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

User:   hhkri@c126.nifl.fysik.dtu.dk
Date:   Sun Sep 12 21:46:22 2021
Arch:   x86_64
Pid:    147910
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:  40

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: -4355125.188920

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: 377.16 MiB
  Calculator: 2892.58 MiB
    Density: 39.85 MiB
      Arrays: 14.40 MiB
      Localized functions: 19.91 MiB
      Mixer: 5.54 MiB
    Hamiltonian: 9.95 MiB
      Arrays: 9.41 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.54 MiB
    Wavefunctions: 2842.78 MiB
      Arrays psit_nG: 1361.22 MiB
      Eigensolver: 1448.77 MiB
      Projections: 2.29 MiB
      Projectors: 2.19 MiB
      PW-descriptor: 28.30 MiB

Total number of cores used: 40
Parallelization over k-points: 4
Domain decomposition: 2 x 1 x 5

Number of atoms: 145
Number of atomic orbitals: 961
Number of bands in calculation: 715
Bands to converge: occupied states only
Number of valence electrons: 1185

... initialized

Initializing position-dependent things.

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

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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                   |  
 |    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      6.812679    2.515451   20.011411    ( 0.0000,  0.0000,  0.0000)
  50 H      3.054424    4.630178   19.727741    ( 0.0000,  0.0000,  0.0000)
  51 H      4.202889    4.645494   18.640588    ( 0.0000,  0.0000,  0.0000)
  52 H      0.714591    3.801566   19.692601    ( 0.0000,  0.0000,  0.0000)
  53 H      1.388438    4.684788   18.559652    ( 0.0000,  0.0000,  0.0000)
  54 H      4.850100    1.618039   20.306793    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828428    3.197596   20.340888    ( 0.0000,  0.0000,  0.0000)
  56 H      0.373059    5.989762   19.674019    ( 0.0000,  0.0000,  0.0000)
  57 H      7.472468    6.938617   18.615653    ( 0.0000,  0.0000,  0.0000)
  58 H      6.752124    6.913765   20.054684    ( 0.0000,  0.0000,  0.0000)
  59 H      3.069205    9.070873   19.677577    ( 0.0000,  0.0000,  0.0000)
  60 H      4.246873    9.095328   18.622850    ( 0.0000,  0.0000,  0.0000)
  61 H      0.811672    8.265227   19.722678    ( 0.0000,  0.0000,  0.0000)
  62 H      1.265125    9.237184   18.586324    ( 0.0000,  0.0000,  0.0000)
  63 H      4.854141    6.059047   20.310766    ( 0.0000,  0.0000,  0.0000)
  64 H      4.848030    7.649726   20.319555    ( 0.0000,  0.0000,  0.0000)
  65 O      7.736985    2.560630   19.560510    ( 0.0000,  0.0000,  0.0000)
  66 O      4.059643    4.655983   19.624432    ( 0.0000,  0.0000,  0.0000)
  67 O      1.320878    0.223037   19.577370    ( 0.0000,  0.0000,  0.0000)
  68 O      5.349089    2.407878   20.663900    ( 0.0000,  0.0000,  0.0000)
  69 O      7.699683    6.955448   19.584165    ( 0.0000,  0.0000,  0.0000)
  70 O      4.077780    9.091187   19.602920    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305231    4.665604   19.555639    ( 0.0000,  0.0000,  0.0000)
  72 O      5.363636    6.854719   20.650372    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.847041    1.487813   14.206084    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.147525    3.699437   14.190539    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.450333    1.485605   14.194000    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.721581    3.699578   14.169359    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.995968    4.447328   16.316870    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.704999    2.207657   16.314741    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.422080    4.450957   16.237600    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.144897    2.204137   16.267057    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.442645    5.933681   14.183716    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.725902    8.155110   14.178740    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006487    5.910009   14.198858    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.290603    8.155300   14.171644    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291206    6.658431   16.252517    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.002767    8.860421   16.273673    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.720109    6.663071   16.283959    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.010994    1.471463   14.189730    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.290859    3.696535   14.180937    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.881420    4.454560   16.302745    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.290061    2.208931   16.361130    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.870582    5.921760   14.190069    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.151991    8.152683   14.167993    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.434392    8.889785   16.247863    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.153630    6.681282   16.269947    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.856193    8.883973   16.241346    ( 0.0000,  0.0000,  0.0000)
 121 H      8.220554    1.749162   19.874916    ( 0.0000,  0.0000,  0.0000)
 122 H     14.334282    2.497259   20.036205    ( 0.0000,  0.0000,  0.0000)
 123 H     10.628842    4.777761   19.632236    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960875    4.818614   18.637387    ( 0.0000,  0.0000,  0.0000)
 125 H      8.658718    3.856073   19.657360    ( 0.0000,  0.0000,  0.0000)
 126 H     12.392349    1.584833   20.274700    ( 0.0000,  0.0000,  0.0000)
 127 H     12.331945    3.177026   20.310404    ( 0.0000,  0.0000,  0.0000)
 128 H      8.672523    5.508740   19.692078    ( 0.0000,  0.0000,  0.0000)
 129 H     15.008097    6.877036   18.609693    ( 0.0000,  0.0000,  0.0000)
 130 H     13.796877    6.749172   20.316513    ( 0.0000,  0.0000,  0.0000)
 131 H     10.776845    8.941059   19.633336    ( 0.0000,  0.0000,  0.0000)
 132 H     12.020880    8.902050   18.621784    ( 0.0000,  0.0000,  0.0000)
 133 H      8.619050    8.289994   19.689560    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087815    9.339882   18.606555    ( 0.0000,  0.0000,  0.0000)
 135 H     12.298382    5.869544   20.178533    ( 0.0000,  0.0000,  0.0000)
 136 H     12.398268    7.611168   20.275951    ( 0.0000,  0.0000,  0.0000)
 137 O     15.255390    2.558297   19.585625    ( 0.0000,  0.0000,  0.0000)
 138 O     11.728273    4.819643   19.605863    ( 0.0000,  0.0000,  0.0000)
 139 O      9.206140    0.223900   19.574577    ( 0.0000,  0.0000,  0.0000)
 140 O     12.842132    2.392903   20.653093    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220759    6.847079   19.587452    ( 0.0000,  0.0000,  0.0000)
 142 O     11.810605    8.917565   19.596349    ( 0.0000,  0.0000,  0.0000)
 143 O      9.253183    4.696057   19.564700    ( 0.0000,  0.0000,  0.0000)
 144 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  21:48:48  +0.54   +inf  -626.803991    3             
iter:   2  21:49:38  -1.43  -1.13  -603.058239    37            
iter:   3  21:50:28  -0.73  -1.17  -721.207690    39            
iter:   4  21:51:18  -0.34  -1.07  -644.277772    39            
iter:   5  21:52:09  -1.64  -1.39  -575.928700    35            
iter:   6  21:52:59  -1.74  -1.52  -547.444839    4             
iter:   7  21:53:49  -1.29  -1.65  -552.080397    37            
iter:   8  21:54:39  -1.58  -1.57  -540.364388    35            
iter:   9  21:55:29  -1.51  -1.75  -532.031039    36            
iter:  10  21:56:19  -2.41  -1.97  -532.659864    4             
iter:  11  21:57:09  -2.09  -1.99  -531.259201    36            
iter:  12  21:57:59  -2.67  -2.15  -530.734992    4             
iter:  13  21:58:49  -3.42  -2.51  -530.291650    4             
iter:  14  21:59:39  -3.57  -2.66  -530.192553    3             
iter:  15  22:00:29  -3.82  -2.75  -530.170284    3             
iter:  16  22:01:19  -4.64  -3.02  -530.162361    3             
iter:  17  22:02:10  -4.43  -3.12  -530.153236    3             
iter:  18  22:03:00  -4.85  -3.25  -530.154944    2             
iter:  19  22:03:50  -4.99  -3.35  -530.153399    3             
iter:  20  22:04:41  -5.34  -3.59  -530.153155    3             
iter:  21  22:05:31  -6.50  -3.57  -530.152791    2             
iter:  22  22:06:21  -5.73  -3.60  -530.151298    3             
iter:  23  22:07:11  -5.89  -3.76  -530.150966    3             
iter:  24  22:08:01  -5.99  -3.91  -530.151311    2             
iter:  25  22:08:51  -5.51  -3.89  -530.150891    3             
iter:  26  22:09:41  -6.35  -4.01  -530.150625    2             
iter:  27  22:10:31  -6.66  -4.27  -530.150729    2             
iter:  28  22:11:21  -7.12  -4.51  -530.150801    2             
iter:  29  22:12:11  -7.28  -4.60  -530.150742    2             
iter:  30  22:13:01  -8.17  -4.70  -530.150742    2             

Converged after 30 iterations.

Dipole moment: (88.451628, -34.810354, -0.722305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.097677
Potential:     +911.014089
External:        +0.000000
XC:            -249.305748
Entropy (-ST):   -1.112710
Local:          +21.794950
--------------------------
Free energy:   -530.707097
Extrapolated:  -530.150742

Fermi level: -2.63449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.73985    0.37074
  0   591     -2.70968    0.33980
  0   592     -2.65139    0.27108
  0   593     -2.60092    0.20843

  1   590     -2.72278    0.35371
  1   591     -2.69821    0.32706
  1   592     -2.68685    0.31399
  1   593     -2.65340    0.27357


No gap

Forces in eV/Ang:
  0 Cu    0.00215    0.00317    0.04440
  1 Cu   -0.00367    0.00554    0.04231
  2 Cu    0.00156   -0.00091    0.04757
  3 Cu    0.00567    0.00645    0.04988
  4 Cu   -0.00327   -0.02443   -0.09685
  5 Cu   -0.01014    0.03121   -0.00658
  6 Cu    0.02619   -0.00534   -0.03612
  7 Cu   -0.00279    0.00903   -0.04331
  8 Cu    0.06999   -0.02208   -0.04225
  9 Cu   -0.00855    0.00691   -0.02032
 10 Cu   -0.07917   -0.03175   -0.06292
 11 Cu    0.06146   -0.02709    0.17820
 12 Cu    0.00010   -0.06738   -0.13286
 13 Cu    0.07027    0.03484   -0.14240
 14 Cu    0.12560   -0.06375    0.04788
 15 Cu    0.01083    0.01443    0.04003
 16 Cu   -0.00211    0.00120    0.04469
 17 Cu   -0.00161    0.00328    0.04515
 18 Cu    0.00259   -0.00501    0.03849
 19 Cu    0.00227    0.00132    0.04173
 20 Cu   -0.01600   -0.03514   -0.06538
 21 Cu   -0.00165    0.00949   -0.07046
 22 Cu   -0.00724   -0.01624   -0.01600
 23 Cu   -0.01884    0.01161   -0.02700
 24 Cu    0.00405   -0.04393   -0.00173
 25 Cu    0.00652    0.06133   -0.07849
 26 Cu   -0.00465   -0.04138    0.00108
 27 Cu    0.00954    0.00791    0.02186
 28 Cu   -0.00234    0.11687    0.04181
 29 Cu   -0.00562    0.00034    0.03069
 30 Cu    0.00359   -0.00181    0.04426
 31 Cu    0.00258    0.00100    0.04039
 32 Cu    0.00352    0.02260   -0.06217
 33 Cu   -0.01619   -0.02206   -0.07913
 34 Cu    0.00084    0.06951    0.16856
 35 Cu   -0.05637   -0.02514    0.15515
 36 Cu   -0.10597   -0.04942    0.02989
 37 Cu   -0.05832    0.02539   -0.12397
 38 Cu    0.00177   -0.00123    0.04239
 39 Cu    0.00103    0.00370    0.04285
 40 Cu   -0.00610   -0.00003   -0.12328
 41 Cu    0.00367   -0.00608   -0.10308
 42 Cu    0.00602   -0.00059   -0.08878
 43 Cu    0.01449    0.00564   -0.02030
 44 Cu    0.00225    0.03972    0.01770
 45 Cu   -0.00769   -0.00678    0.02210
 46 Cu    0.00040   -0.01853   -0.00603
 47 Cu    0.00972   -0.00894    0.01521
 48 H     0.00369   -0.02127   -0.01423
 49 H    -0.02320   -0.00106    0.00428
 50 H    -0.00409   -0.00226    0.00553
 51 H     0.00873   -0.00322   -0.01908
 52 H     0.02076    0.03027   -0.01321
 53 H    -0.00619   -0.00575   -0.01101
 54 H    -0.00227   -0.00444    0.00021
 55 H     0.00087    0.00159    0.00088
 56 H    -0.00019   -0.00088   -0.00043
 57 H    -0.00261    0.00152    0.00416
 58 H    -0.00560    0.00193   -0.00349
 59 H     0.00101   -0.00192    0.00129
 60 H     0.00652    0.00079   -0.01154
 61 H     0.00136    0.00678   -0.00460
 62 H    -0.00293    0.00213   -0.01571
 63 H    -0.00736   -0.01077   -0.00398
 64 H     0.00258   -0.00391    0.00107
 65 O    -0.03896    0.02056   -0.07573
 66 O     0.00792   -0.00197    0.00288
 67 O     0.00173    0.00048    0.02173
 68 O     0.00536    0.00954   -0.01590
 69 O     0.01408   -0.00072   -0.00936
 70 O     0.00322    0.00571    0.00832
 71 O    -0.00824   -0.02175    0.01862
 72 O    -0.00011    0.01671    0.00702
 73 Cu    0.00043    0.00252    0.04640
 74 Cu   -0.00274    0.00380    0.04237
 75 Cu   -0.00049    0.00078    0.04395
 76 Cu    0.00129    0.00185    0.04628
 77 Cu   -0.02923   -0.00845   -0.06581
 78 Cu   -0.01745    0.03524   -0.01065
 79 Cu    0.00299   -0.02158   -0.08622
 80 Cu   -0.00487    0.00754   -0.05728
 81 Cu    0.07073   -0.02080   -0.04033
 82 Cu   -0.00500    0.00767   -0.02205
 83 Cu   -0.07477   -0.03144   -0.05882
 84 Cu    0.05866   -0.02880    0.17640
 85 Cu    0.00134   -0.07114   -0.13453
 86 Cu    0.07948    0.03762   -0.13351
 87 Cu    0.12887   -0.06721    0.04929
 88 Cu    0.01476    0.01074    0.03972
 89 Cu   -0.00143   -0.00031    0.04578
 90 Cu   -0.00097    0.00143    0.04923
 91 Cu    0.00119   -0.00174    0.03980
 92 Cu    0.00103    0.00272    0.04009
 93 Cu   -0.01262   -0.03420   -0.06964
 94 Cu    0.00099    0.01139   -0.06987
 95 Cu   -0.01915   -0.00691   -0.06422
 96 Cu   -0.01876    0.01108   -0.02575
 97 Cu    0.00398   -0.04443    0.00159
 98 Cu    0.00275    0.06213   -0.07919
 99 Cu   -0.00752   -0.04104    0.00063
100 Cu    0.00697    0.00335    0.01993
101 Cu   -0.00614    0.11639    0.03926
102 Cu   -0.00570    0.00078    0.02814
103 Cu   -0.00232   -0.00179    0.04326
104 Cu   -0.00022    0.00635    0.04267
105 Cu    0.00398    0.01912   -0.06536
106 Cu   -0.01564   -0.00597   -0.03023
107 Cu    0.00105    0.06870    0.16932
108 Cu   -0.05548   -0.02549    0.15477
109 Cu   -0.10406   -0.04774    0.02376
110 Cu   -0.06351    0.02705   -0.12426
111 Cu    0.00223   -0.00043    0.04327
112 Cu    0.00103    0.00436    0.03999
113 Cu   -0.00733   -0.02855   -0.09167
114 Cu    0.00309   -0.00730   -0.10614
115 Cu   -0.00498   -0.00766   -0.05442
116 Cu    0.01476    0.00734   -0.01982
117 Cu    0.00323    0.03801    0.02215
118 Cu   -0.00731   -0.00415    0.02264
119 Cu   -0.00184   -0.01507   -0.00743
120 Cu    0.01502   -0.01112    0.01689
121 H     0.00189   -0.01754   -0.02200
122 H    -0.01794    0.00221   -0.00526
123 H     0.01543   -0.00017   -0.00532
124 H     0.00290    0.01055   -0.02845
125 H     0.01523    0.02459   -0.00496
126 H    -0.00181    0.00473   -0.01120
127 H     0.00686    0.00405   -0.00646
128 H    -0.00200    0.00296   -0.00115
129 H    -0.00089    0.00127    0.00282
130 H    -0.00316    0.00497   -0.00715
131 H     0.02298    0.00266   -0.00263
132 H     0.00431    0.00398   -0.01048
133 H    -0.00843   -0.00954    0.00059
134 H    -0.00091   -0.00682    0.00812
135 H     0.00230    0.00289    0.00059
136 H     0.00127    0.00646   -0.00588
137 O    -0.04651    0.02258   -0.08995
138 O    -0.00457   -0.01118    0.02400
139 O    -0.00179    0.01834   -0.01060
140 O     0.01065    0.01478   -0.00547
141 O     0.00089    0.01228    0.00561
142 O    -0.02333    0.00392    0.01611
143 O    -0.01449   -0.01491    0.00434
144 O    -0.00681   -0.00064    0.00597

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          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                   |  
 |    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     1.145278    1.484278   14.199710    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441894    3.694620   14.169601    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733406    1.481951   14.191478    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015726    3.696839   14.189380    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277272    4.438810   16.299369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999479    2.212075   16.306749    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707604    4.441498   16.247718    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431493    2.209572   16.274883    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725937    5.933336   14.181665    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013767    8.150673   14.180025    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291841    5.914910   14.189823    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578530    8.151944   14.169299    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574605    6.662051   16.239093    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287509    8.875111   16.272659    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999498    6.661003   16.281634    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301666    1.482143   14.209234    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582029    3.697701   14.219373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152850    4.444801   16.232788    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574415    2.209629   16.368600    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158733    5.931289   14.170971    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441131    8.155287   14.172717    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716175    8.888319   16.250273    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432231    6.671867   16.276506    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146233    8.883583   16.245644    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319462    1.715689   19.820408    ( 0.0000,  0.0000,  0.0000)
  49 H      6.810359    2.515345   20.011839    ( 0.0000,  0.0000,  0.0000)
  50 H      3.054015    4.629952   19.728294    ( 0.0000,  0.0000,  0.0000)
  51 H      4.203762    4.645172   18.638680    ( 0.0000,  0.0000,  0.0000)
  52 H      0.716667    3.804593   19.691280    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387819    4.684213   18.558551    ( 0.0000,  0.0000,  0.0000)
  54 H      4.849873    1.617595   20.306814    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828515    3.197755   20.340976    ( 0.0000,  0.0000,  0.0000)
  56 H      0.373040    5.989674   19.673976    ( 0.0000,  0.0000,  0.0000)
  57 H      7.472207    6.938769   18.616069    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751564    6.913958   20.054335    ( 0.0000,  0.0000,  0.0000)
  59 H      3.069306    9.070681   19.677706    ( 0.0000,  0.0000,  0.0000)
  60 H      4.247525    9.095407   18.621696    ( 0.0000,  0.0000,  0.0000)
  61 H      0.811808    8.265905   19.722218    ( 0.0000,  0.0000,  0.0000)
  62 H      1.264832    9.237397   18.584753    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853405    6.057970   20.310368    ( 0.0000,  0.0000,  0.0000)
  64 H      4.848288    7.649335   20.319662    ( 0.0000,  0.0000,  0.0000)
  65 O      7.733089    2.562686   19.552937    ( 0.0000,  0.0000,  0.0000)
  66 O      4.060435    4.655786   19.624720    ( 0.0000,  0.0000,  0.0000)
  67 O      1.321051    0.223085   19.579543    ( 0.0000,  0.0000,  0.0000)
  68 O      5.349625    2.408832   20.662310    ( 0.0000,  0.0000,  0.0000)
  69 O      7.701091    6.955376   19.583229    ( 0.0000,  0.0000,  0.0000)
  70 O      4.078102    9.091758   19.603752    ( 0.0000,  0.0000,  0.0000)
  71 O      1.304407    4.663429   19.557501    ( 0.0000,  0.0000,  0.0000)
  72 O      5.363625    6.856390   20.651074    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.854114    1.485733   14.202051    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.147025    3.700204   14.188334    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.442856    1.482461   14.188118    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.727447    3.696698   14.186999    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.996102    4.440214   16.303417    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.712947    2.211419   16.301390    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.434967    4.444236   16.242529    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.146373    2.205211   16.271029    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.440769    5.934789   14.181141    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.726300    8.150667   14.178899    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006762    5.916222   14.190939    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.289851    8.151196   14.171707    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291903    6.658766   16.254510    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.002153    8.872060   16.277599    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.719539    6.663149   16.286773    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.011099    1.478333   14.206662    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.285311    3.693986   14.196414    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.871014    4.449786   16.305121    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.283710    2.211636   16.348704    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.872058    5.922494   14.188087    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152314    8.156484   14.170208    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.433661    8.889370   16.250127    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.153446    6.679775   16.269204    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.857695    8.882861   16.243035    ( 0.0000,  0.0000,  0.0000)
 121 H      8.220743    1.747408   19.872716    ( 0.0000,  0.0000,  0.0000)
 122 H     14.332488    2.497480   20.035679    ( 0.0000,  0.0000,  0.0000)
 123 H     10.630385    4.777744   19.631704    ( 0.0000,  0.0000,  0.0000)
 124 H     11.961165    4.819669   18.634542    ( 0.0000,  0.0000,  0.0000)
 125 H      8.660241    3.858532   19.656864    ( 0.0000,  0.0000,  0.0000)
 126 H     12.392168    1.585306   20.273580    ( 0.0000,  0.0000,  0.0000)
 127 H     12.332631    3.177431   20.309758    ( 0.0000,  0.0000,  0.0000)
 128 H      8.672323    5.509036   19.691963    ( 0.0000,  0.0000,  0.0000)
 129 H     15.008008    6.877163   18.609975    ( 0.0000,  0.0000,  0.0000)
 130 H     13.796561    6.749669   20.315798    ( 0.0000,  0.0000,  0.0000)
 131 H     10.779143    8.941325   19.633073    ( 0.0000,  0.0000,  0.0000)
 132 H     12.021311    8.902448   18.620736    ( 0.0000,  0.0000,  0.0000)
 133 H      8.618207    8.289040   19.689619    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087724    9.339200   18.607367    ( 0.0000,  0.0000,  0.0000)
 135 H     12.298612    5.869833   20.178592    ( 0.0000,  0.0000,  0.0000)
 136 H     12.398395    7.611814   20.275363    ( 0.0000,  0.0000,  0.0000)
 137 O     15.250739    2.560555   19.576630    ( 0.0000,  0.0000,  0.0000)
 138 O     11.727816    4.818525   19.608263    ( 0.0000,  0.0000,  0.0000)
 139 O      9.205961    0.225734   19.573517    ( 0.0000,  0.0000,  0.0000)
 140 O     12.843197    2.394381   20.652546    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220848    6.848307   19.588013    ( 0.0000,  0.0000,  0.0000)
 142 O     11.808272    8.917957   19.597960    ( 0.0000,  0.0000,  0.0000)
 143 O      9.251734    4.694566   19.565134    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823495    6.745097   20.661850    ( 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  22:14:28  -2.94   +inf  -530.346235    3             
iter:   2  22:15:18  -4.01  -2.87  -530.250034    3             
iter:   3  22:16:07  -4.29  -2.90  -530.215088    3             
iter:   4  22:16:57  -3.80  -3.08  -530.192797    3             
iter:   5  22:17:47  -4.77  -3.39  -530.182361    3             
iter:   6  22:18:37  -5.07  -3.59  -530.180994    3             
iter:   7  22:19:27  -5.55  -3.68  -530.180463    2             
iter:   8  22:20:17  -5.75  -3.88  -530.180468    2             
iter:   9  22:21:07  -5.91  -3.98  -530.179786    2             
iter:  10  22:21:57  -5.98  -4.17  -530.179793    2             
iter:  11  22:22:47  -6.60  -4.22  -530.179858    2             
iter:  12  22:23:37  -6.81  -4.36  -530.179779    2             
iter:  13  22:24:26  -7.01  -4.48  -530.179773    2             
iter:  14  22:25:16  -7.03  -4.58  -530.179749    2             
iter:  15  22:26:06  -7.65  -4.71  -530.179740    2             

Converged after 15 iterations.

