567    0.00513    0.03703
 93 Cu   -0.00569   -0.00095    0.03174
 94 Cu   -0.01228   -0.04112   -0.05246
 95 Cu   -0.00078    0.02261   -0.10428
 96 Cu   -0.01950    0.00520   -0.09603
 97 Cu   -0.00024    0.00005    0.00267
 98 Cu   -0.00063    0.00020    0.00343
 99 Cu   -0.00069   -0.00049    0.00032
100 Cu   -0.00044    0.00069   -0.00015
101 Cu   -0.00132   -0.00209   -0.00107
102 Cu   -0.00270   -0.00048    0.00308
103 Cu   -0.00072    0.00151    0.00131
104 Cu   -0.00058    0.00113    0.04232
105 Cu    0.00081    0.00006    0.05159
106 Cu    0.00917    0.01503   -0.09447
107 Cu   -0.00225   -0.00547   -0.04668
108 Cu   -0.00000   -0.00043    0.00251
109 Cu    0.00012    0.00009    0.00354
110 Cu    0.00111    0.00065    0.00216
111 Cu    0.00116    0.00015   -0.00121
112 Cu   -0.00367    0.00734    0.03914
113 Cu   -0.00227    0.00488    0.05009
114 Cu   -0.01091   -0.03027   -0.08073
115 Cu    0.00692   -0.00756   -0.09136
116 Cu   -0.00270   -0.00037   -0.03653
117 Cu    0.00057    0.00065    0.00237
118 Cu    0.00017    0.00011    0.00505
119 Cu   -0.00101   -0.00018    0.00480
120 Cu   -0.00124    0.00207   -0.00088
121 Cu    0.00223   -0.00147    0.00178
122 H    -0.00415    0.00532   -0.00210
123 H    -0.00033    0.00126    0.00033
124 H     0.00221    0.00276   -0.00258
125 H     0.00181    0.00139   -0.00472
126 H    -0.00431    0.01861    0.00180
127 H     0.00240    0.00234    0.00001
128 H    -0.00235    0.00880   -0.00679
129 H     0.00694   -0.00502   -0.00190
130 H     0.00157    0.00098    0.00057
131 H    -0.00234   -0.00006    0.00395
132 H    -0.00160    0.00438   -0.00450
133 H     0.01704    0.00185   -0.00434
134 H    -0.00233   -0.00174   -0.00450
135 H    -0.00404   -0.00613    0.00083
136 H     0.00176   -0.00359    0.01011
137 H     0.00615    0.00685    0.00346
138 H     0.00264    0.00630   -0.00322
139 O     0.00105    0.00048   -0.00161
140 O     0.00652   -0.01078    0.00293
141 O     0.00202    0.00667   -0.01160
142 O    -0.00291    0.01611   -0.00011
143 O    -0.00244    0.00815    0.00321
144 O    -0.01753    0.00002    0.01256
145 O    -0.00255   -0.00251    0.00118
146 O    -0.00630    0.00025    0.00273

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   330.345   330.343   0.4% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                   2554.072  2554.072   3.3% ||
Hamiltonian:                               221.824     1.479   0.0% |
 Atomic:                                    18.933     0.125   0.0% |
  XC Correction:                            18.808    18.808   0.0% |
 Calculate atomic Hamiltonians:            157.442   157.442   0.2% |
 Communicate:                                4.771     4.771   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.375     0.375   0.0% |
 XC 3D grid:                                38.824    38.824   0.1% |
LCAO initialization:                        86.727     0.164   0.0% |
 LCAO eigensolver:                           8.859     0.004   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 7.352     7.352   0.0% |
  Orbital Layouts:                           1.324     1.324   0.0% |
  Potential matrix:                          0.122     0.122   0.0% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                              74.617    74.617   0.1% |
 Set positions (LCAO WFS):                   3.087     2.607   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.209     0.209   0.0% |
  mktci:                                     0.264     0.264   0.0% |
PWDescriptor:                                0.136     0.136   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               73827.499    19.444   0.0% |
 Davidson:                               66573.040 21230.301  27.4% |----------|
  Apply H:                                3459.822  3359.876   4.3% |-|
   HMM T:                                   99.946    99.946   0.1% |
  Subspace diag:                          8913.298     0.198   0.0% |
   calc_h_matrix:                         5060.287  1695.509   2.2% ||
    Apply H:                              3364.778  3264.182   4.2% |-|
     HMM T:                                100.596   100.596   0.1% |
   diagonalize:                            540.338   540.338   0.7% |
   rotate_psi:                            3312.475  3312.475   4.3% |-|
  calc. matrices:                        19510.720 12773.542  16.5% |------|
   Apply H:                               6737.178  6535.846   8.4% |--|
    HMM T:                                 201.332   201.332   0.3% |
  diagonalize:                            6704.419  6704.419   8.6% |--|
  rotate_psi:                             6754.480  6754.480   8.7% |--|
 Density:                                 3880.529     0.036   0.0% |
  Atomic density matrices:                  23.596    23.596   0.0% |
  Mix:                                    2115.297  2115.297   2.7% ||
  Multipole moments:                         1.653     1.653   0.0% |
  Pseudo density:                         1739.947  1739.913   2.2% ||
   Symmetrize density:                       0.034     0.034   0.0% |
 Hamiltonian:                             2770.257    18.471   0.0% |
  Atomic:                                  237.811     1.629   0.0% |
   XC Correction:                          236.182   236.182   0.3% |
  Calculate atomic Hamiltonians:          1962.570  1962.570   2.5% ||
  Communicate:                              57.769    57.769   0.1% |
  Poisson:                                   4.610     4.610   0.0% |
  XC 3D grid:                              489.027   489.027   0.6% |
 Orthonormalize:                           584.228     0.024   0.0% |
  calc_s_matrix:                            64.341    64.341   0.1% |
  inverse-cholesky:                         23.312    23.312   0.0% |
  projections:                             376.151   376.151   0.5% |
  rotate_psi_s:                            120.400   120.400   0.2% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     509.898   509.898   0.7% |
-------------------------------------------------------------------
Total:                                             77530.573 100.0%

Date: Sun Aug 29 07:09:51 2021