Dipole moment: (89.298913, -35.820705, -0.724345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1214.552839
Potential:     +912.168995
External:        +0.000000
XC:            -249.031715
Entropy (-ST):   -1.112498
Local:          +21.792067
--------------------------
Free energy:   -530.735989
Extrapolated:  -530.179740

Fermi level: -2.63697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74186    0.37028
  0   591     -2.71364    0.34141
  0   592     -2.65206    0.26883
  0   593     -2.60335    0.20836

  1   590     -2.72403    0.35243
  1   591     -2.70260    0.32922
  1   592     -2.68987    0.31462
  1   593     -2.65586    0.27355


No gap

Forces in eV/Ang:
  0 Cu    0.00213    0.00442    0.04328
  1 Cu   -0.00349    0.00591    0.04096
  2 Cu    0.00185    0.00040    0.04630
  3 Cu    0.00579    0.00677    0.04777
  4 Cu    0.01480   -0.01084   -0.07937
  5 Cu   -0.01270    0.02454   -0.03383
  6 Cu    0.02390   -0.00468    0.00290
  7 Cu    0.01424    0.01471   -0.02241
  8 Cu    0.02045   -0.01418   -0.01988
  9 Cu    0.00109    0.01745    0.01915
 10 Cu   -0.02458   -0.01687   -0.02934
 11 Cu   -0.00570    0.00244    0.02205
 12 Cu    0.00822    0.01554   -0.05306
 13 Cu   -0.00231   -0.00941   -0.06699
 14 Cu    0.01869   -0.01670    0.02671
 15 Cu    0.00708    0.00941    0.01289
 16 Cu   -0.00180    0.00002    0.04330
 17 Cu   -0.00202    0.00281    0.04374
 18 Cu    0.00225   -0.00569    0.03714
 19 Cu    0.00306    0.00096    0.04020
 20 Cu   -0.01550   -0.02601   -0.08454
 21 Cu   -0.00554   -0.01250   -0.05692
 22 Cu   -0.00299   -0.03387   -0.00839
 23 Cu   -0.00487   -0.01155    0.00506
 24 Cu    0.00626    0.00307    0.01615
 25 Cu    0.00275    0.02792   -0.03353
 26 Cu   -0.00437    0.00688    0.01353
 27 Cu   -0.01135    0.00714    0.00153
 28 Cu   -0.00256    0.03272    0.02893
 29 Cu    0.01229    0.00332    0.00763
 30 Cu    0.00384   -0.00143    0.04239
 31 Cu    0.00270    0.00128    0.03899
 32 Cu   -0.01138    0.02882   -0.03908
 33 Cu   -0.03188   -0.01245   -0.06702
 34 Cu    0.00608   -0.01075    0.03084
 35 Cu    0.00834   -0.00002    0.02867
 36 Cu   -0.00714   -0.01137    0.02310
 37 Cu    0.00775   -0.00411   -0.05823
 38 Cu    0.00228   -0.00191    0.04073
 39 Cu    0.00116    0.00269    0.04255
 40 Cu   -0.00282    0.00296   -0.12485
 41 Cu    0.00024   -0.00274   -0.10692
 42 Cu    0.00572   -0.00210   -0.10096
 43 Cu    0.00456   -0.00873    0.00356
 44 Cu   -0.00087    0.00102    0.00883
 45 Cu    0.00479    0.00473    0.00762
 46 Cu    0.00223   -0.04044   -0.00976
 47 Cu   -0.00195    0.00257    0.00578
 48 H    -0.13875    0.23032   -0.10022
 49 H     0.02581    0.01220   -0.04098
 50 H     0.04246   -0.00218   -0.00185
 51 H    -0.00577   -0.00150    0.06510
 52 H    -0.06966   -0.09089    0.01301
 53 H    -0.01236   -0.00604    0.09943
 54 H     0.01451    0.02508    0.00930
 55 H    -0.01565    0.02716   -0.01354
 56 H    -0.02079    0.02669    0.00613
 57 H    -0.00413    0.00182   -0.03763
 58 H     0.03071    0.00594   -0.01123
 59 H     0.00764   -0.00050    0.00269
 60 H    -0.00712    0.00156    0.06800
 61 H    -0.01625   -0.02271    0.01158
 62 H     0.00856   -0.00694    0.12429
 63 H     0.04543    0.07037    0.03055
 64 H    -0.02754    0.04727   -0.01783
 65 O     0.04634   -0.23195    0.08998
 66 O    -0.03067    0.00671   -0.07459
 67 O     0.00364    0.05040   -0.14363
 68 O    -0.00310   -0.05179    0.00703
 69 O    -0.03601   -0.00030    0.05606
 70 O     0.00611    0.00332   -0.07828
 71 O     0.10373    0.13741   -0.12983
 72 O    -0.01471   -0.12812   -0.01724
 73 Cu   -0.00006    0.00367    0.04561
 74 Cu   -0.00298    0.00427    0.04104
 75 Cu   -0.00039    0.00200    0.04315
 76 Cu    0.00106    0.00208    0.04449
 77 Cu   -0.01143    0.00469   -0.04827
 78 Cu   -0.02000    0.02844   -0.03587
 79 Cu    0.00129   -0.02045   -0.04569
 80 Cu    0.01212    0.01310   -0.03506
 81 Cu    0.02195   -0.01325   -0.01989
 82 Cu    0.00358    0.01617    0.01646
 83 Cu   -0.02182   -0.01669   -0.02685
 84 Cu   -0.00446    0.00173    0.02152
 85 Cu    0.00896    0.01301   -0.05825
 86 Cu    0.00178   -0.00884   -0.05920
 87 Cu    0.02092   -0.01789    0.03105
 88 Cu    0.01220    0.00876    0.01245
 89 Cu   -0.00147   -0.00150    0.04407
 90 Cu   -0.00153    0.00101    0.04745
 91 Cu    0.00048   -0.00249    0.03866
 92 Cu    0.00132    0.00247    0.03851
 93 Cu   -0.01292   -0.02517   -0.08905
 94 Cu   -0.00329   -0.01077   -0.05626
 95 Cu   -0.01543   -0.02604   -0.05503
 96 Cu   -0.00557   -0.01281    0.00563
 97 Cu    0.00528    0.00285    0.01583
 98 Cu    0.00019    0.02684   -0.03476
 99 Cu   -0.00624    0.00590    0.01396
100 Cu   -0.01281    0.00502    0.00205
101 Cu   -0.00451    0.03223    0.02909
102 Cu    0.01231    0.00323    0.00824
103 Cu   -0.00249   -0.00137    0.04103
104 Cu   -0.00020    0.00685    0.04093
105 Cu   -0.01173    0.02533   -0.04260
106 Cu   -0.02970    0.00294   -0.01913
107 Cu    0.00401   -0.01317    0.02838
108 Cu    0.00143   -0.00127    0.02115
109 Cu   -0.01494   -0.01516    0.01856
110 Cu    0.00775   -0.00515   -0.05538
111 Cu    0.00253   -0.00115    0.04198
112 Cu    0.00079    0.00341    0.04000
113 Cu   -0.00331   -0.02549   -0.09219
114 Cu   -0.00065   -0.00369   -0.10850
115 Cu   -0.00545   -0.00892   -0.06604
116 Cu    0.00403   -0.00659    0.00009
117 Cu    0.00093    0.00156    0.00890
118 Cu    0.00691    0.00673    0.01056
119 Cu    0.00307   -0.03850   -0.00887
120 Cu    0.00145    0.00165    0.00340
121 H    -0.11965    0.19533   -0.11845
122 H     0.00945    0.01570   -0.03749
123 H    -0.00050   -0.00601    0.00707
124 H    -0.04171    0.00721    0.16606
125 H    -0.07570   -0.08448    0.00457
126 H     0.02939    0.05377    0.01741
127 H    -0.00340    0.02852   -0.01347
128 H     0.00392   -0.02538   -0.00517
129 H    -0.00036    0.00531    0.00965
130 H    -0.01849    0.00030    0.00604
131 H    -0.10847    0.00683    0.00474
132 H    -0.02490    0.00666    0.10831
133 H     0.03367    0.05893   -0.01007
134 H    -0.01220    0.01640   -0.07932
135 H    -0.00622    0.00181    0.00942
136 H    -0.00274   -0.01111    0.00800
137 O     0.08341   -0.27450    0.06243
138 O     0.06804   -0.00146   -0.20223
139 O    -0.05234   -0.08366    0.09775
140 O    -0.02841   -0.06989   -0.00945
141 O     0.01777   -0.02904   -0.00667
142 O     0.16654   -0.00406   -0.11879
143 O     0.07547    0.14678   -0.00752
144 O     0.02110    0.02709   -0.02251

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          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                   |  
 |    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     1.157832    1.479513   14.191348    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440735    3.697466   14.168565    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.719055    1.475466   14.179050    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024289    3.693057   14.218222    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278143    4.430390   16.274054    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009706    2.216285   16.278563    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728261    4.430262   16.257631    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433843    2.212702   16.282188    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722623    5.933862   14.178169    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015022    8.144448   14.181448    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293100    5.926952   14.174640    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577383    8.146495   14.170868    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574843    6.663973   16.242509    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286893    8.895927   16.281898    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999940    6.661398   16.287000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302422    1.491378   14.237556    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.574499    3.693954   14.245470    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.136322    4.436256   16.239645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566534    2.212983   16.344072    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161367    5.931220   14.168317    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441375    8.161311   14.176272    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715527    8.887801   16.254358    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432523    6.664896   16.274592    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147478    8.882518   16.248510    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305571    1.736491   19.807859    ( 0.0000,  0.0000,  0.0000)
  49 H      6.809589    2.516458   20.008213    ( 0.0000,  0.0000,  0.0000)
  50 H      3.057824    4.629389   19.728925    ( 0.0000,  0.0000,  0.0000)
  51 H      4.204461    4.644538   18.642612    ( 0.0000,  0.0000,  0.0000)
  52 H      0.712511    3.799642   19.690666    ( 0.0000,  0.0000,  0.0000)
  53 H      1.385610    4.682728   18.567259    ( 0.0000,  0.0000,  0.0000)
  54 H      4.851045    1.619543   20.307813    ( 0.0000,  0.0000,  0.0000)
  55 H      4.827016    3.200820   20.339699    ( 0.0000,  0.0000,  0.0000)
  56 H      0.370847    5.992320   19.674549    ( 0.0000,  0.0000,  0.0000)
  57 H      7.471387    6.939185   18.612773    ( 0.0000,  0.0000,  0.0000)
  58 H      6.753925    6.914865   20.052646    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070251    9.070343   19.678178    ( 0.0000,  0.0000,  0.0000)
  60 H      4.247755    9.095687   18.627055    ( 0.0000,  0.0000,  0.0000)
  61 H      0.810320    8.264551   19.722739    ( 0.0000,  0.0000,  0.0000)
  62 H      1.265285    9.236993   18.595348    ( 0.0000,  0.0000,  0.0000)
  63 H      4.857037    6.063690   20.312954    ( 0.0000,  0.0000,  0.0000)
  64 H      4.845805    7.653671   20.317965    ( 0.0000,  0.0000,  0.0000)
  65 O      7.732109    2.541609   19.551020    ( 0.0000,  0.0000,  0.0000)
  66 O      4.058422    4.656190   19.617386    ( 0.0000,  0.0000,  0.0000)
  67 O      1.321687    0.228401   19.567833    ( 0.0000,  0.0000,  0.0000)
  68 O      5.350101    2.404863   20.660672    ( 0.0000,  0.0000,  0.0000)
  69 O      7.699441    6.955237   19.587669    ( 0.0000,  0.0000,  0.0000)
  70 O      4.079218    9.092954   19.596844    ( 0.0000,  0.0000,  0.0000)
  71 O      1.313974    4.674490   19.546762    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362079    6.845546   20.650325    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.866935    1.481254   14.193972    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.146652    3.703029   14.186762    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.429447    1.476040   14.176561    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.735721    3.692587   14.215518    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.997234    4.430971   16.277313    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.724974    2.216102   16.275340    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.456342    4.432362   16.253103    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.149843    2.207722   16.278242    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.437395    5.935106   14.177890    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.727442    8.144345   14.180783    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.007192    5.928272   14.175526    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.288082    8.145698   14.173253    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291607    6.659787   16.257693    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.000768    8.892753   16.286474    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.719971    6.663601   16.291822    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.011673    1.487197   14.234840    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.277194    3.690057   14.221672    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.853958    4.441096   16.310591    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.275056    2.215129   16.324429    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.874675    5.922902   14.185143    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152893    8.162308   14.174434    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.433291    8.889452   16.254598    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.153493    6.673522   16.267174    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.860084    8.881377   16.245904    ( 0.0000,  0.0000,  0.0000)
 121 H      8.208571    1.765124   19.857112    ( 0.0000,  0.0000,  0.0000)
 122 H     14.330800    2.499444   20.030994    ( 0.0000,  0.0000,  0.0000)
 123 H     10.632631    4.777093   19.631647    ( 0.0000,  0.0000,  0.0000)
 124 H     11.957257    4.821990   18.647586    ( 0.0000,  0.0000,  0.0000)
 125 H      8.654631    3.853403   19.656600    ( 0.0000,  0.0000,  0.0000)
 126 H     12.394956    1.591605   20.273723    ( 0.0000,  0.0000,  0.0000)
 127 H     12.333299    3.181001   20.307394    ( 0.0000,  0.0000,  0.0000)
 128 H      8.672433    5.506834   19.691254    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007837    6.877905   18.611399    ( 0.0000,  0.0000,  0.0000)
 130 H     13.794167    6.750440   20.315361    ( 0.0000,  0.0000,  0.0000)
 131 H     10.771278    8.942433   19.633174    ( 0.0000,  0.0000,  0.0000)
 132 H     12.019361    8.903733   18.630447    ( 0.0000,  0.0000,  0.0000)
 133 H      8.620454    8.293752   19.688658    ( 0.0000,  0.0000,  0.0000)
 134 H      9.086320    9.339891   18.600323    ( 0.0000,  0.0000,  0.0000)
 135 H     12.298308    5.870452   20.179661    ( 0.0000,  0.0000,  0.0000)
 136 H     12.398300    7.611621   20.275320    ( 0.0000,  0.0000,  0.0000)
 137 O     15.252492    2.535352   19.569728    ( 0.0000,  0.0000,  0.0000)
 138 O     11.734217    4.816709   19.590791    ( 0.0000,  0.0000,  0.0000)
 139 O      9.200248    0.219761   19.582112    ( 0.0000,  0.0000,  0.0000)
 140 O     12.841827    2.389309   20.650748    ( 0.0000,  0.0000,  0.0000)
 141 O     15.222830    6.847114   19.588155    ( 0.0000,  0.0000,  0.0000)
 142 O     11.822128    8.918119   19.587997    ( 0.0000,  0.0000,  0.0000)
 143 O      9.257431    4.707621   19.564997    ( 0.0000,  0.0000,  0.0000)
 144 O     12.824677    6.747820   20.660395    ( 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  22:27:32  -2.30   +inf  -532.015300    4             
iter:   2  22:28:22  -2.52  -2.22  -531.257724    4             
iter:   3  22:29:12  -3.32  -2.31  -530.156651    3             
iter:   4  22:30:02  -3.43  -2.74  -530.055233    4             
iter:   5  22:30:51  -3.82  -2.95  -530.037356    3             
iter:   6  22:31:41  -4.22  -3.01  -530.012958    3             
iter:   7  22:32:31  -4.57  -3.17  -530.009061    2             
iter:   8  22:33:21  -4.91  -3.38  -530.006253    3             
iter:   9  22:34:11  -4.92  -3.58  -530.004909    2             
iter:  10  22:35:01  -5.59  -3.60  -530.002391    2             
iter:  11  22:35:51  -5.84  -3.81  -530.001933    2             
iter:  12  22:36:41  -5.53  -3.80  -530.001337    3             
iter:  13  22:37:31  -6.28  -3.99  -530.001265    3             
iter:  14  22:38:21  -6.46  -4.05  -530.001154    2             
iter:  15  22:39:11  -6.61  -4.26  -530.001208    2             
iter:  16  22:40:01  -7.03  -4.42  -530.001261    2             
iter:  17  22:40:51  -7.22  -4.55  -530.001214    2             
iter:  18  22:41:41  -7.42  -4.66  -530.001227    2             

Converged after 18 iterations.

Dipole moment: (90.147274, -37.646150, -0.682059) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1206.853889
Potential:     +906.667888
External:        +0.000000
XC:            -251.062922
Entropy (-ST):   -1.112076
Local:          +21.803734
--------------------------
Free energy:   -530.557265
Extrapolated:  -530.001227

Fermi level: -2.62003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.72545    0.37079
  0   591     -2.69925    0.34415
  0   592     -2.63200    0.26494
  0   593     -2.58670    0.20872

  1   590     -2.70546    0.35073
  1   591     -2.68961    0.33362
  1   592     -2.67304    0.31475
  1   593     -2.63678    0.27089


No gap

Forces in eV/Ang:
  0 Cu    0.00195    0.00386    0.04282
  1 Cu   -0.00226    0.00602    0.04612
  2 Cu    0.00190   -0.00021    0.04570
  3 Cu    0.00574    0.00574    0.04779
  4 Cu    0.03776    0.01109   -0.04962
  5 Cu   -0.01791    0.01130   -0.07992
  6 Cu    0.02048   -0.00526    0.06818
  7 Cu    0.04213    0.02052    0.00836
  8 Cu   -0.06638    0.01154    0.02193
  9 Cu    0.01294    0.01752    0.06964
 10 Cu    0.07397    0.02052    0.03572
 11 Cu   -0.11087    0.04848   -0.25424
 12 Cu    0.01900    0.14860    0.10946
 13 Cu   -0.12444   -0.07425    0.09836
 14 Cu   -0.14592    0.06276   -0.00441
 15 Cu   -0.00079   -0.00253   -0.03120
 16 Cu   -0.00205   -0.00053    0.04721
 17 Cu   -0.00260    0.00331    0.04310
 18 Cu    0.00264   -0.00440    0.03963
 19 Cu    0.00353    0.00134    0.03952
 20 Cu   -0.01519   -0.00704   -0.11274
 21 Cu   -0.01372   -0.04372   -0.03914
 22 Cu    0.00474   -0.05998    0.00121
 23 Cu    0.02591   -0.03777    0.05101
 24 Cu    0.00482    0.07130    0.03647
 25 Cu   -0.00415   -0.03882    0.04943
 26 Cu   -0.00008    0.07533    0.02699
 27 Cu   -0.03414    0.00675   -0.02273
 28 Cu    0.00286   -0.11794    0.01916
 29 Cu    0.03257    0.00805   -0.02443
 30 Cu    0.00375   -0.00171    0.04448
 31 Cu    0.00147    0.00117    0.04423
 32 Cu   -0.03650    0.03617   -0.00536
 33 Cu   -0.05170    0.00319   -0.04178
 34 Cu    0.01423   -0.13137   -0.22511
 35 Cu    0.11105    0.03779   -0.20203
 36 Cu    0.14204    0.04962   -0.00081
 37 Cu    0.12337   -0.05426    0.06033
 38 Cu    0.00196   -0.00043    0.04238
 39 Cu    0.00098    0.00206    0.04170
 40 Cu   -0.00131    0.00655   -0.11842
 41 Cu   -0.00169    0.00152   -0.10275
 42 Cu    0.00538   -0.00506   -0.11547
 43 Cu   -0.02038   -0.02446    0.03920
 44 Cu   -0.00568   -0.06854   -0.00440
 45 Cu    0.01643    0.01367   -0.01943
 46 Cu    0.00598   -0.05113   -0.00568
 47 Cu   -0.01497    0.01271   -0.01973
 48 H     0.82366   -1.48561    0.45281
 49 H    -0.00250   -0.07718    0.00510
 50 H    -0.11954   -0.00075   -0.03901
 51 H     0.02693   -0.00847   -0.36361
 52 H     0.26594    0.33405   -0.08193
 53 H     0.07727    0.03371   -0.73965
 54 H    -0.09486   -0.15413   -0.08203
 55 H     0.10147   -0.16735    0.05755
 56 H     0.08422   -0.08049   -0.00600
 57 H     0.05783    0.00527    0.24356
 58 H    -0.05053   -0.02389    0.03512
 59 H     0.02160    0.00323   -0.03654
 60 H     0.06486    0.00015   -0.43122
 61 H     0.14993    0.25109   -0.06619
 62 H    -0.04825    0.08496   -0.78366
 63 H    -0.27508   -0.42268   -0.18749
 64 H     0.19970   -0.34237    0.12940
 65 O    -0.73355    1.52157   -0.53289
 66 O     0.12142   -0.03010    0.40797
 67 O    -0.06348   -0.41418    0.90599
 68 O    -0.00113    0.36830    0.01651
 69 O    -0.01132    0.00084   -0.31096
 70 O    -0.08630   -0.03223    0.50326
 71 O    -0.45307   -0.53375    0.86441
 72 O     0.04788    0.82987    0.06899
 73 Cu   -0.00018    0.00302    0.04515
 74 Cu   -0.00162    0.00435    0.04573
 75 Cu   -0.00028    0.00149    0.04312
 76 Cu    0.00099    0.00119    0.04486
 77 Cu    0.01272    0.02538   -0.02016
 78 Cu   -0.02467    0.01500   -0.07962
 79 Cu   -0.00090   -0.02042    0.02192
 80 Cu    0.04056    0.01889   -0.00291
 81 Cu   -0.06340    0.01123    0.02024
 82 Cu    0.01410    0.01319    0.06805
 83 Cu    0.07415    0.02013    0.03648
 84 Cu   -0.10450    0.04860   -0.25173
 85 Cu    0.01997    0.14925    0.09564
 86 Cu   -0.13312   -0.07645    0.09983
 87 Cu   -0.15287    0.06247   -0.00564
 88 Cu    0.00091   -0.00083   -0.02852
 89 Cu   -0.00134   -0.00183    0.04778
 90 Cu   -0.00193    0.00130    0.04628
 91 Cu    0.00083   -0.00149    0.04100
 92 Cu    0.00208    0.00290    0.03759
 93 Cu   -0.01297   -0.00594   -0.11590
 94 Cu   -0.01181   -0.04214   -0.03887
 95 Cu   -0.00733   -0.05376   -0.04198
 96 Cu    0.02481   -0.03974    0.05071
 97 Cu    0.00294    0.07162    0.03175
 98 Cu   -0.00238   -0.04214    0.04617
 99 Cu    0.00140    0.07250    0.02729
100 Cu   -0.03330    0.00750   -0.02722
101 Cu    0.00387   -0.11763    0.01860
102 Cu    0.03107    0.00705   -0.02352
103 Cu   -0.00233   -0.00156    0.04310
104 Cu   -0.00141    0.00672    0.04587
105 Cu   -0.03693    0.03236   -0.00846
106 Cu   -0.04825    0.01789    0.00286
107 Cu    0.00981   -0.13607   -0.23262
108 Cu    0.09766    0.03625   -0.21692
109 Cu    0.12670    0.04293    0.01278
110 Cu    0.13242   -0.05482    0.07015
111 Cu    0.00229   -0.00001    0.04405
112 Cu    0.00071    0.00303    0.03961
113 Cu   -0.00084   -0.02129   -0.08706
114 Cu   -0.00220    0.00036   -0.10407
115 Cu   -0.00571   -0.01148   -0.08124
116 Cu   -0.02187   -0.02113    0.03150
117 Cu   -0.00294   -0.06495   -0.00954
118 Cu    0.01435    0.01419   -0.02084
119 Cu    0.00924   -0.05396    0.00079
120 Cu   -0.01526    0.02151    0.00332
121 H     0.70966   -1.26683    0.51628
122 H     0.10201   -0.08647   -0.06251
123 H     0.04563    0.01948   -0.04827
124 H     0.27410    0.02008   -1.16799
125 H     0.29723    0.37324   -0.07096
126 H    -0.17829   -0.33626   -0.17893
127 H     0.11004   -0.17150    0.05927
128 H    -0.16004    0.30179    0.04777
129 H     0.00227    0.00340   -0.02707
130 H     0.08325    0.00874   -0.03267
131 H     0.45719   -0.01442   -0.01734
132 H     0.19240   -0.01550   -0.80952
133 H    -0.19613   -0.30046    0.06155
134 H     0.05517   -0.12064    0.49929
135 H     0.05175    0.03674   -0.01671
136 H    -0.01439    0.07530   -0.05260
137 O    -0.99781    1.74653   -0.38333
138 O    -0.34297    0.01248    1.31236
139 O     0.28769    0.43737   -0.58927
140 O     0.11932    0.57452    0.10026
141 O    -0.09615    0.12384    0.04163
142 O    -0.77928    0.02132    0.88625
143 O    -0.16618   -0.81755    0.02886
144 O    -0.11374   -0.13285    0.05364

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                   |  
 |    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     1.147285    1.483516   14.198373    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441709    3.695075   14.169435    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.731112    1.480914   14.189491    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017095    3.696234   14.193992    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277411    4.437464   16.295321    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001114    2.212748   16.302242    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710907    4.439701   16.249303    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431868    2.210072   16.276051    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725407    5.933420   14.181106    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013968    8.149678   14.180253    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292043    5.916835   14.187395    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578347    8.151073   14.169550    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574643    6.662358   16.239639    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287410    8.878440   16.274136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999569    6.661066   16.282492    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301787    1.483619   14.213763    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580825    3.697102   14.223546    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150208    4.443435   16.233885    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573155    2.210165   16.364678    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159154    5.931278   14.170546    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441170    8.156250   14.173285    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716071    8.888236   16.250926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432278    6.670752   16.276200    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146432    8.883413   16.246102    ( 0.0000,  0.0000,  0.0000)
  48 H      0.317241    1.719015   19.818402    ( 0.0000,  0.0000,  0.0000)
  49 H      6.810236    2.515523   20.011259    ( 0.0000,  0.0000,  0.0000)
  50 H      3.054624    4.629862   19.728395    ( 0.0000,  0.0000,  0.0000)
  51 H      4.203873    4.645071   18.639309    ( 0.0000,  0.0000,  0.0000)
  52 H      0.716003    3.803801   19.691182    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387466    4.683975   18.559944    ( 0.0000,  0.0000,  0.0000)
  54 H      4.850061    1.617906   20.306974    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828276    3.198245   20.340772    ( 0.0000,  0.0000,  0.0000)
  56 H      0.372689    5.990097   19.674067    ( 0.0000,  0.0000,  0.0000)
  57 H      7.472076    6.938836   18.615542    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751941    6.914103   20.054065    ( 0.0000,  0.0000,  0.0000)
  59 H      3.069457    9.070627   19.677782    ( 0.0000,  0.0000,  0.0000)
  60 H      4.247561    9.095452   18.622553    ( 0.0000,  0.0000,  0.0000)
  61 H      0.811570    8.265688   19.722301    ( 0.0000,  0.0000,  0.0000)
  62 H      1.264904    9.237333   18.586447    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853986    6.058885   20.310781    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847891    7.650028   20.319390    ( 0.0000,  0.0000,  0.0000)
  65 O      7.732932    2.559316   19.552631    ( 0.0000,  0.0000,  0.0000)
  66 O      4.060113    4.655850   19.623547    ( 0.0000,  0.0000,  0.0000)
  67 O      1.321153    0.223935   19.577671    ( 0.0000,  0.0000,  0.0000)
  68 O      5.349701    2.408197   20.662048    ( 0.0000,  0.0000,  0.0000)
  69 O      7.700827    6.955354   19.583939    ( 0.0000,  0.0000,  0.0000)
  70 O      4.078281    9.091949   19.602647    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305936    4.665198   19.555784    ( 0.0000,  0.0000,  0.0000)
  72 O      5.363378    6.854656   20.650954    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.856164    1.485017   14.200759    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.146965    3.700656   14.188083    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.440712    1.481434   14.186270    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.728770    3.696040   14.191559    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.996283    4.438736   16.299243    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.714870    2.212167   16.297225    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.438385    4.442338   16.244220    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.146928    2.205612   16.272182    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.440229    5.934839   14.180621    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.726483    8.149656   14.179200    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006831    5.918149   14.188475    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.289568    8.150317   14.171954    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291855    6.658929   16.255019    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.001931    8.875369   16.279018    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.719608    6.663221   16.287580    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.011191    1.479750   14.211167    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.284013    3.693358   14.200453    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.868287    4.448397   16.305995    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.282327    2.212194   16.344823    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.872476    5.922560   14.187616    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152407    8.157415   14.170884    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.433602    8.889383   16.250842    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.153454    6.678775   16.268879    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.858077    8.882624   16.243494    ( 0.0000,  0.0000,  0.0000)
 121 H      8.218796    1.750241   19.870221    ( 0.0000,  0.0000,  0.0000)
 122 H     14.332218    2.497794   20.034930    ( 0.0000,  0.0000,  0.0000)
 123 H     10.630744    4.777640   19.631695    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960540    4.820040   18.636628    ( 0.0000,  0.0000,  0.0000)
 125 H      8.659344    3.857712   19.656821    ( 0.0000,  0.0000,  0.0000)
 126 H     12.392613    1.586313   20.273603    ( 0.0000,  0.0000,  0.0000)
 127 H     12.332738    3.178001   20.309380    ( 0.0000,  0.0000,  0.0000)
 128 H      8.672341    5.508684   19.691850    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007981    6.877282   18.610203    ( 0.0000,  0.0000,  0.0000)
 130 H     13.796179    6.749792   20.315728    ( 0.0000,  0.0000,  0.0000)
 131 H     10.777886    8.941502   19.633089    ( 0.0000,  0.0000,  0.0000)
 132 H     12.020999    8.902653   18.622289    ( 0.0000,  0.0000,  0.0000)
 133 H      8.618566    8.289793   19.689465    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087500    9.339310   18.606241    ( 0.0000,  0.0000,  0.0000)
 135 H     12.298563    5.869932   20.178763    ( 0.0000,  0.0000,  0.0000)
 136 H     12.398380    7.611783   20.275356    ( 0.0000,  0.0000,  0.0000)
 137 O     15.251020    2.556526   19.575527    ( 0.0000,  0.0000,  0.0000)
 138 O     11.728840    4.818235   19.605469    ( 0.0000,  0.0000,  0.0000)
 139 O      9.205048    0.224779   19.574891    ( 0.0000,  0.0000,  0.0000)
 140 O     12.842978    2.393570   20.652259    ( 0.0000,  0.0000,  0.0000)
 141 O     15.221165    6.848116   19.588036    ( 0.0000,  0.0000,  0.0000)
 142 O     11.810487    8.917983   19.596367    ( 0.0000,  0.0000,  0.0000)
 143 O      9.252645    4.696654   19.565112    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823684    6.745532   20.661617    ( 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  22:43:06  -2.39   +inf  -531.640961    4             
iter:   2  22:43:56  -2.67  -2.28  -531.074391    4             
iter:   3  22:44:46  -3.46  -2.38  -530.307562    3             
iter:   4  22:45:36  -3.43  -2.79  -530.226287    4             
iter:   5  22:46:26  -4.11  -3.02  -530.203112    3             
iter:   6  22:47:16  -4.42  -3.17  -530.194635    3             
iter:   7  22:48:06  -4.65  -3.29  -530.191099    3             
iter:   8  22:48:56  -5.00  -3.49  -530.190637    3             
iter:   9  22:49:46  -5.01  -3.69  -530.187478    2             
iter:  10  22:50:36  -5.80  -3.69  -530.186501    2             
iter:  11  22:51:26  -6.03  -3.91  -530.186431    2             
iter:  12  22:52:16  -5.65  -3.89  -530.186777    3             
iter:  13  22:53:05  -6.55  -4.08  -530.186637    2             
iter:  14  22:53:55  -6.39  -4.16  -530.186445    2             
iter:  15  22:54:45  -7.08  -4.36  -530.186402    2             
iter:  16  22:55:35  -7.01  -4.56  -530.186377    2             
iter:  17  22:56:25  -7.66  -4.66  -530.186379    2             

Converged after 17 iterations.

Dipole moment: (89.436696, -36.112109, -0.718464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.423046
Potential:     +911.348162
External:        +0.000000
XC:            -249.332741
Entropy (-ST):   -1.112389
Local:          +21.777441
--------------------------
Free energy:   -530.742573
Extrapolated:  -530.186379

Fermi level: -2.63453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.73945    0.37031
  0   591     -2.71168    0.34192
  0   592     -2.64910    0.26818
  0   593     -2.60092    0.20838

  1   590     -2.72125    0.35208
  1   591     -2.70081    0.32994
  1   592     -2.68757    0.31479
  1   593     -2.65317    0.27323


No gap

Forces in eV/Ang:
  0 Cu    0.00067    0.00227    0.04227
  1 Cu   -0.00466    0.00532    0.04298
  2 Cu    0.00360   -0.00185    0.04568
  3 Cu    0.00595    0.00534    0.04550
  4 Cu    0.02009   -0.00675   -0.07269
  5 Cu   -0.01329    0.02186   -0.03962
  6 Cu    0.02337   -0.00458    0.01557
  7 Cu    0.01992    0.01563   -0.01603
  8 Cu    0.00685   -0.01001   -0.01061
  9 Cu    0.00341    0.01762    0.02879
 10 Cu   -0.00839   -0.01080   -0.01688
 11 Cu   -0.02024    0.00869   -0.01766
 12 Cu    0.00913    0.03326   -0.02706
 13 Cu   -0.02169   -0.01827   -0.04124
 14 Cu   -0.00764   -0.00848    0.02082
 15 Cu    0.00581    0.00874    0.00705
 16 Cu   -0.00174    0.00216    0.04502
 17 Cu   -0.00122    0.00362    0.04207
 18 Cu    0.00200   -0.00387    0.03734
 19 Cu    0.00235    0.00185    0.03853
 20 Cu   -0.01517   -0.02397   -0.08636
 21 Cu   -0.00617   -0.01782   -0.05284
 22 Cu   -0.00249   -0.03825   -0.00578
 23 Cu    0.00180   -0.01692    0.01208
 24 Cu    0.00882    0.01446    0.01923
 25 Cu    0.00158    0.01795   -0.02069
 26 Cu   -0.00630    0.01837    0.01436
 27 Cu   -0.01790    0.00568   -0.00359
 28 Cu   -0.00319    0.00934    0.02490
 29 Cu    0.01663    0.00352    0.00106
 30 Cu    0.00380   -0.00356    0.04314
 31 Cu    0.00395    0.00076    0.04094
 32 Cu   -0.01650    0.02976   -0.03189
 33 Cu   -0.03624   -0.00931   -0.06134
 34 Cu    0.00730   -0.02884   -0.00570
 35 Cu    0.02277    0.00509   -0.00467
 36 Cu    0.01597   -0.00657    0.02071
 37 Cu    0.02420   -0.00975   -0.04031
 38 Cu    0.00278    0.00002    0.04080
 39 Cu    0.00124    0.00406    0.04191
 40 Cu   -0.00269    0.00338   -0.12536
 41 Cu    0.00018   -0.00231   -0.10730
 42 Cu    0.00580   -0.00116   -0.10295
 43 Cu    0.00003   -0.01249    0.00849
 44 Cu   -0.00109   -0.00869    0.00639
 45 Cu    0.00789    0.01017    0.00317
 46 Cu    0.00306   -0.04117   -0.01054
 47 Cu   -0.00611    0.00773    0.00036
 48 H    -0.00782   -0.00874   -0.02391
 49 H     0.02111   -0.00250   -0.03351
 50 H     0.01691   -0.00218   -0.00845
 51 H    -0.00114   -0.00303   -0.00036
 52 H    -0.01394   -0.01942   -0.00317
 53 H     0.00195    0.00115   -0.02689
 54 H    -0.00261   -0.00288   -0.00550
 55 H     0.00324   -0.00429   -0.00241
 56 H    -0.00440    0.00970    0.00377
 57 H     0.00575    0.00194    0.00821
 58 H     0.01845    0.00045   -0.00407
 59 H     0.00939    0.00001   -0.00406
 60 H     0.00373    0.00159   -0.00834
 61 H     0.01129    0.02151   -0.00120
 62 H     0.00016    0.00738   -0.01005
 63 H    -0.00248   -0.00453   -0.00224
 64 H     0.00980   -0.01683    0.00638
 65 O    -0.04904    0.01440   -0.00405
 66 O    -0.00463   -0.00360   -0.00351
 67 O    -0.00192   -0.03020    0.00450
 68 O    -0.00574    0.01486    0.00771
 69 O    -0.03578   -0.00165   -0.00317
 70 O    -0.00554   -0.00477    0.00769
 71 O     0.00749    0.02340    0.01272
 72 O    -0.00860    0.01653   -0.00677
 73 Cu   -0.00181    0.00149    0.04451
 74 Cu   -0.00432    0.00372    0.04304
 75 Cu    0.00109   -0.00022    0.04227
 76 Cu    0.00087    0.00081    0.04194
 77 Cu   -0.00634    0.00842   -0.04175
 78 Cu   -0.02101    0.02565   -0.04085
 79 Cu    0.00095   -0.02022   -0.03320
 80 Cu    0.01755    0.01407   -0.02864
 81 Cu    0.00784   -0.00927   -0.01347
 82 Cu    0.00505    0.01601    0.02582
 83 Cu   -0.00671   -0.01060   -0.01556
 84 Cu   -0.01917    0.00823   -0.01676
 85 Cu    0.01109    0.03091   -0.03222
 86 Cu   -0.01634   -0.01784   -0.03442
 87 Cu   -0.00617   -0.00908    0.02123
 88 Cu    0.01107    0.00926    0.00749
 89 Cu   -0.00145    0.00068    0.04604
 90 Cu   -0.00060    0.00181    0.04618
 91 Cu   -0.00014   -0.00068    0.03852
 92 Cu    0.00046    0.00330    0.03687
 93 Cu   -0.01267   -0.02314   -0.09139
 94 Cu   -0.00412   -0.01610   -0.05263
 95 Cu   -0.01450   -0.03071   -0.05239
 96 Cu   -0.00007   -0.01841    0.01341
 97 Cu    0.00665    0.01436    0.01862
 98 Cu   -0.00090    0.01633   -0.02122
 99 Cu   -0.00723    0.01740    0.01634
100 Cu   -0.01903    0.00527   -0.00116
101 Cu   -0.00207    0.00894    0.02589
102 Cu    0.01905    0.00331    0.00039
103 Cu   -0.00247   -0.00350    0.04204
104 Cu    0.00112    0.00625    0.04326
105 Cu   -0.01670    0.02623   -0.03619
106 Cu   -0.03426    0.00578   -0.01357
107 Cu    0.00466   -0.03152   -0.00777
108 Cu    0.01521    0.00352   -0.01247
109 Cu    0.00769   -0.01015    0.01805
110 Cu    0.02573   -0.01132   -0.03518
111 Cu    0.00284    0.00071    0.04164
112 Cu    0.00055    0.00475    0.03909
113 Cu   -0.00342   -0.02478   -0.09220
114 Cu   -0.00110   -0.00314   -0.10878
115 Cu   -0.00580   -0.00787   -0.06797
116 Cu   -0.00140   -0.01009    0.00366
117 Cu    0.00012   -0.00807    0.00409
118 Cu    0.01099    0.01148    0.00527
119 Cu    0.00514   -0.04130   -0.01036
120 Cu   -0.00275    0.00838    0.00282
121 H    -0.00540   -0.01153   -0.02665
122 H     0.02367   -0.00070   -0.04100
123 H     0.00705   -0.00221   -0.00210
124 H     0.00512    0.00746   -0.02629
125 H    -0.01366   -0.00809   -0.00820
126 H    -0.00242   -0.00621   -0.01282
127 H     0.01472   -0.00343   -0.00204
128 H    -0.02124    0.02619    0.00323
129 H     0.00015    0.00446    0.00413
130 H    -0.00220    0.00102    0.00012
131 H    -0.01200    0.00332    0.00112
132 H     0.00924    0.00347   -0.02810
133 H    -0.00040    0.00443    0.00183
134 H    -0.00048   -0.00535    0.01695
135 H     0.00358    0.00707    0.00488
136 H    -0.00441    0.00238   -0.00165
137 O    -0.05798    0.00729   -0.00198
138 O     0.00674   -0.00000    0.01085
139 O     0.00589   -0.01279   -0.01559
140 O    -0.01027    0.03040    0.00426
141 O     0.00092   -0.00707   -0.00208
142 O     0.00868    0.00021    0.02206
143 O     0.02519   -0.00756   -0.00181
144 O    -0.00006    0.00046   -0.01005

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                   |  
 |    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     1.149081    1.482071   14.196555    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441961    3.697139   14.172317    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.729001    1.479238   14.186672    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015751    3.696802   14.194673    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.278429    4.440164   16.290334    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999762    2.211229   16.295542    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711913    4.437847   16.252313    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432672    2.211248   16.277415    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725308    5.931719   14.182048    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014989    8.150630   14.182360    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292315    5.919733   14.183942    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577595    8.152496   14.171167    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572815    6.663111   16.239566    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287027    8.881210   16.277509    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001325    6.661463   16.283066    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302606    1.481445   14.215632    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582520    3.697301   14.225329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150420    4.442011   16.236618    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574968    2.209451   16.358387    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159384    5.929982   14.171192    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441079    8.155877   14.174254    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716829    8.889243   16.251607    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432620    6.665900   16.274946    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145908    8.884120   16.246386    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315376    1.719648   19.814931    ( 0.0000,  0.0000,  0.0000)
  49 H      6.812333    2.515346   20.007502    ( 0.0000,  0.0000,  0.0000)
  50 H      3.056667    4.629588   19.727573    ( 0.0000,  0.0000,  0.0000)
  51 H      4.203824    4.644701   18.639536    ( 0.0000,  0.0000,  0.0000)
  52 H      0.714273    3.801457   19.690781    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387490    4.683972   18.557786    ( 0.0000,  0.0000,  0.0000)
  54 H      4.849873    1.617747   20.306477    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828501    3.198035   20.340425    ( 0.0000,  0.0000,  0.0000)
  56 H      0.372064    5.991307   19.674502    ( 0.0000,  0.0000,  0.0000)
  57 H      7.472608    6.939072   18.616154    ( 0.0000,  0.0000,  0.0000)
  58 H      6.754032    6.914223   20.053507    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070509    9.070599   19.677397    ( 0.0000,  0.0000,  0.0000)
  60 H      4.247980    9.095641   18.622071    ( 0.0000,  0.0000,  0.0000)
  61 H      0.812636    8.267838   19.722208    ( 0.0000,  0.0000,  0.0000)
  62 H      1.264950    9.238074   18.586178    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853990    6.058829   20.310738    ( 0.0000,  0.0000,  0.0000)
  64 H      4.848728    7.648598   20.319927    ( 0.0000,  0.0000,  0.0000)
  65 O      7.727679    2.559250   19.551924    ( 0.0000,  0.0000,  0.0000)
  66 O      4.059492    4.655502   19.622629    ( 0.0000,  0.0000,  0.0000)
  67 O      1.321004    0.221195   19.577288    ( 0.0000,  0.0000,  0.0000)
  68 O      5.349149    2.409461   20.662697    ( 0.0000,  0.0000,  0.0000)
  69 O      7.697002    6.955170   19.583929    ( 0.0000,  0.0000,  0.0000)
  70 O      4.077795    9.091554   19.602937    ( 0.0000,  0.0000,  0.0000)
  71 O      1.307429    4.668437   19.556326    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362364    6.855584   20.650205    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.858085    1.483672   14.198668    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.147454    3.702552   14.190611    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.438856    1.479784   14.183663    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.727510    3.696532   14.192307    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.997527    4.441122   16.293655    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.714229    2.210734   16.291414    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.439604    4.440366   16.247326    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.148372    2.206787   16.273584    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.439931    5.932967   14.181723    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.727269    8.150589   14.181285    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006775    5.920880   14.184947    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.288667    8.151636   14.173774    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289864    6.659562   16.255177    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.001600    8.878087   16.282461    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.721615    6.663602   16.288056    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.011722    1.477267   14.212812    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.284878    3.693379   14.201359    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.867600    4.446591   16.308335    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.284231    2.211331   16.339085    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.872557    5.921554   14.187737    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152469    8.157087   14.171672    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.434705    8.890578   16.251772    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.153989    6.673970   16.267632    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.857999    8.883363   16.244037    ( 0.0000,  0.0000,  0.0000)
 121 H      8.217311    1.750356   19.866218    ( 0.0000,  0.0000,  0.0000)
 122 H     14.334522    2.497875   20.030294    ( 0.0000,  0.0000,  0.0000)
 123 H     10.631678    4.777360   19.631462    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960781    4.821013   18.634830    ( 0.0000,  0.0000,  0.0000)
 125 H      8.657522    3.856524   19.655939    ( 0.0000,  0.0000,  0.0000)
 126 H     12.392570    1.586154   20.272258    ( 0.0000,  0.0000,  0.0000)
 127 H     12.334334    3.177923   20.308976    ( 0.0000,  0.0000,  0.0000)
 128 H      8.670133    5.511249   19.692130    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007982    6.877805   18.610747    ( 0.0000,  0.0000,  0.0000)
 130 H     13.795761    6.749966   20.315695    ( 0.0000,  0.0000,  0.0000)
 131 H     10.776079    8.941937   19.633209    ( 0.0000,  0.0000,  0.0000)
 132 H     12.021821    8.903120   18.620082    ( 0.0000,  0.0000,  0.0000)
 133 H      8.618680    8.290595   19.689584    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087342    9.338793   18.607485    ( 0.0000,  0.0000,  0.0000)
 135 H     12.298918    5.870721   20.179354    ( 0.0000,  0.0000,  0.0000)
 136 H     12.397916    7.612028   20.275171    ( 0.0000,  0.0000,  0.0000)
 137 O     15.245029    2.555408   19.574631    ( 0.0000,  0.0000,  0.0000)
 138 O     11.730020    4.818076   19.605313    ( 0.0000,  0.0000,  0.0000)
 139 O      9.205224    0.223027   19.573902    ( 0.0000,  0.0000,  0.0000)
 140 O     12.841824    2.396377   20.652555    ( 0.0000,  0.0000,  0.0000)
 141 O     15.221414    6.847312   19.587840    ( 0.0000,  0.0000,  0.0000)
 142 O     11.812402    8.918024   19.597936    ( 0.0000,  0.0000,  0.0000)
 143 O      9.255676    4.696832   19.564921    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823756    6.745786   20.660470    ( 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  22:57:50  -3.93   +inf  -530.205323    3             
iter:   2  22:58:40  -4.62  -3.20  -530.197557    3             
iter:   3  22:59:30  -5.39  -3.29  -530.189754    2             
iter:   4  23:00:20  -4.77  -3.56  -530.187186    3             
iter:   5  23:01:10  -5.70  -3.76  -530.185933    3             
iter:   6  23:01:59  -5.99  -3.92  -530.185585    2             
iter:   7  23:02:49  -6.13  -4.02  -530.185592    2             
iter:   8  23:03:39  -6.29  -4.16  -530.185605    2             
iter:   9  23:04:29  -6.57  -4.40  -530.185427    2             
iter:  10  23:05:19  -7.05  -4.48  -530.185376    2             
iter:  11  23:06:09  -7.14  -4.56  -530.185371    2             
iter:  12  23:06:59  -7.40  -4.63  -530.185362    2             

Converged after 12 iterations.

Dipole moment: (89.635575, -36.483704, -0.727326) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1212.769395
Potential:     +910.870395
External:        +0.000000
XC:            -249.540858
Entropy (-ST):   -1.112377
Local:          +21.810685
--------------------------
Free energy:   -530.741550
Extrapolated:  -530.185362

Fermi level: -2.63815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74293    0.37018
  0   591     -2.71557    0.34222
  0   592     -2.65231    0.26766
  0   593     -2.60466    0.20853

  1   590     -2.72464    0.35185
  1   591     -2.70508    0.33067
  1   592     -2.69143    0.31506
  1   593     -2.65633    0.27266


No gap

Forces in eV/Ang:
  0 Cu    0.00200    0.00376    0.04199
  1 Cu   -0.00330    0.00556    0.04307
  2 Cu    0.00221   -0.00023    0.04531
  3 Cu    0.00582    0.00593    0.04667
  4 Cu    0.01772   -0.00426   -0.07115
  5 Cu   -0.01448    0.01875   -0.04833
  6 Cu    0.02393   -0.00614    0.02227
  7 Cu    0.02320    0.01568   -0.01693
  8 Cu    0.00238    0.00208   -0.00772
  9 Cu    0.00035   -0.00134    0.01129
 10 Cu   -0.00001    0.00070   -0.00925
 11 Cu   -0.00790    0.00152   -0.03248
 12 Cu    0.00379    0.01896   -0.01319
 13 Cu   -0.00978   -0.00592   -0.01934
 14 Cu   -0.00518    0.00321    0.01360
 15 Cu    0.00163   -0.00432   -0.00098
 16 Cu   -0.00197   -0.00003    0.04456
 17 Cu   -0.00219    0.00357    0.04236
 18 Cu    0.00262   -0.00540    0.03727
 19 Cu    0.00301    0.00171    0.03870
 20 Cu   -0.01554   -0.01657   -0.09020
 21 Cu   -0.00855   -0.02052   -0.05636
 22 Cu   -0.00051   -0.04239   -0.00879
 23 Cu    0.00749   -0.00208    0.00848
 24 Cu   -0.00379    0.00763    0.00852
 25 Cu    0.00057    0.00260   -0.00833
 26 Cu    0.00513    0.00973    0.00761
 27 Cu   -0.00052    0.00821   -0.00615
 28 Cu    0.00356   -0.00656    0.02439
 29 Cu    0.00424    0.00448   -0.00019
 30 Cu    0.00372   -0.00155    0.04297
 31 Cu    0.00237    0.00090    0.04142
 32 Cu   -0.01902    0.03075   -0.03434
 33 Cu   -0.03398   -0.00719   -0.05737
 34 Cu    0.00258   -0.00933   -0.03234
 35 Cu    0.01187    0.00139   -0.02685
 36 Cu    0.01360    0.00381    0.01551
 37 Cu    0.01803   -0.00671   -0.02419
 38 Cu    0.00217   -0.00166    0.04091
 39 Cu    0.00128    0.00355    0.04162
 40 Cu   -0.00451    0.00398   -0.11823
 41 Cu    0.00205   -0.00179   -0.09934
 42 Cu    0.00577   -0.00389   -0.10087
 43 Cu   -0.00758   -0.00143    0.00754
 44 Cu   -0.00019   -0.01803    0.00580
 45 Cu   -0.00573   -0.00470    0.00169
 46 Cu    0.00131   -0.01325   -0.00247
 47 Cu    0.00535   -0.00396    0.00238
 48 H    -0.02042   -0.01491   -0.01644
 49 H    -0.18543   -0.01090    0.07944
 50 H    -0.07846   -0.00212    0.00124
 51 H     0.00442   -0.00262   -0.03964
 52 H     0.06627    0.12115   -0.01785
 53 H    -0.00063    0.00929    0.06520
 54 H     0.01963    0.04364    0.01903
 55 H    -0.02236    0.02837   -0.01288
 56 H     0.02815   -0.03894    0.00192
 57 H    -0.02249   -0.00134   -0.04986
 58 H    -0.09454   -0.00448    0.03589
 59 H    -0.03839   -0.00276    0.00190
 60 H    -0.00331    0.00208    0.02819
 61 H    -0.06999   -0.11843    0.01673
 62 H    -0.00154   -0.00593    0.00168
 63 H    -0.00488    0.00552    0.00087
 64 H    -0.05355    0.06987   -0.02935
 65 O     0.22853    0.02097   -0.11416
 66 O     0.09430    0.00803    0.03498
 67 O     0.07168    0.16109   -0.01136
 68 O    -0.01873   -0.07315    0.00206
 69 O     0.15507   -0.00002    0.00772
 70 O     0.05280    0.01023   -0.03226
 71 O    -0.10420   -0.17737   -0.05325
 72 O     0.04709   -0.08221    0.04582
 73 Cu   -0.00024    0.00306    0.04486
 74 Cu   -0.00264    0.00395    0.04357
 75 Cu   -0.00048    0.00134    0.04242
 76 Cu    0.00085    0.00131    0.04373
 77 Cu   -0.00770    0.01048   -0.04087
 78 Cu   -0.02144    0.02284   -0.04992
 79 Cu    0.00084   -0.02233   -0.02721
 80 Cu    0.02079    0.01400   -0.02948
 81 Cu    0.00541    0.00147   -0.00519
 82 Cu    0.00281   -0.00138    0.01404
 83 Cu    0.00150    0.00048   -0.00563
 84 Cu   -0.00814    0.00022   -0.03132
 85 Cu    0.00458    0.01701   -0.01755
 86 Cu   -0.00989   -0.00630   -0.01468
 87 Cu   -0.00627    0.00221    0.01986
 88 Cu    0.00432   -0.00291   -0.00129
 89 Cu   -0.00133   -0.00168    0.04555
 90 Cu   -0.00126    0.00176    0.04610
 91 Cu    0.00067   -0.00232    0.03926
 92 Cu    0.00139    0.00324    0.03742
 93 Cu   -0.01285   -0.01571   -0.09404
 94 Cu   -0.00677   -0.01889   -0.05553
 95 Cu   -0.01220   -0.03398   -0.05461
 96 Cu    0.00699   -0.00300    0.00965
 97 Cu   -0.00456    0.00654    0.00902
 98 Cu    0.00022    0.00303   -0.00850
 99 Cu    0.00342    0.00705    0.00693
100 Cu   -0.00129    0.00668   -0.00571
101 Cu    0.00096   -0.00576    0.02503
102 Cu    0.00263    0.00353    0.00100
103 Cu   -0.00236   -0.00142    0.04197
104 Cu   -0.00023    0.00648    0.04340
105 Cu   -0.01890    0.02695   -0.03740
106 Cu   -0.03250    0.00824   -0.01074
107 Cu    0.00123   -0.01105   -0.03252
108 Cu    0.00965    0.00052   -0.02862
109 Cu    0.01280    0.00253    0.01794
110 Cu    0.01789   -0.00611   -0.02180
111 Cu    0.00212   -0.00090    0.04243
112 Cu    0.00054    0.00423    0.03955
113 Cu   -0.00479   -0.02375   -0.08707
114 Cu    0.00119   -0.00327   -0.10074
115 Cu   -0.00519   -0.01064   -0.06688
116 Cu   -0.00586    0.00042    0.00630
117 Cu    0.00158   -0.01654    0.00806
118 Cu   -0.00452   -0.00390    0.00627
119 Cu    0.00197   -0.01383   -0.00098
120 Cu    0.00663   -0.00312    0.00130
121 H    -0.02885    0.01294   -0.02892
122 H    -0.22077   -0.01622    0.09524
123 H     0.01896   -0.00187    0.00216
124 H    -0.00523    0.01022    0.02845
125 H     0.06014    0.08204   -0.01905
126 H     0.03521    0.08057    0.02823
127 H    -0.06138    0.09898   -0.04801
128 H     0.08919   -0.10860   -0.01945
129 H    -0.00213    0.00002   -0.01289
130 H     0.01915    0.00131   -0.01040
131 H     0.09455   -0.00108    0.00395
132 H    -0.01352    0.00433    0.09866
133 H    -0.02539   -0.03755    0.00807
134 H    -0.00683    0.00491   -0.05945
135 H     0.00090   -0.00443   -0.00584
136 H    -0.00441    0.01088   -0.00791
137 O     0.25738    0.05751   -0.14641
138 O     0.00755    0.00712   -0.03813
139 O     0.03489    0.04598    0.05752
140 O     0.01774   -0.17297    0.02007
141 O    -0.04486    0.05362    0.02137
142 O    -0.09681    0.00841   -0.10676
143 O    -0.20106    0.02709    0.03549
144 O    -0.01303    0.00185    0.02391

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                   |  
 |    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     1.148073    1.482882   14.197575    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441819    3.695981   14.170699    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.730186    1.480179   14.188254    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016506    3.696483   14.194291    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277858    4.438648   16.293133    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000521    2.212081   16.299303    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711348    4.438888   16.250624    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432221    2.210588   16.276650    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725363    5.932674   14.181519    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014416    8.150096   14.181177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292162    5.918107   14.185880    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578017    8.151697   14.170259    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573841    6.662688   16.239607    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287242    8.879655   16.275616    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000339    6.661240   16.282744    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302146    1.482666   14.214583    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581568    3.697189   14.224328    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150301    4.442810   16.235084    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573951    2.209852   16.361918    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159255    5.930709   14.170830    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441130    8.156086   14.173710    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716404    8.888678   16.251225    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432428    6.668623   16.275650    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146202    8.883723   16.246226    ( 0.0000,  0.0000,  0.0000)
  48 H      0.316423    1.719293   19.816879    ( 0.0000,  0.0000,  0.0000)
  49 H      6.811156    2.515445   20.009611    ( 0.0000,  0.0000,  0.0000)
  50 H      3.055520    4.629742   19.728034    ( 0.0000,  0.0000,  0.0000)
  51 H      4.203852    4.644909   18.639408    ( 0.0000,  0.0000,  0.0000)
  52 H      0.715244    3.802773   19.691006    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387476    4.683974   18.558997    ( 0.0000,  0.0000,  0.0000)
  54 H      4.849978    1.617836   20.306756    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828374    3.198153   20.340620    ( 0.0000,  0.0000,  0.0000)
  56 H      0.372415    5.990628   19.674258    ( 0.0000,  0.0000,  0.0000)
  57 H      7.472309    6.938939   18.615810    ( 0.0000,  0.0000,  0.0000)
  58 H      6.752859    6.914156   20.053820    ( 0.0000,  0.0000,  0.0000)
  59 H      3.069918    9.070615   19.677613    ( 0.0000,  0.0000,  0.0000)
  60 H      4.247745    9.095535   18.622342    ( 0.0000,  0.0000,  0.0000)
  61 H      0.812038    8.266631   19.722260    ( 0.0000,  0.0000,  0.0000)
  62 H      1.264924    9.237658   18.586329    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853987    6.058860   20.310762    ( 0.0000,  0.0000,  0.0000)
  64 H      4.848258    7.649401   20.319626    ( 0.0000,  0.0000,  0.0000)
  65 O      7.730628    2.559287   19.552321    ( 0.0000,  0.0000,  0.0000)
  66 O      4.059840    4.655697   19.623144    ( 0.0000,  0.0000,  0.0000)
  67 O      1.321087    0.222733   19.577503    ( 0.0000,  0.0000,  0.0000)
  68 O      5.349459    2.408751   20.662333    ( 0.0000,  0.0000,  0.0000)
  69 O      7.699149    6.955273   19.583935    ( 0.0000,  0.0000,  0.0000)
  70 O      4.078068    9.091776   19.602774    ( 0.0000,  0.0000,  0.0000)
  71 O      1.306591    4.666619   19.556021    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362933    6.855063   20.650625    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.857006    1.484427   14.199842    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.147180    3.701488   14.189192    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.439898    1.480710   14.185126    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.728217    3.696256   14.191887    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.996829    4.439783   16.296791    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.714589    2.211539   16.294676    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.438920    4.441473   16.245582    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.147561    2.206128   16.272797    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.440098    5.934018   14.181105    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.726828    8.150065   14.180115    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006806    5.919347   14.186927    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.289173    8.150896   14.172752    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290982    6.659207   16.255088    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.001786    8.876561   16.280528    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.720488    6.663388   16.287789    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.011424    1.478661   14.211889    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.284392    3.693367   14.200850    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.867986    4.447605   16.307022    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.283162    2.211816   16.342306    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.872512    5.922118   14.187669    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152434    8.157271   14.171230    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.434086    8.889907   16.251250    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.153689    6.676667   16.268332    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.858043    8.882948   16.243732    ( 0.0000,  0.0000,  0.0000)
 121 H      8.218145    1.750291   19.868465    ( 0.0000,  0.0000,  0.0000)
 122 H     14.333229    2.497830   20.032896    ( 0.0000,  0.0000,  0.0000)
 123 H     10.631154    4.777517   19.631593    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960646    4.820467   18.635839    ( 0.0000,  0.0000,  0.0000)
 125 H      8.658545    3.857191   19.656434    ( 0.0000,  0.0000,  0.0000)
 126 H     12.392594    1.586243   20.273013    ( 0.0000,  0.0000,  0.0000)
 127 H     12.333438    3.177967   20.309203    ( 0.0000,  0.0000,  0.0000)
 128 H      8.671372    5.509809   19.691972    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007981    6.877511   18.610441    ( 0.0000,  0.0000,  0.0000)
 130 H     13.795995    6.749868   20.315714    ( 0.0000,  0.0000,  0.0000)
 131 H     10.777093    8.941693   19.633142    ( 0.0000,  0.0000,  0.0000)
 132 H     12.021360    8.902858   18.621321    ( 0.0000,  0.0000,  0.0000)
 133 H      8.618616    8.290145   19.689517    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087431    9.339083   18.606787    ( 0.0000,  0.0000,  0.0000)
 135 H     12.298719    5.870278   20.179022    ( 0.0000,  0.0000,  0.0000)
 136 H     12.398176    7.611891   20.275275    ( 0.0000,  0.0000,  0.0000)
 137 O     15.248392    2.556036   19.575134    ( 0.0000,  0.0000,  0.0000)
 138 O     11.729358    4.818165   19.605401    ( 0.0000,  0.0000,  0.0000)
 139 O      9.205125    0.224010   19.574457    ( 0.0000,  0.0000,  0.0000)
 140 O     12.842472    2.394801   20.652389    ( 0.0000,  0.0000,  0.0000)
 141 O     15.221274    6.847763   19.587950    ( 0.0000,  0.0000,  0.0000)
 142 O     11.811327    8.918001   19.597055    ( 0.0000,  0.0000,  0.0000)
 143 O      9.253975    4.696732   19.565028    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823716    6.745643   20.661114    ( 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  23:08:24  -4.42   +inf  -530.193051    3             
iter:   2  23:09:14  -5.24  -3.48  -530.191111    3             
iter:   3  23:10:04  -5.90  -3.58  -530.189128    2             
iter:   4  23:10:54  -5.34  -3.78  -530.188476    3             
iter:   5  23:11:44  -6.01  -3.98  -530.188010    2             
iter:   6  23:12:34  -6.48  -4.19  -530.187941    2             
iter:   7  23:13:23  -6.73  -4.30  -530.187891    2             
iter:   8  23:14:13  -7.21  -4.50  -530.187865    2             
iter:   9  23:15:03  -7.61  -4.68  -530.187864    2             

Converged after 9 iterations.

Dipole moment: (89.526957, -36.276309, -0.721971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.208657
Potential:     +911.207938
External:        +0.000000
XC:            -249.414292
Entropy (-ST):   -1.112418
Local:          +21.783355
--------------------------
Free energy:   -530.744073
Extrapolated:  -530.187864

Fermi level: -2.63607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74099    0.37031
  0   591     -2.71329    0.34200
  0   592     -2.65050    0.26800
  0   593     -2.60251    0.20844

  1   590     -2.72269    0.35198
  1   591     -2.70259    0.33021
  1   592     -2.68917    0.31486
  1   593     -2.65453    0.27301


No gap

Forces in eV/Ang:
  0 Cu    0.00183    0.00387    0.04265
  1 Cu   -0.00294    0.00576    0.04333
  2 Cu    0.00238   -0.00020    0.04563
  3 Cu    0.00594    0.00593    0.04737
  4 Cu    0.01835   -0.00596   -0.07315
  5 Cu   -0.01366    0.02157   -0.04277
  6 Cu    0.02326   -0.00524    0.01544
  7 Cu    0.02052    0.01580   -0.01719
  8 Cu    0.00693   -0.00618   -0.01177
  9 Cu    0.00275    0.01169    0.02370
 10 Cu   -0.00688   -0.00732   -0.01616
 11 Cu   -0.01811    0.00699   -0.02437
 12 Cu    0.00842    0.03186   -0.02800
 13 Cu   -0.01997   -0.01501   -0.03905
 14 Cu   -0.01222   -0.00197    0.01865
 15 Cu    0.00453    0.00637    0.00161
 16 Cu   -0.00174   -0.00003    0.04536
 17 Cu   -0.00174    0.00296    0.04274
 18 Cu    0.00285   -0.00505    0.03812
 19 Cu    0.00288    0.00118    0.03943
 20 Cu   -0.01543   -0.02142   -0.08832
 21 Cu   -0.00742   -0.01858   -0.05498
 22 Cu   -0.00192   -0.03926   -0.00805
 23 Cu    0.00300   -0.01278    0.01109
 24 Cu    0.00425    0.01224    0.01592
 25 Cu    0.00132    0.01391   -0.01738
 26 Cu   -0.00245    0.01549    0.01299
 27 Cu   -0.00912    0.00749   -0.00225
 28 Cu   -0.00002    0.00149    0.02444
 29 Cu    0.01181    0.00455    0.00110
 30 Cu    0.00384   -0.00127    0.04339
 31 Cu    0.00237    0.00111    0.04101
 32 Cu   -0.01716    0.03026   -0.03415
 33 Cu   -0.03430   -0.00892   -0.06072
 34 Cu    0.00558   -0.02367   -0.01562
 35 Cu    0.02048    0.00458   -0.01238
 36 Cu    0.02048    0.00001    0.01256
 37 Cu    0.02666   -0.01027   -0.03891
 38 Cu    0.00197   -0.00119    0.04134
 39 Cu    0.00126    0.00309    0.04138
 40 Cu   -0.00363    0.00358   -0.12183
 41 Cu    0.00123   -0.00228   -0.10340
 42 Cu    0.00615   -0.00300   -0.10185
 43 Cu   -0.00204   -0.00935    0.00899
 44 Cu   -0.00077   -0.01230    0.00511
 45 Cu    0.00278    0.00330    0.00012
 46 Cu    0.00226   -0.03648   -0.00645
 47 Cu   -0.00132    0.00230    0.00266
 48 H    -0.01382   -0.01439   -0.01579
 49 H    -0.06915   -0.00762    0.01892
 50 H    -0.02717   -0.00080   -0.00296
 51 H     0.00111   -0.00168   -0.01824
 52 H     0.02460    0.04853   -0.00672
 53 H     0.00259    0.00682    0.01406
 54 H     0.00770    0.01707    0.00620
 55 H    -0.00728    0.00994   -0.00611
 56 H     0.01207   -0.01274    0.00299
 57 H    -0.00917    0.00189   -0.01592
 58 H    -0.03231    0.00019    0.01149
 59 H    -0.01122   -0.00230    0.00012
 60 H     0.00030    0.00059    0.00795
 61 H    -0.02512   -0.04068    0.00619
 62 H    -0.00158   -0.00094   -0.00498
 63 H    -0.00419    0.00066   -0.00115
 64 H    -0.01786    0.02145   -0.00947
 65 O     0.06056    0.01856   -0.05143
 66 O     0.03515    0.00349    0.01754
 67 O     0.02532    0.05161    0.00687
 68 O    -0.00348   -0.02084    0.00485
 69 O     0.04525    0.00491   -0.00112
 70 O     0.01748    0.00031   -0.00274
 71 O    -0.03795   -0.06083   -0.00285
 72 O     0.01875   -0.01885    0.01391
 73 Cu   -0.00058    0.00306    0.04445
 74 Cu   -0.00278    0.00401    0.04291
 75 Cu    0.00004    0.00151    0.04223
 76 Cu    0.00092    0.00128    0.04359
 77 Cu   -0.00759    0.00913   -0.04348
 78 Cu   -0.02130    0.02552   -0.04529
 79 Cu    0.00100   -0.02104   -0.03376
 80 Cu    0.01852    0.01412   -0.03056
 81 Cu    0.00794   -0.00605   -0.01063
 82 Cu    0.00410    0.01061    0.02329
 83 Cu   -0.00501   -0.00748   -0.01288
 84 Cu   -0.01635    0.00648   -0.02388
 85 Cu    0.00800    0.03055   -0.03125
 86 Cu   -0.01884   -0.01561   -0.02918
 87 Cu   -0.01136   -0.00197    0.02355
 88 Cu    0.00972    0.00599    0.00440
 89 Cu   -0.00154   -0.00140    0.04607
 90 Cu   -0.00126    0.00126    0.04656
 91 Cu    0.00066   -0.00193    0.03895
 92 Cu    0.00092    0.00276    0.03738
 93 Cu   -0.01251   -0.02053   -0.09309
 94 Cu   -0.00509   -0.01696   -0.05498
 95 Cu   -0.01356   -0.03156   -0.05398
 96 Cu    0.00214   -0.01367    0.01268
 97 Cu    0.00325    0.01140    0.01618
 98 Cu    0.00025    0.01285   -0.01841
 99 Cu   -0.00317    0.01361    0.01274
100 Cu   -0.01244    0.00544   -0.00330
101 Cu   -0.00370    0.00104    0.02677
102 Cu    0.01018    0.00446    0.00338
103 Cu   -0.00265   -0.00134    0.04188
104 Cu   -0.00062    0.00658    0.04317
105 Cu   -0.01685    0.02658   -0.03751
106 Cu   -0.03281    0.00630   -0.01433
107 Cu    0.00423   -0.02612   -0.01813
108 Cu    0.01551    0.00350   -0.01930
109 Cu    0.01612   -0.00303    0.01526
110 Cu    0.02602   -0.01077   -0.03345
111 Cu    0.00209   -0.00061    0.04223
112 Cu    0.00072    0.00379    0.03838
113 Cu   -0.00452   -0.02456   -0.09024
114 Cu    0.00018   -0.00341   -0.10580
115 Cu   -0.00548   -0.00966   -0.06816
116 Cu   -0.00307   -0.00683    0.00638
117 Cu    0.00023   -0.01136    0.00634
118 Cu    0.00466    0.00334    0.00323
119 Cu    0.00558   -0.03516   -0.00359
120 Cu    0.00351    0.00258    0.00560
121 H    -0.01567   -0.00378   -0.02298
122 H    -0.08331   -0.00886    0.02265
123 H     0.01094   -0.00189    0.00080
124 H     0.00109    0.00777   -0.00318
125 H     0.02326    0.03549   -0.01250
126 H     0.01448    0.03061    0.00587
127 H    -0.01861    0.04131   -0.02143
128 H     0.03068   -0.03574   -0.00716
129 H    -0.00035    0.00295   -0.00426
130 H     0.00754    0.00142   -0.00396
131 H     0.03896    0.00039    0.00373
132 H    -0.00028    0.00279    0.02815
133 H    -0.01295   -0.01275    0.00326
134 H    -0.00489   -0.00214   -0.01614
135 H     0.00168    0.00004   -0.00016
136 H    -0.00430    0.00746   -0.00445
137 O     0.06482    0.02891   -0.06280
138 O     0.00461    0.00294    0.00053
139 O     0.01162    0.01885    0.01171
140 O     0.01201   -0.05285    0.00893
141 O    -0.01804    0.02261    0.01110
142 O    -0.03820    0.00332   -0.02297
143 O    -0.06900    0.00187    0.01307
144 O    -0.00534    0.00151    0.00295

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            |  
 |    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     1.151890    1.479769   14.193231    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442527    3.700708   14.178044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725834    1.476550   14.181742    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012375    3.698160   14.193026    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280464    4.446508   16.281660    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996194    2.207960   16.283765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711864    4.435500   16.257705    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434065    2.213253   16.279155    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725490    5.928464   14.184258    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016590    8.152958   14.186412    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292766    5.924515   14.178157    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576486    8.155698   14.174359    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.569798    6.664752   16.239262    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286588    8.884590   16.283911    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004545    6.662389   16.283854    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304117    1.476555   14.216241    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586543    3.697988   14.226167    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152726    4.440370   16.241050    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579766    2.207585   16.347110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159446    5.927541   14.172849    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440896    8.154197   14.175897    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717974    8.890722   16.252409    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433243    6.656573   16.272846    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145185    8.885155   16.246999    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311572    1.719310   19.809189    ( 0.0000,  0.0000,  0.0000)
  49 H      6.807525    2.514377   20.005179    ( 0.0000,  0.0000,  0.0000)
  50 H      3.056211    4.629191   19.726342    ( 0.0000,  0.0000,  0.0000)
  51 H      4.203877    4.644108   18.638013    ( 0.0000,  0.0000,  0.0000)
  52 H      0.714765    3.803714   19.689652    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387758    4.684664   18.557024    ( 0.0000,  0.0000,  0.0000)
  54 H      4.850493    1.619393   20.306585    ( 0.0000,  0.0000,  0.0000)
  55 H      4.827964    3.198889   20.339374    ( 0.0000,  0.0000,  0.0000)
  56 H      0.372579    5.991390   19.675313    ( 0.0000,  0.0000,  0.0000)
  57 H      7.472240    6.939538   18.615109    ( 0.0000,  0.0000,  0.0000)
  58 H      6.753071    6.914390   20.054053    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070536    9.070326   19.676985    ( 0.0000,  0.0000,  0.0000)
  60 H      4.248468    9.095917   18.622489    ( 0.0000,  0.0000,  0.0000)
  61 H      0.811183    8.265970   19.722768    ( 0.0000,  0.0000,  0.0000)
  62 H      1.264853    9.238794   18.585600    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853645    6.058971   20.310629    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847753    7.649321   20.319508    ( 0.0000,  0.0000,  0.0000)
  65 O      7.728169    2.560654   19.545922    ( 0.0000,  0.0000,  0.0000)
  66 O      4.062397    4.655487   19.623278    ( 0.0000,  0.0000,  0.0000)
  67 O      1.323481    0.223597   19.577298    ( 0.0000,  0.0000,  0.0000)
  68 O      5.348165    2.408608   20.663938    ( 0.0000,  0.0000,  0.0000)
  69 O      7.697358    6.955474   19.583910    ( 0.0000,  0.0000,  0.0000)
  70 O      4.079083    9.091152   19.602825    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305356    4.665999   19.556386    ( 0.0000,  0.0000,  0.0000)
  72 O      5.363151    6.854412   20.650782    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.861142    1.481499   14.195158    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.148433    3.705819   14.195894    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.436176    1.477107   14.179318    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.724414    3.697747   14.190783    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.999774    4.446971   16.283958    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.711590    2.207502   16.281682    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.439890    4.437884   16.253343    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.151033    2.208751   16.275656    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.439799    5.929424   14.184278    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.728501    8.152807   14.185339    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006739    5.925362   14.178971    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.287309    8.154524   14.177169    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.286313    6.660850   16.255023    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.000830    8.881361   16.289185    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.724946    6.664499   16.288971    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.012766    1.471769   14.212903    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.287440    3.693753   14.200479    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.868431    4.444200   16.312595    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.289061    2.209243   16.329003    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.872343    5.919705   14.188528    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152567    8.155558   14.173244    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.436437    8.892277   16.253183    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.155175    6.664839   16.265839    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.858288    8.884459   16.245243    ( 0.0000,  0.0000,  0.0000)
 121 H      8.213776    1.750475   19.859091    ( 0.0000,  0.0000,  0.0000)
 122 H     14.328442    2.497075   20.027377    ( 0.0000,  0.0000,  0.0000)
 123 H     10.633869    4.776837   19.631296    ( 0.0000,  0.0000,  0.0000)
 124 H     11.961083    4.822932   18.632803    ( 0.0000,  0.0000,  0.0000)
 125 H      8.657757    3.858729   19.653655    ( 0.0000,  0.0000,  0.0000)
 126 H     12.394086    1.589272   20.271391    ( 0.0000,  0.0000,  0.0000)
 127 H     12.334182    3.182194   20.306263    ( 0.0000,  0.0000,  0.0000)
 128 H      8.670860    5.510355   19.691687    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007946    6.878709   18.610933    ( 0.0000,  0.0000,  0.0000)
 130 H     13.796040    6.750311   20.315253    ( 0.0000,  0.0000,  0.0000)
 131 H     10.777904    8.942480   19.633740    ( 0.0000,  0.0000,  0.0000)
 132 H     12.022666    8.903950   18.620750    ( 0.0000,  0.0000,  0.0000)
 133 H      8.617523    8.290280   19.690037    ( 0.0000,  0.0000,  0.0000)
 134 H      9.086630    9.338019   18.607045    ( 0.0000,  0.0000,  0.0000)
 135 H     12.299479    5.871615   20.180018    ( 0.0000,  0.0000,  0.0000)
 136 H     12.396943    7.613060   20.274512    ( 0.0000,  0.0000,  0.0000)
 137 O     15.245208    2.556627   19.567171    ( 0.0000,  0.0000,  0.0000)
 138 O     11.731957    4.818196   19.604800    ( 0.0000,  0.0000,  0.0000)
 139 O      9.206525    0.222865   19.574203    ( 0.0000,  0.0000,  0.0000)
 140 O     12.841728    2.393888   20.653795    ( 0.0000,  0.0000,  0.0000)
 141 O     15.219850    6.848712   19.588766    ( 0.0000,  0.0000,  0.0000)
 142 O     11.810895    8.918409   19.597072    ( 0.0000,  0.0000,  0.0000)
 143 O      9.252034    4.697513   19.566054    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823320    6.746283   20.659450    ( 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  23:16:29  -3.39   +inf  -530.210470    3             
iter:   2  23:17:18  -4.75  -3.20  -530.199431    3             
iter:   3  23:18:08  -5.07  -3.31  -530.195525    3             
iter:   4  23:18:58  -4.69  -3.37  -530.191711    3             
iter:   5  23:19:48  -5.37  -3.60  -530.190857    3             
iter:   6  23:20:38  -5.77  -3.74  -530.190378    3             
iter:   7  23:21:28  -5.72  -3.87  -530.190205    2             
iter:   8  23:22:18  -6.30  -4.08  -530.190263    2             
iter:   9  23:23:08  -6.49  -4.20  -530.190014    2             
iter:  10  23:23:58  -6.17  -4.18  -530.189808    2             
iter:  11  23:24:47  -6.79  -4.42  -530.189827    2             
iter:  12  23:25:37  -7.27  -4.52  -530.189884    2             
iter:  13  23:26:27  -7.00  -4.62  -530.189889    2             
iter:  14  23:27:17  -7.47  -4.76  -530.189878    2             

Converged after 14 iterations.

Dipole moment: (89.522358, -36.990576, -0.729486) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.447249
Potential:     +911.383487
External:        +0.000000
XC:            -249.364825
Entropy (-ST):   -1.112174
Local:          +21.794796
--------------------------
Free energy:   -530.745965
Extrapolated:  -530.189878

Fermi level: -2.63923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74350    0.36968
  0   591     -2.71709    0.34268
  0   592     -2.65265    0.26675
  0   593     -2.60600    0.20883

  1   590     -2.72543    0.35154
  1   591     -2.70737    0.33203
  1   592     -2.69309    0.31574
  1   593     -2.65673    0.27181


No gap

Forces in eV/Ang:
  0 Cu    0.00170    0.00288    0.04122
  1 Cu   -0.00413    0.00564    0.04204
  2 Cu    0.00258   -0.00118    0.04448
  3 Cu    0.00589    0.00556    0.04649
  4 Cu    0.00993    0.00033   -0.07005
  5 Cu   -0.01641    0.01019   -0.06121
  6 Cu    0.02525   -0.00653    0.03050
  7 Cu    0.02615    0.01109   -0.01887
  8 Cu   -0.00031    0.01777    0.00393
  9 Cu   -0.00357   -0.03149   -0.01914
 10 Cu    0.00965    0.01567    0.00756
 11 Cu    0.02133   -0.01008   -0.02972
 12 Cu   -0.00745   -0.01853    0.00337
 13 Cu    0.01728    0.02134    0.01137
 14 Cu    0.01320    0.01039    0.00804
 15 Cu   -0.00227   -0.02129   -0.00947
 16 Cu   -0.00215    0.00194    0.04286
 17 Cu   -0.00254    0.00331    0.04213
 18 Cu    0.00260   -0.00433    0.03681
 19 Cu    0.00340    0.00135    0.03866
 20 Cu   -0.01549   -0.00659   -0.09056
 21 Cu   -0.01216   -0.01877   -0.06325
 22 Cu    0.00238   -0.04350   -0.01395
 23 Cu    0.01877    0.02413   -0.00015
 24 Cu   -0.01868   -0.01084   -0.00754
 25 Cu   -0.00123   -0.01502    0.01201
 26 Cu    0.01807   -0.01153   -0.00476
 27 Cu    0.02330    0.00738   -0.00636
 28 Cu    0.00756   -0.02176    0.01442
 29 Cu   -0.01706    0.00511   -0.00354
 30 Cu    0.00374   -0.00311    0.04281
 31 Cu    0.00310    0.00086    0.04008
 32 Cu   -0.01992    0.02703   -0.03841
 33 Cu   -0.02604   -0.00279   -0.05210
 34 Cu   -0.00557    0.02892   -0.05050
 35 Cu   -0.01537   -0.00549   -0.04372
 36 Cu   -0.00450    0.00922    0.00799
 37 Cu   -0.00572    0.00929    0.00728
 38 Cu    0.00236   -0.00052    0.04039
 39 Cu    0.00125    0.00352    0.04140
 40 Cu   -0.00821    0.00296   -0.10638
 41 Cu    0.00602   -0.00321   -0.08496
 42 Cu    0.00603   -0.00516   -0.09403
 43 Cu   -0.01923    0.01835    0.00017
 44 Cu    0.00219   -0.02860    0.00636
 45 Cu   -0.02292   -0.02458   -0.00070
 46 Cu   -0.00017    0.03546    0.01020
 47 Cu    0.02215   -0.02131    0.00285
 48 H    -0.00066   -0.01623   -0.01629
 49 H    -0.01732    0.00719   -0.00736
 50 H     0.03375   -0.00148    0.00768
 51 H     0.01052    0.00009    0.02254
 52 H    -0.00173    0.00989   -0.00845
 53 H    -0.00837    0.00170    0.10313
 54 H    -0.02511   -0.03558   -0.01173
 55 H     0.01484   -0.02025    0.00963
 56 H    -0.00830    0.00957   -0.00053
 57 H    -0.01367    0.00061   -0.00175
 58 H    -0.06956   -0.00469    0.02012
 59 H    -0.00380   -0.00129    0.00191
 60 H     0.00534    0.00068    0.00251
 61 H     0.03111    0.05033   -0.01042
 62 H     0.00365   -0.00354    0.02024
 63 H    -0.00215   -0.00737   -0.00205
 64 H     0.00237   -0.00283    0.00354
 65 O    -0.01208    0.03066   -0.00637
 66 O    -0.04812   -0.00147   -0.03983
 67 O    -0.05553   -0.04039   -0.00811
 68 O     0.01517    0.06117   -0.00061
 69 O     0.10806    0.00821   -0.03048
 70 O     0.00690    0.00642   -0.00666
 71 O     0.01068   -0.01304   -0.10495
 72 O    -0.01032    0.01701    0.00841
 73 Cu   -0.00052    0.00214    0.04371
 74 Cu   -0.00337    0.00410    0.04232
 75 Cu   -0.00026    0.00036    0.04135
 76 Cu    0.00087    0.00097    0.04309
 77 Cu   -0.01419    0.01433   -0.04074
 78 Cu   -0.02301    0.01461   -0.06245
 79 Cu    0.00102   -0.02346   -0.02223
 80 Cu    0.02312    0.00911   -0.03236
 81 Cu    0.00367    0.01596    0.00797
 82 Cu   -0.00174   -0.02862   -0.01016
 83 Cu    0.01038    0.01613    0.00920
 84 Cu    0.01721   -0.01322   -0.02926
 85 Cu   -0.00304   -0.01906    0.00136
 86 Cu    0.01625    0.01978    0.00816
 87 Cu    0.00916    0.00991    0.00817
 88 Cu   -0.00498   -0.01873   -0.01168
 89 Cu   -0.00147    0.00027    0.04376
 90 Cu   -0.00165    0.00148    0.04586
 91 Cu    0.00067   -0.00121    0.03835
 92 Cu    0.00181    0.00293    0.03708
 93 Cu   -0.01264   -0.00581   -0.09453
 94 Cu   -0.01092   -0.01724   -0.06267
 95 Cu   -0.00830   -0.03347   -0.06033
 96 Cu    0.01925    0.02321   -0.00240
 97 Cu   -0.01738   -0.01381   -0.00851
 98 Cu    0.00121   -0.01184    0.01059
 99 Cu    0.01720   -0.01600   -0.00738
100 Cu    0.02534    0.00671   -0.00715
101 Cu    0.00710   -0.02106    0.01414
102 Cu   -0.01847    0.00346   -0.00216
103 Cu   -0.00244   -0.00302    0.04156
104 Cu    0.00052    0.00655    0.04220
105 Cu   -0.01904    0.02284   -0.04165
106 Cu   -0.02651    0.01296   -0.00572
107 Cu   -0.00411    0.02963   -0.04577
108 Cu   -0.00644   -0.00562   -0.03205
109 Cu    0.00616    0.01350    0.01507
110 Cu   -0.00586    0.01291    0.00651
111 Cu    0.00226    0.00030    0.04161
112 Cu    0.00049    0.00422    0.03883
113 Cu   -0.00845   -0.02336   -0.07740
114 Cu    0.00507   -0.00553   -0.08673
115 Cu   -0.00459   -0.01159   -0.06131
116 Cu   -0.01474    0.01830    0.00453
117 Cu    0.00265   -0.02673    0.00859
118 Cu   -0.02302   -0.02633    0.00116
119 Cu   -0.00150    0.03239    0.01022
120 Cu    0.01981   -0.01985   -0.00182
121 H     0.00940   -0.02582   -0.01126
122 H    -0.01603    0.00315   -0.01078
123 H     0.02798    0.00101    0.00243
124 H    -0.01067    0.01001    0.06323
125 H    -0.00901    0.00579   -0.00537
126 H    -0.04558   -0.06439   -0.03533
127 H     0.07354   -0.10616    0.04282
128 H    -0.00064   -0.00633    0.00098
129 H    -0.00227    0.00258   -0.00542
130 H     0.00750    0.00465   -0.00916
131 H     0.00342   -0.00025   -0.00513
132 H    -0.01621    0.00271    0.06317
133 H     0.00088   -0.00568    0.00581
134 H     0.00215    0.00032   -0.02519
135 H     0.00372    0.00214   -0.00889
136 H     0.00026    0.00301   -0.00730
137 O    -0.00831    0.02683    0.01497
138 O    -0.02711   -0.01931   -0.07635
139 O    -0.02100    0.01628    0.01982
140 O    -0.02534    0.20338   -0.01964
141 O     0.01908   -0.00059    0.00920
142 O     0.01882   -0.00197   -0.05930
143 O     0.01323    0.00140   -0.00283
144 O    -0.00491    0.02348    0.03190

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                   |  
 |    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     1.150341    1.481032   14.194994    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442240    3.698790   14.175064    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727600    1.478022   14.184384    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014051    3.697480   14.193539    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279406    4.443319   16.286316    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997950    2.209632   16.290070    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711655    4.436874   16.254832    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433317    2.212172   16.278139    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725438    5.930172   14.183147    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015708    8.151797   14.184288    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292521    5.921914   14.181291    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577107    8.154075   14.172695    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571438    6.663915   16.239402    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286853    8.882588   16.280545    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002838    6.661923   16.283403    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303317    1.479034   14.215568    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584524    3.697664   14.225421    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151742    4.441360   16.238629    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577406    2.208505   16.353119    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159368    5.928826   14.172029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440991    8.154964   14.175010    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717337    8.889892   16.251928    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432912    6.661463   16.273984    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145598    8.884574   16.246686    ( 0.0000,  0.0000,  0.0000)
  48 H      0.313540    1.719303   19.812309    ( 0.0000,  0.0000,  0.0000)
  49 H      6.808998    2.514811   20.006977    ( 0.0000,  0.0000,  0.0000)
  50 H      3.055931    4.629414   19.727029    ( 0.0000,  0.0000,  0.0000)
  51 H      4.203867    4.644433   18.638579    ( 0.0000,  0.0000,  0.0000)
  52 H      0.714959    3.803332   19.690201    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387644    4.684384   18.557824    ( 0.0000,  0.0000,  0.0000)
  54 H      4.850284    1.618761   20.306654    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828131    3.198590   20.339880    ( 0.0000,  0.0000,  0.0000)
  56 H      0.372512    5.991081   19.674885    ( 0.0000,  0.0000,  0.0000)
  57 H      7.472268    6.939295   18.615394    ( 0.0000,  0.0000,  0.0000)
  58 H      6.752985    6.914295   20.053958    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070285    9.070443   19.677240    ( 0.0000,  0.0000,  0.0000)
  60 H      4.248175    9.095762   18.622430    ( 0.0000,  0.0000,  0.0000)
  61 H      0.811530    8.266238   19.722562    ( 0.0000,  0.0000,  0.0000)
  62 H      1.264882    9.238333   18.585895    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853784    6.058926   20.310683    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847958    7.649353   20.319556    ( 0.0000,  0.0000,  0.0000)
  65 O      7.729166    2.560099   19.548519    ( 0.0000,  0.0000,  0.0000)
  66 O      4.061360    4.655573   19.623224    ( 0.0000,  0.0000,  0.0000)
  67 O      1.322510    0.223246   19.577381    ( 0.0000,  0.0000,  0.0000)
  68 O      5.348690    2.408666   20.663286    ( 0.0000,  0.0000,  0.0000)
  69 O      7.698085    6.955393   19.583920    ( 0.0000,  0.0000,  0.0000)
  70 O      4.078671    9.091405   19.602804    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305857    4.666250   19.556238    ( 0.0000,  0.0000,  0.0000)
  72 O      5.363062    6.854676   20.650719    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.859464    1.482687   14.197059    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.147925    3.704062   14.193174    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.437686    1.478569   14.181675    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.725957    3.697142   14.191231    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.998579    4.444054   16.289166    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.712807    2.209140   16.286954    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.439496    4.439340   16.250194    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.149625    2.207686   16.274496    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.439921    5.931288   14.182991    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.727822    8.151694   14.183220    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006767    5.922921   14.182199    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.288066    8.153051   14.175377    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288208    6.660183   16.255050    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.001218    8.879413   16.285672    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.723137    6.664048   16.288492    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.012222    1.474566   14.212491    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.286203    3.693597   14.200630    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.868250    4.445582   16.310334    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.286668    2.210287   16.334401    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.872411    5.920684   14.188179    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152513    8.156253   14.172427    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.435483    8.891316   16.252399    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.154572    6.669638   16.266851    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.858189    8.883846   16.244630    ( 0.0000,  0.0000,  0.0000)
 121 H      8.215549    1.750400   19.862895    ( 0.0000,  0.0000,  0.0000)
 122 H     14.330384    2.497381   20.029616    ( 0.0000,  0.0000,  0.0000)
 123 H     10.632767    4.777113   19.631416    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960906    4.821932   18.634035    ( 0.0000,  0.0000,  0.0000)
 125 H      8.658077    3.858105   19.654783    ( 0.0000,  0.0000,  0.0000)
 126 H     12.393481    1.588043   20.272049    ( 0.0000,  0.0000,  0.0000)
 127 H     12.333880    3.180479   20.307456    ( 0.0000,  0.0000,  0.0000)
 128 H      8.671068    5.510133   19.691803    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007960    6.878223   18.610734    ( 0.0000,  0.0000,  0.0000)
 130 H     13.796022    6.750132   20.315440    ( 0.0000,  0.0000,  0.0000)
 131 H     10.777575    8.942161   19.633497    ( 0.0000,  0.0000,  0.0000)
 132 H     12.022136    8.903507   18.620981    ( 0.0000,  0.0000,  0.0000)
 133 H      8.617966    8.290225   19.689826    ( 0.0000,  0.0000,  0.0000)
 134 H      9.086955    9.338451   18.606940    ( 0.0000,  0.0000,  0.0000)
 135 H     12.299171    5.871073   20.179614    ( 0.0000,  0.0000,  0.0000)
 136 H     12.397444    7.612586   20.274822    ( 0.0000,  0.0000,  0.0000)
 137 O     15.246500    2.556387   19.570402    ( 0.0000,  0.0000,  0.0000)
 138 O     11.730902    4.818183   19.605044    ( 0.0000,  0.0000,  0.0000)
 139 O      9.205957    0.223330   19.574306    ( 0.0000,  0.0000,  0.0000)
 140 O     12.842030    2.394259   20.653225    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220428    6.848327   19.588435    ( 0.0000,  0.0000,  0.0000)
 142 O     11.811070    8.918244   19.597065    ( 0.0000,  0.0000,  0.0000)
 143 O      9.252821    4.697196   19.565638    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823481    6.746023   20.660125    ( 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  23:28:42  -4.09   +inf  -530.197145    3             
iter:   2  23:29:32  -5.51  -3.60  -530.193899    3             
iter:   3  23:30:22  -5.37  -3.70  -530.192454    3             
iter:   4  23:31:12  -5.33  -3.76  -530.191826    3             
iter:   5  23:32:02  -6.20  -3.98  -530.191376    2             
iter:   6  23:32:51  -6.32  -4.13  -530.191202    2             
iter:   7  23:33:41  -6.25  -4.31  -530.191338    2             
iter:   8  23:34:31  -7.20  -4.47  -530.191350    2             
iter:   9  23:35:21  -6.53  -4.56  -530.191255    2             
iter:  10  23:36:11  -7.48  -4.81  -530.191244    2             

Converged after 10 iterations.

Dipole moment: (89.526847, -36.700741, -0.726756) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.406037
Potential:     +911.347573
External:        +0.000000
XC:            -249.381529
Entropy (-ST):   -1.112228
Local:          +21.804864
--------------------------
Free energy:   -530.747358
Extrapolated:  -530.191244

Fermi level: -2.63787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74235    0.36989
  0   591     -2.71552    0.34246
  0   592     -2.65168    0.26723
  0   593     -2.60453    0.20870

  1   590     -2.72423    0.35171
  1   591     -2.70537    0.33130
  1   592     -2.69148    0.31545
  1   593     -2.65576    0.27230


No gap

Forces in eV/Ang:
  0 Cu    0.00171    0.00297    0.04238
  1 Cu   -0.00343    0.00552    0.04317
  2 Cu    0.00233   -0.00103    0.04552
  3 Cu    0.00571    0.00580    0.04717
  4 Cu    0.01359   -0.00238   -0.07148
  5 Cu   -0.01526    0.01471   -0.05259
  6 Cu    0.02447   -0.00587    0.02373
  7 Cu    0.02334    0.01322   -0.01817
  8 Cu    0.00214    0.00633   -0.00337
  9 Cu   -0.00061   -0.01229   -0.00039
 10 Cu    0.00282    0.00473   -0.00308
 11 Cu    0.00515   -0.00248   -0.02741
 12 Cu   -0.00114    0.00395   -0.00897
 13 Cu    0.00059    0.00509   -0.00814
 14 Cu    0.00211    0.00515    0.01680
 15 Cu    0.00078   -0.01000    0.00094
 16 Cu   -0.00182    0.00107    0.04483
 17 Cu   -0.00196    0.00342    0.04248
 18 Cu    0.00256   -0.00439    0.03802
 19 Cu    0.00306    0.00158    0.03926
 20 Cu   -0.01540   -0.01339   -0.08956
 21 Cu   -0.01005   -0.01862   -0.05934
 22 Cu    0.00049   -0.04147   -0.01119
 23 Cu    0.01200    0.00772    0.00454
 24 Cu   -0.00911    0.00006    0.00269
 25 Cu    0.00015   -0.00330   -0.00142
 26 Cu    0.00993    0.00113    0.00281
 27 Cu    0.00771    0.00730   -0.00185
 28 Cu    0.00377   -0.01161    0.02282
 29 Cu   -0.00458    0.00491    0.00307
 30 Cu    0.00383   -0.00248    0.04332
 31 Cu    0.00270    0.00086    0.04099
 32 Cu   -0.01831    0.02856   -0.03632
 33 Cu   -0.03008   -0.00550   -0.05600
 34 Cu   -0.00027    0.00655   -0.03429
 35 Cu   -0.00046   -0.00108   -0.02975
 36 Cu    0.00689    0.00526    0.01601
 37 Cu    0.00803    0.00052   -0.01278
 38 Cu    0.00205   -0.00059    0.04144
 39 Cu    0.00109    0.00337    0.04194
 40 Cu   -0.00616    0.00306   -0.11268
 41 Cu    0.00363   -0.00288   -0.09272
 42 Cu    0.00601   -0.00381   -0.09706
 43 Cu   -0.01211    0.00630    0.00379
 44 Cu    0.00069   -0.02152    0.00470
 45 Cu   -0.01265   -0.01222    0.00464
 46 Cu    0.00096    0.00408    0.00752
 47 Cu    0.01260   -0.01070    0.00525
 48 H    -0.00246   -0.01424   -0.01462
 49 H    -0.03642    0.00197    0.00317
 50 H     0.00987   -0.00128    0.00437
 51 H     0.00736   -0.00041    0.00575
 52 H     0.00887    0.02421   -0.00915
 53 H    -0.00471    0.00269    0.06631
 54 H    -0.01203   -0.01467   -0.00462
 55 H     0.00551   -0.00842    0.00343
 56 H    -0.00111    0.00023    0.00027
 57 H    -0.01146    0.00032   -0.00779
 58 H    -0.05426   -0.00344    0.01656
 59 H    -0.00722   -0.00112    0.00070
 60 H     0.00321    0.00055    0.00378
 61 H     0.00931    0.01419   -0.00395
 62 H     0.00234   -0.00218    0.00924
 63 H    -0.00207   -0.00453   -0.00174
 64 H    -0.00500    0.00721   -0.00186
 65 O     0.01995    0.02126   -0.03576
 66 O    -0.01235   -0.00069   -0.01392
 67 O    -0.01936    0.00151   -0.00073
 68 O     0.00403    0.02392    0.00187
 69 O     0.08133    0.00479   -0.01533
 70 O     0.01096    0.00495   -0.00577
 71 O    -0.01339   -0.03672   -0.06120
 72 O     0.00127    0.00043    0.01251
 73 Cu   -0.00047    0.00224    0.04456
 74 Cu   -0.00285    0.00394    0.04310
 75 Cu   -0.00005    0.00056    0.04211
 76 Cu    0.00098    0.00118    0.04348
 77 Cu   -0.01102    0.01199   -0.04174
 78 Cu   -0.02189    0.01891   -0.05410
 79 Cu    0.00108   -0.02237   -0.02708
 80 Cu    0.02083    0.01126   -0.03122
 81 Cu    0.00543    0.00563   -0.00032
 82 Cu    0.00131   -0.01123    0.00458
 83 Cu    0.00428    0.00483   -0.00114
 84 Cu    0.00347   -0.00461   -0.02726
 85 Cu    0.00239    0.00287   -0.01169
 86 Cu    0.00145    0.00427   -0.00686
 87 Cu    0.00150    0.00408    0.01763
 88 Cu    0.00195   -0.00822   -0.00200
 89 Cu   -0.00144   -0.00051    0.04552
 90 Cu   -0.00137    0.00158    0.04646
 91 Cu    0.00067   -0.00122    0.03911
 92 Cu    0.00131    0.00311    0.03745
 93 Cu   -0.01270   -0.01240   -0.09371
 94 Cu   -0.00815   -0.01713   -0.05871
 95 Cu   -0.01095   -0.03262   -0.05734
 96 Cu    0.01207    0.00677    0.00347
 97 Cu   -0.00895   -0.00190    0.00163
 98 Cu    0.00067   -0.00213   -0.00300
 99 Cu    0.00856   -0.00220    0.00110
100 Cu    0.00960    0.00641   -0.00171
101 Cu    0.00391   -0.01118    0.02381
102 Cu   -0.00435    0.00332    0.00424
103 Cu   -0.00254   -0.00241    0.04211
104 Cu   -0.00022    0.00647    0.04319
105 Cu   -0.01808    0.02465   -0.03945
106 Cu   -0.02913    0.01001   -0.00950
107 Cu   -0.00041    0.00582   -0.03330
108 Cu    0.00188   -0.00149   -0.02658
109 Cu    0.00997    0.00588    0.01876
110 Cu    0.00923    0.00199   -0.00979
111 Cu    0.00227    0.00016    0.04238
112 Cu    0.00064    0.00411    0.03904
113 Cu   -0.00627   -0.02401   -0.08238
114 Cu    0.00283   -0.00458   -0.09443
115 Cu   -0.00473   -0.01030   -0.06367
116 Cu   -0.00962    0.00732    0.00480
117 Cu    0.00188   -0.02000    0.00617
118 Cu   -0.01086   -0.01217    0.00589
119 Cu    0.00150    0.00267    0.00651
120 Cu    0.01226   -0.00938    0.00233
121 H     0.00215   -0.01554   -0.01329
122 H    -0.04105   -0.00115    0.00279
123 H     0.02186    0.00093    0.00161
124 H    -0.00644    0.00833    0.03698
125 H     0.00302    0.01711   -0.00807
126 H    -0.02179   -0.02694   -0.01752
127 H     0.03520   -0.04902    0.01801
128 H     0.01078   -0.01841   -0.00271
129 H    -0.00228    0.00194   -0.00521
130 H     0.00761    0.00292   -0.00778
131 H     0.01675   -0.00044   -0.00261
132 H    -0.01096    0.00199    0.04828
133 H    -0.00345   -0.00907    0.00448
134 H     0.00037    0.00017   -0.02195
135 H     0.00241    0.00183   -0.00582
136 H    -0.00155    0.00386   -0.00625
137 O     0.02388    0.02531   -0.03141
138 O    -0.01556   -0.00840   -0.04127
139 O    -0.00564    0.01724    0.01734
140 O    -0.00876    0.09038   -0.00872
141 O     0.00162    0.00916    0.01114
142 O    -0.00624    0.00159   -0.04263
143 O    -0.02732    0.00049    0.00234
144 O    -0.00564    0.01151    0.01890

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            |  
 |    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     1.153030    1.479642   14.191855    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442641    3.700606   14.179848    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725075    1.476131   14.179842    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011923    3.698319   14.189873    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280970    4.448826   16.277972    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995206    2.207476   16.279137    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712332    4.435118   16.261280    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434615    2.212835   16.279976    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726812    5.928228   14.185425    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016202    8.153687   14.188019    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292932    5.925760   14.176096    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577132    8.156829   14.175668    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.569497    6.666004   16.238949    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286778    8.884664   16.288398    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005141    6.663178   16.284457    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304591    1.475721   14.213093    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587715    3.698068   14.223509    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153949    4.440224   16.244409    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581963    2.207120   16.342165    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158205    5.927416   14.173730    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440909    8.151464   14.176962    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717065    8.890011   16.253271    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433559    6.654069   16.272920    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146226    8.884435   16.247711    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310195    1.718045   19.805522    ( 0.0000,  0.0000,  0.0000)
  49 H      6.804703    2.514468   20.003287    ( 0.0000,  0.0000,  0.0000)
  50 H      3.058480    4.628888   19.726303    ( 0.0000,  0.0000,  0.0000)
  51 H      4.204640    4.643844   18.638770    ( 0.0000,  0.0000,  0.0000)
  52 H      0.714714    3.805012   19.688416    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387282    4.684990   18.563028    ( 0.0000,  0.0000,  0.0000)
  54 H      4.849067    1.617713   20.305781    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828700    3.197835   20.339533    ( 0.0000,  0.0000,  0.0000)
  56 H      0.372110    5.992116   19.675612    ( 0.0000,  0.0000,  0.0000)
  57 H      7.471292    6.939716   18.614598    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748301    6.914077   20.055576    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070352    9.070187   19.676823    ( 0.0000,  0.0000,  0.0000)
  60 H      4.249063    9.096090   18.622628    ( 0.0000,  0.0000,  0.0000)
  61 H      0.812812    8.268755   19.722295    ( 0.0000,  0.0000,  0.0000)
  62 H      1.265140    9.239001   18.586427    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853410    6.058435   20.310404    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847682    7.649274   20.319617    ( 0.0000,  0.0000,  0.0000)
  65 O      7.727374    2.563048   19.541616    ( 0.0000,  0.0000,  0.0000)
  66 O      4.060721    4.655209   19.621247    ( 0.0000,  0.0000,  0.0000)
  67 O      1.321301    0.222171   19.577008    ( 0.0000,  0.0000,  0.0000)
  68 O      5.348254    2.411970   20.664589    ( 0.0000,  0.0000,  0.0000)
  69 O      7.704060    6.955902   19.582210    ( 0.0000,  0.0000,  0.0000)
  70 O      4.080017    9.091441   19.602374    ( 0.0000,  0.0000,  0.0000)
  71 O      1.304688    4.663798   19.549978    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362718    6.855003   20.651721    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.862720    1.481352   14.193950    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.148895    3.705728   14.198036    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.435723    1.476714   14.177755    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.723840    3.697629   14.187692    ( 0.0000,  0.0000,  0.0000)
  85 Cu    14.000801    4.448988   16.279605    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.711104    2.206971   16.277727    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.440412    4.437322   16.257073    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.152099    2.208537   16.276183    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.441006    5.928979   14.185424    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.727987    8.153308   14.186808    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006772    5.926631   14.176691    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.287722    8.155220   14.178415    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.286121    6.661940   16.254868    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.001071    8.881451   16.293835    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.725717    6.665102   16.289654    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.013047    1.470666   14.209720    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.288355    3.693680   14.197629    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.869435    4.443882   16.316042    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.291459    2.208844   16.324734    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.871284    5.919869   14.189198    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152803    8.153027   14.174351    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.435937    8.891678   16.254337    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.155681    6.662200   16.265815    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.859557    8.883910   16.245793    ( 0.0000,  0.0000,  0.0000)
 121 H      8.213132    1.748779   19.855263    ( 0.0000,  0.0000,  0.0000)
 122 H     14.325201    2.496966   20.024939    ( 0.0000,  0.0000,  0.0000)
 123 H     10.636826    4.776769   19.631345    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960534    4.824425   18.635776    ( 0.0000,  0.0000,  0.0000)
 125 H      8.657021    3.859934   19.652215    ( 0.0000,  0.0000,  0.0000)
 126 H     12.391677    1.586228   20.268675    ( 0.0000,  0.0000,  0.0000)
 127 H     12.338979    3.176799   20.307984    ( 0.0000,  0.0000,  0.0000)
 128 H      8.670768    5.509821   19.691551    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007698    6.879241   18.610669    ( 0.0000,  0.0000,  0.0000)
 130 H     13.796657    6.750727   20.314384    ( 0.0000,  0.0000,  0.0000)
 131 H     10.778716    8.942687   19.633538    ( 0.0000,  0.0000,  0.0000)
 132 H     12.021958    8.904444   18.624759    ( 0.0000,  0.0000,  0.0000)
 133 H      8.617193    8.289742   19.690613    ( 0.0000,  0.0000,  0.0000)
 134 H      9.086573    9.337729   18.605367    ( 0.0000,  0.0000,  0.0000)
 135 H     12.299960    5.872289   20.179730    ( 0.0000,  0.0000,  0.0000)
 136 H     12.396480    7.613638   20.273714    ( 0.0000,  0.0000,  0.0000)
 137 O     15.244408    2.558862   19.563258    ( 0.0000,  0.0000,  0.0000)
 138 O     11.730950    4.817210   19.600190    ( 0.0000,  0.0000,  0.0000)
 139 O      9.206064    0.223726   19.575516    ( 0.0000,  0.0000,  0.0000)
 140 O     12.840069    2.405446   20.653052    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220133    6.849257   19.589884    ( 0.0000,  0.0000,  0.0000)
 142 O     11.811281    8.918607   19.593297    ( 0.0000,  0.0000,  0.0000)
 143 O      9.250736    4.697649   19.566213    ( 0.0000,  0.0000,  0.0000)
 144 O     12.822740    6.747698   20.660835    ( 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  23:37:36  -3.54   +inf  -530.200942    3             
iter:   2  23:38:26  -4.89  -3.22  -530.191386    3             
iter:   3  23:39:15  -4.85  -3.34  -530.184726    3             
iter:   4  23:40:05  -4.64  -3.45  -530.183145    3             
iter:   5  23:40:55  -5.47  -3.49  -530.180289    2             
iter:   6  23:41:45  -5.43  -3.68  -530.178930    2             
iter:   7  23:42:35  -5.56  -3.85  -530.179130    2             
iter:   8  23:43:25  -6.03  -3.98  -530.178755    2             
iter:   9  23:44:15  -6.08  -4.18  -530.178377    2             
iter:  10  23:45:05  -6.56  -4.34  -530.178330    2             
iter:  11  23:45:55  -6.79  -4.42  -530.178332    2             
iter:  12  23:46:44  -7.05  -4.53  -530.178355    2             
iter:  13  23:47:34  -7.87  -4.65  -530.178337    2             

Converged after 13 iterations.

Dipole moment: (89.338395, -36.959782, -0.712363) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1212.620423
Potential:     +910.770923
External:        +0.000000
XC:            -249.582445
Entropy (-ST):   -1.112079
Local:          +21.809648
--------------------------
Free energy:   -530.734376
Extrapolated:  -530.178337

Fermi level: -2.63257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.73699    0.36983
  0   591     -2.71015    0.34238
  0   592     -2.64602    0.26678
  0   593     -2.59923    0.20870

  1   590     -2.71895    0.35172
  1   591     -2.70080    0.33212
  1   592     -2.68653    0.31585
  1   593     -2.65013    0.27189


No gap

Forces in eV/Ang:
  0 Cu    0.00186    0.00454    0.04135
  1 Cu   -0.00365    0.00595    0.04256
  2 Cu    0.00193    0.00052    0.04325
  3 Cu    0.00559    0.00617    0.04547
  4 Cu    0.00692    0.00095   -0.07480
  5 Cu   -0.01650    0.00638   -0.06301
  6 Cu    0.02616   -0.00691    0.02032
  7 Cu    0.02552    0.01010   -0.02385
  8 Cu   -0.00152    0.01101    0.00792
  9 Cu   -0.00193   -0.02649   -0.02617
 10 Cu    0.01129    0.01088    0.01454
 11 Cu    0.02556   -0.00955   -0.01320
 12 Cu   -0.00669   -0.03168    0.00641
 13 Cu    0.02996    0.02332    0.01811
 14 Cu    0.01969    0.01040   -0.00909
 15 Cu   -0.00046   -0.02390   -0.01356
 16 Cu   -0.00213   -0.00074    0.04362
 17 Cu   -0.00235    0.00316    0.04293
 18 Cu    0.00256   -0.00624    0.03723
 19 Cu    0.00310    0.00131    0.03929
 20 Cu   -0.01537   -0.00189   -0.08853
 21 Cu   -0.01389   -0.01853   -0.06801
 22 Cu    0.00409   -0.04422   -0.01848
 23 Cu    0.01132    0.02114   -0.00578
 24 Cu   -0.01454   -0.01118   -0.01112
 25 Cu   -0.00065   -0.01762    0.02090
 26 Cu    0.01466   -0.01338   -0.00761
 27 Cu    0.02674    0.00229   -0.00155
 28 Cu    0.00709   -0.01638   -0.00531
 29 Cu   -0.01856    0.00304   -0.00287
 30 Cu    0.00368   -0.00080    0.04311
 31 Cu    0.00270    0.00113    0.04085
 32 Cu   -0.01771    0.02686   -0.04315
 33 Cu   -0.02264   -0.00220   -0.05633
 34 Cu   -0.00653    0.03169   -0.03235
 35 Cu   -0.02021   -0.00371   -0.02999
 36 Cu   -0.01264    0.00765   -0.02014
 37 Cu   -0.01847    0.01246    0.01599
 38 Cu    0.00186   -0.00246    0.03960
 39 Cu    0.00097    0.00331    0.04186
 40 Cu   -0.00788    0.00257   -0.10295
 41 Cu    0.00647   -0.00336   -0.08040
 42 Cu    0.00634   -0.00593   -0.08613
 43 Cu   -0.01063    0.01465   -0.00482
 44 Cu    0.00267   -0.01627   -0.00041
 45 Cu   -0.01886   -0.02293   -0.00393
 46 Cu    0.00146    0.04544    0.01406
 47 Cu    0.02274   -0.01991   -0.00482
 48 H    -0.04610    0.07760   -0.04443
 49 H     0.06123    0.02261   -0.04886
 50 H    -0.08565   -0.00435    0.00325
 51 H     0.01263   -0.00039   -0.07451
 52 H    -0.03069   -0.03639   -0.02268
 53 H     0.02735    0.00146   -0.37182
 54 H     0.07367    0.12009    0.05753
 55 H    -0.05519    0.09323   -0.03513
 56 H    -0.00652    0.00322   -0.00214
 57 H     0.01549    0.00339    0.00816
 58 H     0.16131    0.00724   -0.07103
 59 H     0.03913    0.00160   -0.00091
 60 H     0.01187    0.00180   -0.03104
 61 H    -0.06549   -0.11169    0.01532
 62 H    -0.00126   -0.00400   -0.02398
 63 H     0.01894    0.01658    0.00640
 64 H    -0.00534    0.01959   -0.00769
 65 O    -0.03523   -0.12021    0.08869
 66 O     0.08316    0.01868    0.07185
 67 O     0.07522    0.14653    0.01445
 68 O    -0.01675   -0.22706   -0.03126
 69 O    -0.24603   -0.00313    0.08036
 70 O    -0.04862    0.00615    0.03734
 71 O     0.00774    0.05415    0.42460
 72 O     0.01319   -0.03781   -0.01672
 73 Cu    0.00011    0.00389    0.04337
 74 Cu   -0.00282    0.00427    0.04109
 75 Cu   -0.00027    0.00217    0.04192
 76 Cu    0.00117    0.00137    0.04293
 77 Cu   -0.01794    0.01432   -0.04530
 78 Cu   -0.02321    0.01098   -0.06350
 79 Cu    0.00122   -0.02395   -0.03272
 80 Cu    0.02131    0.00790   -0.03767
 81 Cu    0.00066    0.01103    0.01195
 82 Cu   -0.00325   -0.02295   -0.01734
 83 Cu    0.01079    0.01109    0.01413
 84 Cu    0.02160   -0.01104   -0.01353
 85 Cu   -0.00545   -0.03133    0.00343
 86 Cu    0.02503    0.02208    0.01034
 87 Cu    0.01377    0.00979   -0.01381
 88 Cu   -0.00733   -0.02269   -0.01222
 89 Cu   -0.00142   -0.00212    0.04226
 90 Cu   -0.00178    0.00133    0.04446
 91 Cu    0.00117   -0.00314    0.03812
 92 Cu    0.00192    0.00294    0.03603
 93 Cu   -0.01304   -0.00118   -0.09388
 94 Cu   -0.01315   -0.01710   -0.06797
 95 Cu   -0.00633   -0.03376   -0.06557
 96 Cu    0.01250    0.02065   -0.00710
 97 Cu   -0.01312   -0.01364   -0.01305
 98 Cu    0.00113   -0.01576    0.01720
 99 Cu    0.01462   -0.01568   -0.01275
100 Cu    0.02944    0.00252   -0.00727
101 Cu    0.00669   -0.01602   -0.00980
102 Cu   -0.02323    0.00168   -0.00538
103 Cu   -0.00256   -0.00085    0.03970
104 Cu   -0.00012    0.00687    0.04042
105 Cu   -0.01720    0.02228   -0.04688
106 Cu   -0.02334    0.01333   -0.00878
107 Cu   -0.00393    0.03322   -0.02878
108 Cu   -0.00959   -0.00346   -0.01841
109 Cu   -0.00229    0.01500    0.00361
110 Cu   -0.01814    0.01495    0.00893
111 Cu    0.00223   -0.00179    0.04250
112 Cu    0.00091    0.00414    0.03988
113 Cu   -0.00814   -0.02277   -0.07363
114 Cu    0.00484   -0.00576   -0.08246
115 Cu   -0.00447   -0.01279   -0.05356
116 Cu   -0.00738    0.01362    0.00381
117 Cu    0.00208   -0.01572    0.00286
118 Cu   -0.02431   -0.02573   -0.00798
119 Cu   -0.00343    0.04312    0.01501
120 Cu    0.01895   -0.01935   -0.00187
121 H    -0.04966    0.08791   -0.05842
122 H     0.06094    0.03177   -0.05057
123 H    -0.00718   -0.00191   -0.01899
124 H     0.04151    0.01021   -0.21614
125 H    -0.03055   -0.01850   -0.00174
126 H     0.16800    0.33612    0.15061
127 H    -0.30035    0.45913   -0.21210
128 H    -0.02996    0.03216    0.00196
129 H     0.00910    0.00095    0.04274
130 H    -0.02908    0.00832    0.00854
131 H    -0.02045    0.00457   -0.01343
132 H     0.04795   -0.00001   -0.24854
133 H     0.00633   -0.00147   -0.00184
134 H     0.01491   -0.02096    0.07082
135 H     0.00224    0.01277    0.00023
136 H     0.00693   -0.00773   -0.00205
137 O    -0.04880   -0.10436    0.10577
138 O    -0.02156    0.03247    0.24700
139 O    -0.02308    0.03463   -0.08358
140 O     0.14794   -0.84368    0.04631
141 O    -0.01018   -0.00586   -0.03948
142 O    -0.02708    0.02985    0.29432
143 O     0.07059   -0.01641   -0.01097
144 O     0.02403   -0.01817   -0.01733

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                   |  
 |    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     1.150842    1.480773   14.194409    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442315    3.699129   14.175956    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727129    1.477670   14.183538    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013654    3.697636   14.192856    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279698    4.444345   16.284761    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997438    2.209230   16.288032    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711781    4.436547   16.256034    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433559    2.212295   16.278481    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725694    5.929810   14.183571    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015800    8.152149   14.184983    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292597    5.922631   14.180323    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577112    8.154588   14.173250    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571076    6.664304   16.239318    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286839    8.882975   16.282009    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003267    6.662157   16.283600    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303555    1.478417   14.215107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585119    3.697739   14.225064    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152153    4.441148   16.239706    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578256    2.208247   16.351077    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159152    5.928564   14.172346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440976    8.154311   14.175374    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717286    8.889915   16.252178    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433033    6.660085   16.273786    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145715    8.884548   16.246877    ( 0.0000,  0.0000,  0.0000)
  48 H      0.312917    1.719069   19.811044    ( 0.0000,  0.0000,  0.0000)
  49 H      6.808198    2.514747   20.006290    ( 0.0000,  0.0000,  0.0000)
  50 H      3.056406    4.629316   19.726893    ( 0.0000,  0.0000,  0.0000)
  51 H      4.204011    4.644323   18.638615    ( 0.0000,  0.0000,  0.0000)
  52 H      0.714913    3.803645   19.689869    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387576    4.684497   18.558794    ( 0.0000,  0.0000,  0.0000)
  54 H      4.850057    1.618566   20.306492    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828237    3.198449   20.339815    ( 0.0000,  0.0000,  0.0000)
  56 H      0.372437    5.991274   19.675020    ( 0.0000,  0.0000,  0.0000)
  57 H      7.472086    6.939373   18.615246    ( 0.0000,  0.0000,  0.0000)
  58 H      6.752112    6.914254   20.054260    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070298    9.070396   19.677162    ( 0.0000,  0.0000,  0.0000)
  60 H      4.248340    9.095823   18.622466    ( 0.0000,  0.0000,  0.0000)
  61 H      0.811769    8.266707   19.722512    ( 0.0000,  0.0000,  0.0000)
  62 H      1.264930    9.238458   18.585995    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853714    6.058834   20.310631    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847906    7.649338   20.319567    ( 0.0000,  0.0000,  0.0000)
  65 O      7.728832    2.560649   19.547232    ( 0.0000,  0.0000,  0.0000)
  66 O      4.061241    4.655505   19.622855    ( 0.0000,  0.0000,  0.0000)
  67 O      1.322285    0.223046   19.577311    ( 0.0000,  0.0000,  0.0000)
  68 O      5.348609    2.409282   20.663529    ( 0.0000,  0.0000,  0.0000)
  69 O      7.699199    6.955488   19.583601    ( 0.0000,  0.0000,  0.0000)
  70 O      4.078922    9.091412   19.602724    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305639    4.665793   19.555071    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362998    6.854737   20.650905    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.860071    1.482438   14.196479    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.148105    3.704372   14.194080    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.437320    1.478223   14.180944    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.725563    3.697233   14.190571    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.998993    4.444974   16.287384    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.712489    2.208736   16.285234    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.439667    4.438964   16.251476    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.150086    2.207845   16.274810    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.440123    5.930857   14.183444    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.727853    8.151995   14.183888    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006768    5.923613   14.181173    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.288001    8.153456   14.175943    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287819    6.660511   16.255016    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.001191    8.879793   16.287194    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.723618    6.664245   16.288708    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.012376    1.473839   14.211975    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.286604    3.693612   14.200070    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.868471    4.445265   16.311397    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.287561    2.210018   16.332599    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.872201    5.920532   14.188369    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152567    8.155652   14.172785    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.435568    8.891383   16.252760    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.154779    6.668252   16.266658    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.858444    8.883858   16.244846    ( 0.0000,  0.0000,  0.0000)
 121 H      8.215098    1.750098   19.861472    ( 0.0000,  0.0000,  0.0000)
 122 H     14.329418    2.497304   20.028745    ( 0.0000,  0.0000,  0.0000)
 123 H     10.633524    4.777049   19.631403    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960836    4.822396   18.634359    ( 0.0000,  0.0000,  0.0000)
 125 H      8.657880    3.858446   19.654304    ( 0.0000,  0.0000,  0.0000)
 126 H     12.393145    1.587705   20.271420    ( 0.0000,  0.0000,  0.0000)
 127 H     12.334830    3.179793   20.307554    ( 0.0000,  0.0000,  0.0000)
 128 H      8.671012    5.510075   19.691756    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007911    6.878413   18.610722    ( 0.0000,  0.0000,  0.0000)
 130 H     13.796140    6.750243   20.315243    ( 0.0000,  0.0000,  0.0000)
 131 H     10.777788    8.942259   19.633505    ( 0.0000,  0.0000,  0.0000)
 132 H     12.022103    8.903681   18.621685    ( 0.0000,  0.0000,  0.0000)
 133 H      8.617822    8.290135   19.689972    ( 0.0000,  0.0000,  0.0000)
 134 H      9.086884    9.338317   18.606647    ( 0.0000,  0.0000,  0.0000)
 135 H     12.299318    5.871299   20.179636    ( 0.0000,  0.0000,  0.0000)
 136 H     12.397264    7.612782   20.274615    ( 0.0000,  0.0000,  0.0000)
 137 O     15.246110    2.556849   19.569070    ( 0.0000,  0.0000,  0.0000)
 138 O     11.730911    4.818002   19.604139    ( 0.0000,  0.0000,  0.0000)
 139 O      9.205977    0.223404   19.574531    ( 0.0000,  0.0000,  0.0000)
 140 O     12.841664    2.396344   20.653192    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220373    6.848500   19.588705    ( 0.0000,  0.0000,  0.0000)
 142 O     11.811109    8.918311   19.596363    ( 0.0000,  0.0000,  0.0000)
 143 O      9.252433    4.697280   19.565745    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823343    6.746335   20.660258    ( 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  23:49:00  -3.70   +inf  -530.211166    3             
iter:   2  23:49:49  -4.92  -3.28  -530.201913    3             
iter:   3  23:50:39  -5.21  -3.36  -530.199192    2             
iter:   4  23:51:29  -4.74  -3.41  -530.194915    3             
iter:   5  23:52:19  -5.42  -3.63  -530.193174    2             
iter:   6  23:53:09  -5.57  -3.77  -530.192268    2             
iter:   7  23:53:59  -5.81  -3.93  -530.192283    2             
iter:   8  23:54:49  -6.17  -4.03  -530.192170    2             
iter:   9  23:55:38  -6.30  -4.23  -530.191908    2             
iter:  10  23:56:28  -6.94  -4.35  -530.191894    2             
iter:  11  23:57:18  -7.24  -4.43  -530.191879    2             
iter:  12  23:58:08  -6.98  -4.53  -530.191911    2             
iter:  13  23:58:58  -7.83  -4.68  -530.191909    2             

Converged after 13 iterations.

Dipole moment: (89.493014, -36.751684, -0.724832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.352631
Potential:     +911.331426
External:        +0.000000
XC:            -249.404391
Entropy (-ST):   -1.112205
Local:          +21.789790
--------------------------
Free energy:   -530.748011
Extrapolated:  -530.191909

Fermi level: -2.63711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74156    0.36986
  0   591     -2.71474    0.34244
  0   592     -2.65090    0.26720
  0   593     -2.60381    0.20875

  1   590     -2.72348    0.35172
  1   591     -2.70473    0.33145
  1   592     -2.69078    0.31552
  1   593     -2.65492    0.27220


No gap

Forces in eV/Ang:
  0 Cu    0.00208    0.00184    0.04220
  1 Cu   -0.00331    0.00561    0.04300
  2 Cu    0.00232   -0.00216    0.04613
  3 Cu    0.00597    0.00556    0.04752
  4 Cu    0.01269   -0.00163   -0.07106
  5 Cu   -0.01564    0.01248   -0.05449
  6 Cu    0.02497   -0.00606    0.02405
  7 Cu    0.02478    0.01173   -0.01865
  8 Cu    0.00178    0.00825   -0.00025
  9 Cu   -0.00120   -0.01570   -0.00412
 10 Cu    0.00447    0.00672    0.00084
 11 Cu    0.00892   -0.00392   -0.02489
 12 Cu   -0.00313   -0.00280   -0.00658
 13 Cu    0.00553    0.01024   -0.00384
 14 Cu    0.00639    0.00696    0.01076
 15 Cu   -0.00003   -0.01378   -0.00273
 16 Cu   -0.00180    0.00239    0.04365
 17 Cu   -0.00239    0.00352    0.04193
 18 Cu    0.00316   -0.00355    0.03753
 19 Cu    0.00365    0.00169    0.03877
 20 Cu   -0.01537   -0.01085   -0.08929
 21 Cu   -0.01022   -0.01792   -0.06111
 22 Cu    0.00103   -0.04148   -0.01263
 23 Cu    0.01205    0.01174    0.00469
 24 Cu   -0.01074   -0.00377   -0.00120
 25 Cu   -0.00036   -0.00538    0.00291
 26 Cu    0.01117   -0.00324   -0.00076
 27 Cu    0.01282    0.00647   -0.00491
 28 Cu    0.00495   -0.01398    0.01698
 29 Cu   -0.00866    0.00391    0.00036
 30 Cu    0.00384   -0.00385    0.04354
 31 Cu    0.00255    0.00097    0.04092
 32 Cu   -0.01937    0.02747   -0.03716
 33 Cu   -0.02906   -0.00469   -0.05493
 34 Cu   -0.00189    0.01206   -0.03704
 35 Cu   -0.00431   -0.00155   -0.03158
 36 Cu    0.00132    0.00705    0.01049
 37 Cu    0.00379    0.00319   -0.00845
 38 Cu    0.00202    0.00025    0.04181
 39 Cu    0.00132    0.00381    0.04185
 40 Cu   -0.00735    0.00292   -0.11116
 41 Cu    0.00492   -0.00296   -0.09050
 42 Cu    0.00583   -0.00374   -0.09520
 43 Cu   -0.01203    0.00893    0.00490
 44 Cu    0.00122   -0.02239    0.00623
 45 Cu   -0.01594   -0.01616    0.00204
 46 Cu    0.00002    0.01475    0.00747
 47 Cu    0.01498   -0.01463    0.00656
 48 H    -0.01029    0.00291   -0.01943
 49 H    -0.01842    0.00664   -0.00607
 50 H    -0.00925   -0.00171    0.00269
 51 H     0.00604   -0.00040   -0.00888
 52 H     0.00127    0.01253   -0.01238
 53 H     0.00053    0.00139   -0.01176
 54 H     0.00397    0.01135    0.00754
 55 H    -0.00601    0.01046   -0.00318
 56 H    -0.00197    0.00113   -0.00022
 57 H    -0.00490    0.00086   -0.00566
 58 H    -0.01131   -0.00123    0.00079
 59 H     0.00126   -0.00095    0.00082
 60 H     0.00420    0.00061   -0.00224
 61 H    -0.00521   -0.00969   -0.00056
 62 H     0.00067   -0.00347    0.00357
 63 H     0.00101   -0.00007    0.00036
 64 H    -0.00586    0.00906   -0.00254
 65 O     0.00874   -0.00631   -0.01197
 66 O     0.00462    0.00220   -0.00077
 67 O    -0.00597    0.02509    0.00050
 68 O     0.00497   -0.01982   -0.00380
 69 O     0.02536    0.00461    0.00576
 70 O     0.00204    0.00570    0.00264
 71 O    -0.01061   -0.02205    0.01763
 72 O     0.00584   -0.00461    0.00767
 73 Cu   -0.00042    0.00099    0.04475
 74 Cu   -0.00296    0.00403    0.04397
 75 Cu   -0.00052   -0.00071    0.04177
 76 Cu    0.00069    0.00118    0.04361
 77 Cu   -0.01199    0.01292   -0.04153
 78 Cu   -0.02227    0.01681   -0.05575
 79 Cu    0.00126   -0.02286   -0.02745
 80 Cu    0.02218    0.00966   -0.03204
 81 Cu    0.00497    0.00731    0.00201
 82 Cu    0.00076   -0.01413    0.00055
 83 Cu    0.00558    0.00651    0.00342
 84 Cu    0.00667   -0.00597   -0.02342
 85 Cu    0.00100   -0.00335   -0.00770
 86 Cu    0.00668    0.00936   -0.00256
 87 Cu    0.00487    0.00650    0.01260
 88 Cu    0.00038   -0.01189   -0.00535
 89 Cu   -0.00164    0.00078    0.04571
 90 Cu   -0.00171    0.00192    0.04717
 91 Cu    0.00075   -0.00029    0.03927
 92 Cu    0.00152    0.00323    0.03805
 93 Cu   -0.01267   -0.00994   -0.09362
 94 Cu   -0.00895   -0.01634   -0.06072
 95 Cu   -0.01022   -0.03217   -0.05895
 96 Cu    0.01243    0.01110    0.00388
 97 Cu   -0.01049   -0.00596   -0.00034
 98 Cu    0.00068   -0.00393    0.00360
 99 Cu    0.01010   -0.00673   -0.00114
100 Cu    0.01341    0.00560   -0.00178
101 Cu    0.00517   -0.01404    0.01933
102 Cu   -0.00777    0.00237    0.00236
103 Cu   -0.00247   -0.00378    0.04357
104 Cu   -0.00010    0.00636    0.04430
105 Cu   -0.01873    0.02324   -0.04069
106 Cu   -0.02867    0.01133   -0.00827
107 Cu   -0.00151    0.01180   -0.03350
108 Cu    0.00033   -0.00166   -0.02380
109 Cu    0.00816    0.00879    0.01451
110 Cu    0.00331    0.00543   -0.00551
111 Cu    0.00182    0.00115    0.04204
112 Cu    0.00038    0.00430    0.03879
113 Cu   -0.00747   -0.02416   -0.08109
114 Cu    0.00406   -0.00524   -0.09239
115 Cu   -0.00489   -0.01031   -0.06213
116 Cu   -0.00897    0.01000    0.00508
117 Cu    0.00240   -0.02093    0.00815
118 Cu   -0.01456   -0.01682    0.00379
119 Cu    0.00110    0.01268    0.00637
120 Cu    0.01509   -0.01309    0.00007
121 H    -0.00684    0.00381   -0.02085
122 H    -0.02132    0.00679   -0.00691
123 H     0.01499   -0.00033   -0.00276
124 H     0.00196    0.00773   -0.00930
125 H    -0.00227    0.01058   -0.00629
126 H     0.01456    0.04303    0.01433
127 H    -0.02513    0.04321   -0.02317
128 H     0.00407   -0.00871   -0.00151
129 H     0.00026    0.00177    0.00396
130 H     0.00118    0.00391   -0.00439
131 H     0.00850    0.00078   -0.00459
132 H     0.00010    0.00166   -0.00552
133 H    -0.00102   -0.00829    0.00386
134 H     0.00398   -0.00363   -0.00413
135 H     0.00310    0.00446   -0.00409
136 H     0.00056    0.00129   -0.00538
137 O     0.00946   -0.00113   -0.00777
138 O    -0.01913   -0.00110    0.00487
139 O    -0.01160    0.02119    0.00416
140 O     0.01514   -0.06923   -0.00371
141 O    -0.00077    0.00834    0.00094
142 O    -0.00957    0.00684    0.01344
143 O    -0.01326   -0.00316    0.00121
144 O    -0.00052    0.00763    0.01404

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            |  
 |    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     1.151891    1.481142   14.193366    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442340    3.698142   14.177237    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726790    1.477717   14.182117    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013821    3.697545   14.188897    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279901    4.445988   16.281345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997021    2.209517   16.283984    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712697    4.436624   16.259423    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434013    2.211061   16.278903    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727468    5.930338   14.184885    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014882    8.152463   14.186189    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292699    5.923377   14.178867    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578267    8.155263   14.174208    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571622    6.665677   16.238604    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287288    8.882227   16.286520    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003209    6.662992   16.283988    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303817    1.478455   14.210311    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585815    3.697733   14.221016    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153046    4.441431   16.242975    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580206    2.208114   16.346518    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157469    5.928992   14.173449    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441072    8.150731   14.176716    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715570    8.888344   16.252917    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433273    6.659092   16.274175    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147455    8.883031   16.247876    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310850    1.718970   19.806519    ( 0.0000,  0.0000,  0.0000)
  49 H      6.806492    2.515440   20.003367    ( 0.0000,  0.0000,  0.0000)
  50 H      3.057274    4.628928   19.726843    ( 0.0000,  0.0000,  0.0000)
  51 H      4.204892    4.644056   18.638174    ( 0.0000,  0.0000,  0.0000)
  52 H      0.714218    3.804248   19.688011    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387471    4.684747   18.558906    ( 0.0000,  0.0000,  0.0000)
  54 H      4.849770    1.618884   20.306708    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828059    3.198928   20.339470    ( 0.0000,  0.0000,  0.0000)
  56 H      0.371753    5.992200   19.675257    ( 0.0000,  0.0000,  0.0000)
  57 H      7.471487    6.939605   18.614840    ( 0.0000,  0.0000,  0.0000)
  58 H      6.750067    6.914035   20.054673    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070827    9.070253   19.677026    ( 0.0000,  0.0000,  0.0000)
  60 H      4.249160    9.096020   18.621991    ( 0.0000,  0.0000,  0.0000)
  61 H      0.812471    8.267919   19.722188    ( 0.0000,  0.0000,  0.0000)
  62 H      1.265138    9.238477   18.586500    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853717    6.058528   20.310542    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847745    7.649507   20.319640    ( 0.0000,  0.0000,  0.0000)
  65 O      7.727030    2.561037   19.544472    ( 0.0000,  0.0000,  0.0000)
  66 O      4.060600    4.655461   19.621592    ( 0.0000,  0.0000,  0.0000)
  67 O      1.320570    0.223603   19.577181    ( 0.0000,  0.0000,  0.0000)
  68 O      5.348955    2.409224   20.663651    ( 0.0000,  0.0000,  0.0000)
  69 O      7.702681    6.956032   19.583486    ( 0.0000,  0.0000,  0.0000)
  70 O      4.079177    9.091939   19.603032    ( 0.0000,  0.0000,  0.0000)
  71 O      1.304998    4.664191   19.554722    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362933    6.855101   20.651687    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.861660    1.482735   14.195617    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.148539    3.703495   14.195854    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.437285    1.478268   14.179968    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.725476    3.696800   14.186817    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.999916    4.446342   16.283389    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.712625    2.208941   16.281827    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.440511    4.438889   16.255112    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.150981    2.206902   16.274843    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.441820    5.931179   14.184711    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.726828    8.151992   14.185109    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006819    5.924459   14.179683    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.288912    8.153570   14.176918    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288437    6.661714   16.254791    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.001741    8.879031   16.292031    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.723830    6.664839   16.289288    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.012500    1.473646   14.207463    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.287397    3.693474   14.196468    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.869671    4.445532   16.314971    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.289596    2.210085   16.328786    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.870857    5.921274   14.189223    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152920    8.152318   14.174251    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.434272    8.889851   16.253866    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.155264    6.666989   16.266882    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.860406    8.882587   16.245189    ( 0.0000,  0.0000,  0.0000)
 121 H      8.213817    1.749686   19.856625    ( 0.0000,  0.0000,  0.0000)
 122 H     14.327428    2.498027   20.025178    ( 0.0000,  0.0000,  0.0000)
 123 H     10.636485    4.776900   19.631047    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960957    4.824070   18.633751    ( 0.0000,  0.0000,  0.0000)
 125 H      8.656545    3.859356   19.652834    ( 0.0000,  0.0000,  0.0000)
 126 H     12.393556    1.590611   20.271283    ( 0.0000,  0.0000,  0.0000)
 127 H     12.334845    3.181788   20.305855    ( 0.0000,  0.0000,  0.0000)
 128 H      8.670334    5.510225   19.691714    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007846    6.878978   18.611247    ( 0.0000,  0.0000,  0.0000)
 130 H     13.796327    6.750855   20.314472    ( 0.0000,  0.0000,  0.0000)
 131 H     10.778101    8.942571   19.632973    ( 0.0000,  0.0000,  0.0000)
 132 H     12.022177    8.904190   18.621532    ( 0.0000,  0.0000,  0.0000)
 133 H      8.617698    8.289411   19.690636    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087265    9.337638   18.606232    ( 0.0000,  0.0000,  0.0000)
 135 H     12.299956    5.872322   20.179315    ( 0.0000,  0.0000,  0.0000)
 136 H     12.396987    7.613184   20.273708    ( 0.0000,  0.0000,  0.0000)
 137 O     15.244038    2.557284   19.566983    ( 0.0000,  0.0000,  0.0000)
 138 O     11.728883    4.817453   19.602963    ( 0.0000,  0.0000,  0.0000)
 139 O      9.204660    0.225187   19.574917    ( 0.0000,  0.0000,  0.0000)
 140 O     12.842056    2.395218   20.652600    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220595    6.849116   19.589084    ( 0.0000,  0.0000,  0.0000)
 142 O     11.811118    8.919086   19.597144    ( 0.0000,  0.0000,  0.0000)
 143 O      9.252132    4.696912   19.565768    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823116    6.747738   20.661804    ( 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  00:00:23  -4.01   +inf  -530.214304    3             
iter:   2  00:01:13  -4.55  -3.20  -530.205180    3             
iter:   3  00:02:03  -5.31  -3.30  -530.194693    2             
iter:   4  00:02:53  -5.09  -3.61  -530.193090    3             
iter:   5  00:03:43  -5.74  -3.83  -530.192835    2             
iter:   6  00:04:32  -6.07  -4.00  -530.192481    2             
iter:   7  00:05:22  -6.35  -4.14  -530.192435    2             
iter:   8  00:06:12  -6.42  -4.25  -530.192448    2             
iter:   9  00:07:02  -6.55  -4.44  -530.192319    2             
iter:  10  00:07:52  -7.15  -4.64  -530.192320    2             
iter:  11  00:08:42  -7.80  -4.75  -530.192319    2             

Converged after 11 iterations.

Dipole moment: (89.296065, -36.589566, -0.726123) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.383143
Potential:     +911.334477
External:        +0.000000
XC:            -249.388299
Entropy (-ST):   -1.112145
Local:          +21.800719
--------------------------
Free energy:   -530.748392
Extrapolated:  -530.192319

Fermi level: -2.63780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74242    0.37002
  0   591     -2.71504    0.34202
  0   592     -2.65179    0.26746
  0   593     -2.60440    0.20864

  1   590     -2.72449    0.35205
  1   591     -2.70534    0.33135
  1   592     -2.69158    0.31565
  1   593     -2.65565    0.27225


No gap

Forces in eV/Ang:
  0 Cu    0.00202    0.00306    0.04224
  1 Cu   -0.00323    0.00584    0.04301
  2 Cu    0.00222   -0.00101    0.04580
  3 Cu    0.00593    0.00549    0.04748
  4 Cu    0.00789   -0.00091   -0.07834
  5 Cu   -0.01608    0.00726   -0.05442
  6 Cu    0.02559   -0.00529    0.00676
  7 Cu    0.02195    0.00805   -0.02552
  8 Cu   -0.00068   -0.00509    0.00508
  9 Cu    0.00189    0.00053   -0.00622
 10 Cu    0.00453   -0.00285    0.00877
 11 Cu    0.00561    0.00072    0.00091
 12 Cu    0.00059   -0.01657   -0.00467
 13 Cu    0.01733    0.00640    0.00059
 14 Cu    0.00532    0.00313   -0.01446
 15 Cu    0.00084   -0.01009   -0.00635
 16 Cu   -0.00190    0.00105    0.04373
 17 Cu   -0.00243    0.00322    0.04247
 18 Cu    0.00319   -0.00469    0.03800
 19 Cu    0.00349    0.00142    0.03936
 20 Cu   -0.01538   -0.00661   -0.08715
 21 Cu   -0.01295   -0.01541   -0.06771
 22 Cu    0.00335   -0.03955   -0.01927
 23 Cu   -0.00179   -0.00255   -0.00327
 24 Cu    0.00200    0.00217   -0.00329
 25 Cu    0.00080   -0.00521    0.01024
 26 Cu   -0.00067    0.00142   -0.00391
 27 Cu    0.00910   -0.00296    0.00207
 28 Cu    0.00158    0.00142   -0.01243
 29 Cu   -0.00566   -0.00041   -0.00066
 30 Cu    0.00380   -0.00207    0.04338
 31 Cu    0.00241    0.00116    0.04080
 32 Cu   -0.01511    0.02469   -0.04317
 33 Cu   -0.02452   -0.00414   -0.06175
 34 Cu   -0.00146    0.00307   -0.00330
 35 Cu   -0.00300    0.00355   -0.00535
 36 Cu   -0.00405    0.00306   -0.01412
 37 Cu   -0.01137    0.00532   -0.00237
 38 Cu    0.00183   -0.00087    0.04187
 39 Cu    0.00131    0.00352    0.04269
 40 Cu   -0.00669    0.00299   -0.10908
 41 Cu    0.00465   -0.00305   -0.08804
 42 Cu    0.00597   -0.00381   -0.08517
 43 Cu    0.00293   -0.00437   -0.00312
 44 Cu    0.00049    0.00104   -0.00715
 45 Cu   -0.00341   -0.00404   -0.00112
 46 Cu   -0.00027    0.01169    0.01061
 47 Cu    0.00515   -0.00363   -0.00261
 48 H    -0.01905   -0.00010   -0.01654
 49 H    -0.01645   -0.00130   -0.00231
 50 H    -0.05341   -0.00468   -0.00069
 51 H     0.00464   -0.00093   -0.03340
 52 H    -0.02214   -0.02309   -0.00383
 53 H     0.00309    0.00235   -0.02727
 54 H     0.00568    0.01002    0.00820
 55 H     0.01285   -0.01544    0.00886
 56 H     0.00613   -0.01420    0.00362
 57 H     0.01820    0.00394    0.03561
 58 H     0.08891    0.00607   -0.03254
 59 H    -0.00580    0.00150    0.00138
 60 H    -0.00104    0.00133    0.02991
 61 H    -0.03684   -0.05749    0.01066
 62 H     0.00006    0.00044   -0.02815
 63 H     0.01635    0.01815    0.00773
 64 H    -0.00252    0.01203   -0.00328
 65 O     0.02206   -0.00301    0.00087
 66 O     0.06305    0.01001    0.03929
 67 O     0.04892    0.07873    0.02412
 68 O    -0.02658    0.01228   -0.01659
 69 O    -0.15659   -0.00659    0.00858
 70 O     0.00865   -0.00246   -0.03319
 71 O     0.01876    0.03377    0.03854
 72 O     0.00663   -0.03103   -0.01903
 73 Cu   -0.00026    0.00223    0.04475
 74 Cu   -0.00278    0.00419    0.04334
 75 Cu   -0.00036    0.00058    0.04200
 76 Cu    0.00090    0.00094    0.04369
 77 Cu   -0.01703    0.01303   -0.04785
 78 Cu   -0.02209    0.01189   -0.05502
 79 Cu    0.00171   -0.02211   -0.04373
 80 Cu    0.01901    0.00610   -0.03823
 81 Cu   -0.00005   -0.00268    0.00541
 82 Cu   -0.00058    0.00227   -0.00375
 83 Cu    0.00517   -0.00344    0.00820
 84 Cu    0.00561    0.00093    0.00047
 85 Cu   -0.00075   -0.01472   -0.00128
 86 Cu    0.01685    0.00589   -0.00036
 87 Cu    0.00946    0.00336   -0.01373
 88 Cu    0.00004   -0.00980   -0.00615
 89 Cu   -0.00164   -0.00059    0.04532
 90 Cu   -0.00183    0.00153    0.04702
 91 Cu    0.00107   -0.00147    0.03944
 92 Cu    0.00160    0.00299    0.03806
 93 Cu   -0.01289   -0.00585   -0.09238
 94 Cu   -0.01122   -0.01430   -0.06683
 95 Cu   -0.00796   -0.03037   -0.06544
 96 Cu    0.00012   -0.00250   -0.00342
 97 Cu    0.00280    0.00141   -0.00347
 98 Cu    0.00044   -0.00601    0.00837
 99 Cu   -0.00028    0.00198   -0.00468
100 Cu    0.01033   -0.00225    0.00088
101 Cu    0.00324    0.00015   -0.01079
102 Cu   -0.00493   -0.00205    0.00087
103 Cu   -0.00263   -0.00213    0.04275
104 Cu   -0.00034    0.00664    0.04345
105 Cu   -0.01515    0.02016   -0.04618
106 Cu   -0.02348    0.01159   -0.01385
107 Cu    0.00012    0.00347   -0.00178
108 Cu    0.00013    0.00329   -0.00151
109 Cu   -0.00092    0.00510   -0.00444
110 Cu   -0.01083    0.00348   -0.00213
111 Cu    0.00174   -0.00004    0.04241
112 Cu    0.00064    0.00417    0.03960
113 Cu   -0.00656   -0.02321   -0.07902
114 Cu    0.00362   -0.00518   -0.08985
115 Cu   -0.00436   -0.01102   -0.05246
116 Cu    0.00342   -0.00541    0.00126
117 Cu    0.00151    0.00053   -0.00597
118 Cu   -0.00164   -0.00585   -0.00106
119 Cu    0.00126    0.01142    0.00857
120 Cu    0.00600   -0.00305   -0.00215
121 H    -0.01851    0.00829   -0.02398
122 H    -0.03714   -0.00504    0.00586
123 H    -0.04887   -0.00269   -0.00598
124 H    -0.00474    0.00587   -0.01708
125 H    -0.00778    0.00143   -0.00552
126 H    -0.04442   -0.06594   -0.03357
127 H     0.03727   -0.05117    0.02167
128 H     0.01644   -0.02615   -0.00577
129 H    -0.00062    0.00353   -0.00124
130 H    -0.02169    0.00846    0.01104
131 H    -0.00024    0.00399    0.00372
132 H    -0.00515    0.00301    0.02918
133 H     0.01302    0.02246   -0.00359
134 H     0.00186   -0.00683   -0.00056
135 H     0.00489    0.02456    0.02062
136 H    -0.00462    0.01197   -0.00187
137 O     0.03751    0.01053   -0.00595
138 O     0.10444    0.01264    0.02895
139 O    -0.01512   -0.01386   -0.00176
140 O     0.00209    0.15166    0.01071
141 O    -0.01775    0.01268    0.00214
142 O     0.00075   -0.00905   -0.03374
143 O    -0.03314    0.02282    0.00563
144 O     0.02021   -0.03807   -0.03588

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            |  
 |    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     1.151428    1.480979   14.193826    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442329    3.698578   14.176672    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726940    1.477696   14.182744    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013747    3.697585   14.190644    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279811    4.445263   16.282852    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997205    2.209391   16.285771    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712292    4.436590   16.257927    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433812    2.211606   16.278717    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726685    5.930105   14.184305    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015287    8.152324   14.185657    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292654    5.923048   14.179509    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577757    8.154965   14.173785    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571381    6.665071   16.238919    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287090    8.882557   16.284529    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003235    6.662623   16.283817    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303701    1.478438   14.212428    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585508    3.697736   14.222803    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152652    4.441306   16.241532    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579345    2.208173   16.348530    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158212    5.928803   14.172962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441029    8.152311   14.176123    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716327    8.889037   16.252591    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433167    6.659530   16.274003    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146687    8.883701   16.247435    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311763    1.719013   19.808516    ( 0.0000,  0.0000,  0.0000)
  49 H      6.807245    2.515134   20.004657    ( 0.0000,  0.0000,  0.0000)
  50 H      3.056891    4.629100   19.726865    ( 0.0000,  0.0000,  0.0000)
  51 H      4.204503    4.644174   18.638368    ( 0.0000,  0.0000,  0.0000)
  52 H      0.714525    3.803982   19.688831    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387518    4.684637   18.558857    ( 0.0000,  0.0000,  0.0000)
  54 H      4.849897    1.618744   20.306613    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828137    3.198717   20.339622    ( 0.0000,  0.0000,  0.0000)
  56 H      0.372055    5.991791   19.675153    ( 0.0000,  0.0000,  0.0000)
  57 H      7.471751    6.939503   18.615019    ( 0.0000,  0.0000,  0.0000)
  58 H      6.750970    6.914132   20.054491    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070594    9.070316   19.677086    ( 0.0000,  0.0000,  0.0000)
  60 H      4.248798    9.095933   18.622201    ( 0.0000,  0.0000,  0.0000)
  61 H      0.812161    8.267384   19.722331    ( 0.0000,  0.0000,  0.0000)
  62 H      1.265046    9.238469   18.586277    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853716    6.058663   20.310581    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847816    7.649432   20.319608    ( 0.0000,  0.0000,  0.0000)
  65 O      7.727825    2.560865   19.545690    ( 0.0000,  0.0000,  0.0000)
  66 O      4.060883    4.655481   19.622149    ( 0.0000,  0.0000,  0.0000)
  67 O      1.321327    0.223357   19.577238    ( 0.0000,  0.0000,  0.0000)
  68 O      5.348802    2.409250   20.663597    ( 0.0000,  0.0000,  0.0000)
  69 O      7.701144    6.955792   19.583537    ( 0.0000,  0.0000,  0.0000)
  70 O      4.079064    9.091706   19.602896    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305281    4.664898   19.554876    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362962    6.854940   20.651342    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.860958    1.482604   14.195998    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.148348    3.703882   14.195071    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.437301    1.478249   14.180399    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.725514    3.696991   14.188474    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.999509    4.445738   16.285152    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.712565    2.208851   16.283331    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.440139    4.438922   16.253507    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.150586    2.207318   16.274829    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.441071    5.931037   14.184152    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.727281    8.151993   14.184570    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006796    5.924085   14.180341    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.288510    8.153520   14.176488    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288164    6.661183   16.254890    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.001498    8.879367   16.289896    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.723737    6.664577   16.289032    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.012445    1.473731   14.209455    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.287047    3.693535   14.198058    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.869141    4.445414   16.313394    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.288698    2.210056   16.330469    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.871450    5.920946   14.188846    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152764    8.153789   14.173604    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.434844    8.890527   16.253378    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.155050    6.667547   16.266783    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.859540    8.883148   16.245038    ( 0.0000,  0.0000,  0.0000)
 121 H      8.214383    1.749868   19.858765    ( 0.0000,  0.0000,  0.0000)
 122 H     14.328307    2.497708   20.026752    ( 0.0000,  0.0000,  0.0000)
 123 H     10.635178    4.776966   19.631204    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960904    4.823331   18.634020    ( 0.0000,  0.0000,  0.0000)
 125 H      8.657134    3.858954   19.653483    ( 0.0000,  0.0000,  0.0000)
 126 H     12.393375    1.589328   20.271343    ( 0.0000,  0.0000,  0.0000)
 127 H     12.334839    3.180907   20.306605    ( 0.0000,  0.0000,  0.0000)
 128 H      8.670633    5.510159   19.691732    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007875    6.878729   18.611015    ( 0.0000,  0.0000,  0.0000)
 130 H     13.796245    6.750585   20.314812    ( 0.0000,  0.0000,  0.0000)
 131 H     10.777963    8.942433   19.633208    ( 0.0000,  0.0000,  0.0000)
 132 H     12.022144    8.903966   18.621600    ( 0.0000,  0.0000,  0.0000)
 133 H      8.617753    8.289731   19.690343    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087097    9.337938   18.606415    ( 0.0000,  0.0000,  0.0000)
 135 H     12.299675    5.871871   20.179457    ( 0.0000,  0.0000,  0.0000)
 136 H     12.397109    7.613006   20.274108    ( 0.0000,  0.0000,  0.0000)
 137 O     15.244953    2.557092   19.567905    ( 0.0000,  0.0000,  0.0000)
 138 O     11.729778    4.817695   19.603482    ( 0.0000,  0.0000,  0.0000)
 139 O      9.205241    0.224400   19.574747    ( 0.0000,  0.0000,  0.0000)
 140 O     12.841883    2.395715   20.652861    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220497    6.848844   19.588917    ( 0.0000,  0.0000,  0.0000)
 142 O     11.811114    8.918744   19.596799    ( 0.0000,  0.0000,  0.0000)
 143 O      9.252265    4.697074   19.565758    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823216    6.747119   20.661121    ( 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  00:10:07  -4.68   +inf  -530.201650    3             
iter:   2  00:10:57  -4.85  -3.39  -530.198147    3             
iter:   3  00:11:47  -5.74  -3.50  -530.193236    2             
iter:   4  00:12:37  -5.81  -3.96  -530.192911    3             
iter:   5  00:13:26  -6.52  -4.22  -530.192791    2             
iter:   6  00:14:16  -7.01  -4.39  -530.192753    2             
iter:   7  00:15:06  -7.03  -4.48  -530.192754    2             
iter:   8  00:15:56  -7.18  -4.63  -530.192782    2             
iter:   9  00:16:46  -7.75  -4.82  -530.192771    2             

Converged after 9 iterations.

Dipole moment: (89.383077, -36.660296, -0.725691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.245936
Potential:     +911.220359
External:        +0.000000
XC:            -249.409125
Entropy (-ST):   -1.112146
Local:          +21.798004
--------------------------
Free energy:   -530.748844
Extrapolated:  -530.192771

Fermi level: -2.63714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74171    0.36997
  0   591     -2.71458    0.34224
  0   592     -2.65102    0.26732
  0   593     -2.60367    0.20855

  1   590     -2.72368    0.35189
  1   591     -2.70474    0.33142
  1   592     -2.69084    0.31555
  1   593     -2.65508    0.27237


No gap

Forces in eV/Ang:
  0 Cu    0.00169    0.00273    0.04283
  1 Cu   -0.00385    0.00546    0.04298
  2 Cu    0.00265   -0.00124    0.04602
  3 Cu    0.00590    0.00605    0.04730
  4 Cu    0.01020   -0.00163   -0.07273
  5 Cu   -0.01570    0.00995   -0.05309
  6 Cu    0.02519   -0.00610    0.01838
  7 Cu    0.02311    0.01076   -0.02046
  8 Cu    0.00016    0.00267    0.00201
  9 Cu    0.00003   -0.01028   -0.00584
 10 Cu    0.00494    0.00275    0.00464
 11 Cu    0.00888   -0.00282   -0.01316
 12 Cu   -0.00012   -0.00941   -0.00395
 13 Cu    0.01379    0.00830   -0.00020
 14 Cu    0.00926    0.00364    0.00178
 15 Cu    0.00179   -0.01158   -0.00486
 16 Cu   -0.00185    0.00129    0.04415
 17 Cu   -0.00161    0.00353    0.04330
 18 Cu    0.00213   -0.00422    0.03827
 19 Cu    0.00267    0.00165    0.04005
 20 Cu   -0.01550   -0.00881   -0.08666
 21 Cu   -0.01219   -0.01675   -0.06236
 22 Cu    0.00264   -0.04075   -0.01385
 23 Cu    0.00634    0.00630    0.00054
 24 Cu   -0.00562   -0.00154   -0.00082
 25 Cu    0.00008   -0.00580    0.00748
 26 Cu    0.00645   -0.00156   -0.00030
 27 Cu    0.01130    0.00331   -0.00158
 28 Cu    0.00458   -0.00652    0.00427
 29 Cu   -0.00462    0.00302    0.00081
 30 Cu    0.00388   -0.00280    0.04378
 31 Cu    0.00324    0.00072    0.04100
 32 Cu   -0.01704    0.02696   -0.03906
 33 Cu   -0.02656   -0.00461   -0.05598
 34 Cu   -0.00182    0.01013   -0.02114
 35 Cu   -0.00506   -0.00011   -0.01949
 36 Cu   -0.00135    0.00272   -0.00327
 37 Cu   -0.00376    0.00389   -0.00250
 38 Cu    0.00282   -0.00047    0.04188
 39 Cu    0.00133    0.00352    0.04350
 40 Cu   -0.00623    0.00228   -0.10809
 41 Cu    0.00397   -0.00360   -0.08761
 42 Cu    0.00591   -0.00331   -0.08912
 43 Cu   -0.00608    0.00385    0.00002
 44 Cu    0.00075   -0.01238   -0.00005
 45 Cu   -0.00656   -0.01075   -0.00031
 46 Cu    0.00204    0.01384    0.00815
 47 Cu    0.01050   -0.00907    0.00033
 48 H    -0.01462    0.00148   -0.01386
 49 H    -0.01553    0.00057   -0.00313
 50 H    -0.03327   -0.00316   -0.00036
 51 H     0.00325   -0.00081   -0.02209
 52 H    -0.01047   -0.00724   -0.00665
 53 H     0.00245    0.00165   -0.02069
 54 H     0.00508    0.01057    0.00722
 55 H     0.00418   -0.00464    0.00339
 56 H     0.00330   -0.00767    0.00175
 57 H     0.00977    0.00242    0.01562
 58 H     0.04696    0.00322   -0.01758
 59 H    -0.00238    0.00056    0.00110
 60 H     0.00044    0.00105    0.01590
 61 H    -0.02351   -0.03682    0.00540
 62 H    -0.00054   -0.00144   -0.01407
 63 H     0.00865    0.01066    0.00471
 64 H    -0.00487    0.01036   -0.00294
 65 O     0.01477   -0.00540   -0.01241
 66 O     0.03503    0.00567    0.01892
 67 O     0.02230    0.05341    0.01222
 68 O    -0.01312   -0.00394   -0.01231
 69 O    -0.07306   -0.00191    0.00656
 70 O     0.00640    0.00154   -0.01647
 71 O     0.00625    0.00832    0.03008
 72 O     0.00126   -0.01930   -0.00498
 73 Cu   -0.00085    0.00209    0.04520
 74 Cu   -0.00359    0.00385    0.04317
 75 Cu    0.00004    0.00039    0.04264
 76 Cu    0.00076    0.00135    0.04383
 77 Cu   -0.01444    0.01248   -0.04283
 78 Cu   -0.02192    0.01439   -0.05459
 79 Cu    0.00135   -0.02304   -0.03202
 80 Cu    0.02034    0.00872   -0.03300
 81 Cu    0.00256    0.00323    0.00442
 82 Cu    0.00066   -0.00845   -0.00130
 83 Cu    0.00644    0.00260    0.00550
 84 Cu    0.00800   -0.00395   -0.01282
 85 Cu   -0.00019   -0.01001   -0.00762
 86 Cu    0.01096    0.00760   -0.00210
 87 Cu    0.00646    0.00379    0.00240
 88 Cu   -0.00058   -0.01092   -0.00342
 89 Cu   -0.00155   -0.00024    0.04497
 90 Cu   -0.00095    0.00172    0.04727
 91 Cu   -0.00006   -0.00118    0.03970
 92 Cu    0.00078    0.00322    0.03843
 93 Cu   -0.01281   -0.00795   -0.09054
 94 Cu   -0.01060   -0.01531   -0.06137
 95 Cu   -0.00845   -0.03122   -0.05940
 96 Cu    0.00776    0.00578    0.00011
 97 Cu   -0.00444   -0.00316   -0.00156
 98 Cu    0.00095   -0.00536    0.00547
 99 Cu    0.00597   -0.00334   -0.00276
100 Cu    0.01168    0.00265   -0.00409
101 Cu    0.00305   -0.00632    0.00260
102 Cu   -0.00853    0.00127    0.00034
103 Cu   -0.00263   -0.00273    0.04262
104 Cu    0.00039    0.00639    0.04306
105 Cu   -0.01687    0.02248   -0.04141
106 Cu   -0.02589    0.01113   -0.00951
107 Cu   -0.00054    0.01026   -0.01956
108 Cu   -0.00081   -0.00044   -0.01432
109 Cu    0.00256    0.00630    0.00794
110 Cu   -0.00375    0.00489   -0.00461
111 Cu    0.00280    0.00016    0.04300
112 Cu    0.00053    0.00428    0.04078
113 Cu   -0.00614   -0.02419   -0.07883
114 Cu    0.00321   -0.00569   -0.08939
115 Cu   -0.00451   -0.01029   -0.05656
116 Cu   -0.00359    0.00402    0.00384
117 Cu    0.00221   -0.01203    0.00208
118 Cu   -0.00962   -0.01212    0.00003
119 Cu   -0.00042    0.01290    0.00995
120 Cu    0.00940   -0.00949    0.00066
121 H    -0.01302    0.00718   -0.01919
122 H    -0.02849   -0.00283    0.00251
123 H    -0.02201   -0.00177   -0.00593
124 H    -0.00358    0.00428   -0.01360
125 H    -0.00338    0.00437   -0.00597
126 H    -0.01697   -0.01993   -0.01227
127 H     0.00957   -0.01201    0.00309
128 H     0.01179   -0.01754   -0.00499
129 H     0.00044    0.00241    0.00098
130 H    -0.01221    0.00602    0.00535
131 H     0.00289    0.00297    0.00095
132 H    -0.00179    0.00256    0.01342
133 H     0.00627    0.00852   -0.00158
134 H     0.00197   -0.00392   -0.00316
135 H     0.00370    0.01653    0.01115
136 H    -0.00227    0.00731   -0.00259
137 O     0.02347    0.00519   -0.01220
138 O     0.04461    0.00716    0.01536
139 O    -0.01287    0.00182   -0.00214
140 O     0.00887    0.04188    0.00047
141 O    -0.00817    0.01182    0.00191
142 O    -0.00261    0.00107   -0.00936
143 O    -0.01913    0.01179   -0.00052
144 O     0.01117   -0.01491   -0.01131

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            |  
 |    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     1.152795    1.481827   14.192682    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442370    3.696045   14.177789    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727124    1.478118   14.181389    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014929    3.697164   14.183542    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280054    4.446525   16.277929    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998083    2.210686   16.280412    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714475    4.437147   16.262781    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434617    2.208592   16.278769    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729878    5.931543   14.186194    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013386    8.152624   14.187219    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292794    5.923344   14.178425    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580079    8.155757   14.175057    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573344    6.667311   16.237739    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288201    8.880678   16.291202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002640    6.664103   16.284421    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303859    1.479571   14.203293    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585937    3.697727   14.214888    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153811    4.442024   16.245746    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581641    2.208415   16.342173    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155179    5.929839   14.174488    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441243    8.145956   14.177956    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713232    8.885704   16.253596    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433723    6.659769   16.275461    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150236    8.880628   16.248826    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307563    1.718775   19.800830    ( 0.0000,  0.0000,  0.0000)
  49 H      6.803778    2.516190   19.999967    ( 0.0000,  0.0000,  0.0000)
  50 H      3.054920    4.628216   19.726748    ( 0.0000,  0.0000,  0.0000)
  51 H      4.206086    4.643716   18.635560    ( 0.0000,  0.0000,  0.0000)
  52 H      0.712228    3.803660   19.685557    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387609    4.685132   18.556896    ( 0.0000,  0.0000,  0.0000)
  54 H      4.849846    1.619983   20.307531    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828506    3.198632   20.339600    ( 0.0000,  0.0000,  0.0000)
  56 H      0.371345    5.992396   19.675663    ( 0.0000,  0.0000,  0.0000)
  57 H      7.472039    6.940075   18.616344    ( 0.0000,  0.0000,  0.0000)
  58 H      6.753248    6.914147   20.053163    ( 0.0000,  0.0000,  0.0000)
  59 H      3.071168    9.070198   19.676987    ( 0.0000,  0.0000,  0.0000)
  60 H      4.250013    9.096324   18.623106    ( 0.0000,  0.0000,  0.0000)
  61 H      0.811001    8.265754   19.722366    ( 0.0000,  0.0000,  0.0000)
  62 H      1.265301    9.238397   18.585375    ( 0.0000,  0.0000,  0.0000)
  63 H      4.854617    6.059257   20.310920    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847306    7.650453   20.319533    ( 0.0000,  0.0000,  0.0000)
  65 O      7.726153    2.561141   19.540743    ( 0.0000,  0.0000,  0.0000)
  66 O      4.063343    4.655960   19.622238    ( 0.0000,  0.0000,  0.0000)
  67 O      1.320989    0.229096   19.578468    ( 0.0000,  0.0000,  0.0000)
  68 O      5.347871    2.409317   20.662475    ( 0.0000,  0.0000,  0.0000)
  69 O      7.697952    6.956304   19.583895    ( 0.0000,  0.0000,  0.0000)
  70 O      4.079974    9.092577   19.601643    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305304    4.663975   19.557371    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362785    6.853779   20.651791    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.863340    1.483411   14.195347    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.149021    3.701700   14.197371    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.438061    1.478655   14.179728    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.726238    3.695972   14.181693    ( 0.0000,  0.0000,  0.0000)
  85 Cu    14.000766    4.446553   16.279020    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.713915    2.209959   16.278592    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.441917    4.439281   16.258719    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.151728    2.204797   16.274463    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.444307    5.932130   14.185917    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.725356    8.151681   14.186054    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006961    5.924570   14.178987    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.290440    8.153343   14.177521    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290306    6.663136   16.254133    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.002632    8.877494   16.296828    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.723124    6.665529   16.289829    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.012547    1.474563   14.200891    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.288076    3.693308   14.191338    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.871140    4.446503   16.319215    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.291142    2.210679   16.324909    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.869162    5.922425   14.190445    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.153492    8.147815   14.175812    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.432009    8.887105   16.254912    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.155664    6.667288   16.268177    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.863242    8.880379   16.245545    ( 0.0000,  0.0000,  0.0000)
 121 H      8.211480    1.749718   19.850148    ( 0.0000,  0.0000,  0.0000)
 122 H     14.323184    2.498432   20.021703    ( 0.0000,  0.0000,  0.0000)
 123 H     10.636937    4.776586   19.630068    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960696    4.826102   18.631718    ( 0.0000,  0.0000,  0.0000)
 125 H      8.654714    3.860459   19.650829    ( 0.0000,  0.0000,  0.0000)
 126 H     12.391728    1.590476   20.269511    ( 0.0000,  0.0000,  0.0000)
 127 H     12.336494    3.181436   20.305000    ( 0.0000,  0.0000,  0.0000)
 128 H      8.670609    5.508892   19.691215    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007821    6.879774   18.611850    ( 0.0000,  0.0000,  0.0000)
 130 H     13.795174    6.752078   20.314319    ( 0.0000,  0.0000,  0.0000)
 131 H     10.778456    8.943188   19.632541    ( 0.0000,  0.0000,  0.0000)
 132 H     12.022059    8.904940   18.622655    ( 0.0000,  0.0000,  0.0000)
 133 H      8.618326    8.289703   19.691101    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087882    9.336564   18.605691    ( 0.0000,  0.0000,  0.0000)
 135 H     12.300977    5.875110   20.180210    ( 0.0000,  0.0000,  0.0000)
 136 H     12.396482    7.614327   20.272574    ( 0.0000,  0.0000,  0.0000)
 137 O     15.243743    2.558492   19.564090    ( 0.0000,  0.0000,  0.0000)
 138 O     11.731671    4.817638   19.603457    ( 0.0000,  0.0000,  0.0000)
 139 O      9.202014    0.226933   19.574858    ( 0.0000,  0.0000,  0.0000)
 140 O     12.843113    2.400304   20.652002    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220091    6.850776   19.589610    ( 0.0000,  0.0000,  0.0000)
 142 O     11.811086    8.919890   19.596983    ( 0.0000,  0.0000,  0.0000)
 143 O      9.250364    4.697642   19.565617    ( 0.0000,  0.0000,  0.0000)
 144 O     12.824104    6.747468   20.662057    ( 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  00:18:11  -3.46   +inf  -530.294516    3             
iter:   2  00:19:01  -3.86  -2.86  -530.252714    3             
iter:   3  00:19:51  -4.65  -2.97  -530.199106    3             
iter:   4  00:20:41  -4.39  -3.34  -530.192700    3             
iter:   5  00:21:31  -5.31  -3.61  -530.191122    3             
iter:   6  00:22:21  -5.71  -3.78  -530.190369    2             
iter:   7  00:23:10  -5.67  -3.90  -530.190257    2             
iter:   8  00:24:00  -6.10  -4.06  -530.190384    2             
iter:   9  00:24:50  -6.07  -4.22  -530.189951    2             
iter:  10  00:25:40  -6.81  -4.29  -530.189914    2             
iter:  11  00:26:30  -7.08  -4.43  -530.189885    2             
iter:  12  00:27:20  -6.90  -4.48  -530.189903    2             
iter:  13  00:28:10  -7.71  -4.67  -530.189917    2             

Converged after 13 iterations.

Dipole moment: (88.983662, -36.244740, -0.733141) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.771355
Potential:     +911.615235
External:        +0.000000
XC:            -249.274485
Entropy (-ST):   -1.111981
Local:          +21.796679
--------------------------
Free energy:   -530.745907
Extrapolated:  -530.189917

Fermi level: -2.64019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74489    0.37010
  0   591     -2.71700    0.34156
  0   592     -2.65457    0.26794
  0   593     -2.60686    0.20872

  1   590     -2.72727    0.35246
  1   591     -2.70756    0.33116
  1   592     -2.69426    0.31599
  1   593     -2.65797    0.27217


No gap

Forces in eV/Ang:
  0 Cu    0.00246    0.00400    0.04254
  1 Cu   -0.00295    0.00589    0.04190
  2 Cu    0.00184    0.00000    0.04567
  3 Cu    0.00592    0.00605    0.04697
  4 Cu    0.00458   -0.00280   -0.08400
  5 Cu   -0.01557    0.00332   -0.04932
  6 Cu    0.02647   -0.00484   -0.01418
  7 Cu    0.01878    0.00511   -0.03132
  8 Cu   -0.00155   -0.02176    0.01051
  9 Cu    0.00680    0.02331    0.00472
 10 Cu    0.00076   -0.01565    0.01448
 11 Cu   -0.00644    0.00870    0.03214
 12 Cu    0.00867   -0.01508   -0.00065
 13 Cu    0.01802   -0.00696    0.00299
 14 Cu   -0.00081   -0.00328   -0.03074
 15 Cu    0.00456    0.00218   -0.00315
 16 Cu   -0.00158    0.00016    0.04283
 17 Cu   -0.00215    0.00295    0.04306
 18 Cu    0.00322   -0.00546    0.03792
 19 Cu    0.00369    0.00114    0.03993
 20 Cu   -0.01484   -0.00411   -0.08066
 21 Cu   -0.01339   -0.01133   -0.07186
 22 Cu    0.00454   -0.03533   -0.02349
 23 Cu   -0.01956   -0.02291   -0.00390
 24 Cu    0.02025    0.00828   -0.00142
 25 Cu    0.00190    0.00293    0.01235
 26 Cu   -0.01675    0.00781   -0.00673
 27 Cu   -0.00220   -0.01245    0.01036
 28 Cu   -0.00195    0.01696   -0.03650
 29 Cu    0.00630   -0.00453    0.00544
 30 Cu    0.00414   -0.00114    0.04327
 31 Cu    0.00267    0.00116    0.03975
 32 Cu   -0.01008    0.02277   -0.04766
 33 Cu   -0.02064   -0.00588   -0.06802
 34 Cu    0.00228   -0.01424    0.03860
 35 Cu    0.00586    0.00906    0.02904
 36 Cu   -0.00348   -0.00315   -0.02824
 37 Cu   -0.01586    0.00136    0.00190
 38 Cu    0.00174   -0.00166    0.04162
 39 Cu    0.00131    0.00310    0.04367
 40 Cu   -0.00655    0.00222   -0.10702
 41 Cu    0.00542   -0.00368   -0.08555
 42 Cu    0.00637   -0.00306   -0.07349
 43 Cu    0.02258   -0.02123   -0.00380
 44 Cu   -0.00081    0.02878   -0.01578
 45 Cu    0.01916    0.01285   -0.00184
 46 Cu    0.00128   -0.00472    0.01230
 47 Cu   -0.01150    0.01165   -0.00166
 48 H     0.01108   -0.03098   -0.00286
 49 H     0.03085   -0.00623   -0.02065
 50 H     0.11761   -0.00011   -0.01593
 51 H    -0.01110    0.00143    0.08509
 52 H    -0.01345   -0.02347    0.01413
 53 H    -0.00408    0.00690    0.14238
 54 H    -0.03544   -0.04872   -0.02235
 55 H    -0.02459    0.03290   -0.01384
 56 H    -0.00445    0.01029    0.00688
 57 H    -0.01487    0.00216   -0.04450
 58 H    -0.06157   -0.00009    0.03122
 59 H     0.01186    0.00660   -0.00586
 60 H     0.01113    0.00121   -0.06340
 61 H     0.08366    0.15379   -0.01263
 62 H     0.01163    0.00611    0.03442
 63 H    -0.02927   -0.04051   -0.01810
 64 H     0.03526   -0.05919    0.02451
 65 O    -0.05986    0.05770    0.00415
 66 O    -0.11904   -0.00874   -0.08022
 67 O    -0.09715   -0.18715   -0.02929
 68 O     0.07151    0.02335    0.03832
 69 O     0.09947    0.00607    0.00923
 70 O    -0.02386   -0.01101    0.07368
 71 O     0.01728    0.02988   -0.16386
 72 O    -0.01308    0.11271   -0.00524
 73 Cu   -0.00034    0.00323    0.04486
 74 Cu   -0.00306    0.00428    0.04207
 75 Cu   -0.00047    0.00159    0.04221
 76 Cu    0.00083    0.00136    0.04333
 77 Cu   -0.02164    0.01106   -0.05245
 78 Cu   -0.02154    0.00800   -0.04906
 79 Cu    0.00204   -0.02183   -0.06323
 80 Cu    0.01500    0.00313   -0.04325
 81 Cu   -0.00419   -0.01622    0.00428
 82 Cu    0.00049    0.02341   -0.00106
 83 Cu    0.00079   -0.01709    0.00991
 84 Cu   -0.00281    0.01138    0.03164
 85 Cu    0.00089   -0.01250    0.00433
 86 Cu    0.01616   -0.00649    0.00185
 87 Cu    0.00688   -0.00184   -0.03067
 88 Cu    0.00294   -0.00037    0.00160
 89 Cu   -0.00187   -0.00140    0.04388
 90 Cu   -0.00202    0.00120    0.04723
 91 Cu    0.00084   -0.00228    0.03917
 92 Cu    0.00126    0.00265    0.03826
 93 Cu   -0.01333   -0.00359   -0.08733
 94 Cu   -0.01234   -0.01087   -0.07102
 95 Cu   -0.00738   -0.02683   -0.07009
 96 Cu   -0.01611   -0.02149   -0.00460
 97 Cu    0.02103    0.00984   -0.00032
 98 Cu    0.00039   -0.00111    0.01358
 99 Cu   -0.01512    0.01209   -0.00158
100 Cu   -0.00369   -0.01129    0.00859
101 Cu   -0.00133    0.01469   -0.03647
102 Cu    0.00612   -0.00585    0.00535
103 Cu   -0.00290   -0.00112    0.04214
104 Cu   -0.00057    0.00682    0.04203
105 Cu   -0.01130    0.01778   -0.05092
106 Cu   -0.01880    0.00992   -0.01848
107 Cu    0.00375   -0.01334    0.03987
108 Cu    0.00474    0.00910    0.02992
109 Cu   -0.00751   -0.00146   -0.02326
110 Cu   -0.01657   -0.00355    0.00174
111 Cu    0.00191   -0.00089    0.04237
112 Cu    0.00064    0.00389    0.04060
113 Cu   -0.00630   -0.02348   -0.07616
114 Cu    0.00338   -0.00595   -0.08760
115 Cu   -0.00428   -0.01096   -0.04084
116 Cu    0.02002   -0.02367   -0.00328
117 Cu    0.00049    0.02648   -0.01988
118 Cu    0.01926    0.01099   -0.00154
119 Cu    0.00153   -0.00214    0.01482
120 Cu   -0.01038    0.00938    0.00094
121 H     0.00618   -0.03889    0.00235
122 H     0.04760    0.00947   -0.02999
123 H     0.00746    0.00108    0.00270
124 H    -0.01150    0.00549    0.04808
125 H    -0.01396   -0.01682   -0.00431
126 H     0.06666    0.11415    0.05900
127 H    -0.05230    0.10465   -0.04098
128 H    -0.03789    0.05131    0.00973
129 H    -0.00217    0.00845   -0.01226
130 H     0.03159    0.00126   -0.00247
131 H    -0.01428    0.00743    0.01018
132 H     0.01006    0.00310   -0.02713
133 H    -0.00116    0.02205   -0.00275
134 H    -0.00463   -0.00465   -0.02349
135 H     0.00335   -0.00556    0.01092
136 H     0.02071   -0.03459    0.02733
137 O    -0.08620    0.03947    0.02490
138 O     0.00846    0.01118   -0.06188
139 O     0.02291   -0.03053    0.01743
140 O    -0.02095   -0.22304   -0.02454
141 O     0.02380   -0.00820    0.00116
142 O    -0.00322   -0.00545    0.02936
143 O     0.05132   -0.04417   -0.01328
144 O    -0.06135    0.06171   -0.02958

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            |  
 |    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     1.151839    1.481234   14.193482    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442341    3.697816   14.177008    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726995    1.477823   14.182337    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014103    3.697459   14.188507    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279884    4.445643   16.281371    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997469    2.209780   16.284158    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712949    4.436758   16.259388    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434055    2.210699   16.278732    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727646    5.930538   14.184873    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014715    8.152414   14.186127    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292696    5.923137   14.179183    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578456    8.155204   14.174168    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571972    6.665745   16.238564    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287424    8.881992   16.286537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003056    6.663069   16.283999    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303748    1.478779   14.209679    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585637    3.697733   14.220421    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153001    4.441522   16.242800    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580036    2.208246   16.346617    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157299    5.929115   14.173421    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441094    8.150399   14.176675    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715396    8.888034   16.252894    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433334    6.659602   16.274442    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147755    8.882776   16.247854    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310499    1.718942   19.806203    ( 0.0000,  0.0000,  0.0000)
  49 H      6.806202    2.515452   20.003246    ( 0.0000,  0.0000,  0.0000)
  50 H      3.056298    4.628834   19.726830    ( 0.0000,  0.0000,  0.0000)
  51 H      4.204980    4.644036   18.637523    ( 0.0000,  0.0000,  0.0000)
  52 H      0.713834    3.803885   19.687845    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387545    4.684786   18.558267    ( 0.0000,  0.0000,  0.0000)
  54 H      4.849882    1.619117   20.306889    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828248    3.198691   20.339615    ( 0.0000,  0.0000,  0.0000)
  56 H      0.371841    5.991973   19.675306    ( 0.0000,  0.0000,  0.0000)
  57 H      7.471838    6.939675   18.615418    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751655    6.914136   20.054091    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070767    9.070280   19.677056    ( 0.0000,  0.0000,  0.0000)
  60 H      4.249164    9.096051   18.622473    ( 0.0000,  0.0000,  0.0000)
  61 H      0.811812    8.266894   19.722342    ( 0.0000,  0.0000,  0.0000)
  62 H      1.265123    9.238447   18.586006    ( 0.0000,  0.0000,  0.0000)
  63 H      4.853987    6.058842   20.310683    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847662    7.649740   20.319585    ( 0.0000,  0.0000,  0.0000)
  65 O      7.727322    2.560948   19.544202    ( 0.0000,  0.0000,  0.0000)
  66 O      4.061623    4.655625   19.622176    ( 0.0000,  0.0000,  0.0000)
  67 O      1.321225    0.225084   19.577608    ( 0.0000,  0.0000,  0.0000)
  68 O      5.348522    2.409270   20.663260    ( 0.0000,  0.0000,  0.0000)
  69 O      7.700183    6.955946   19.583645    ( 0.0000,  0.0000,  0.0000)
  70 O      4.079338    9.091968   19.602519    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305288    4.664620   19.555627    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362909    6.854591   20.651477    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.861675    1.482847   14.195802    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.148550    3.703225   14.195763    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.437530    1.478371   14.180197    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.725732    3.696684   14.186434    ( 0.0000,  0.0000,  0.0000)
  85 Cu    13.999887    4.445983   16.283307    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.712971    2.209184   16.281905    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.440674    4.439030   16.255075    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.150930    2.206559   16.274719    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.442045    5.931366   14.184683    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.726701    8.151899   14.185017    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006846    5.924231   14.179933    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.289091    8.153467   14.176799    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288808    6.661771   16.254662    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.001839    8.878803   16.291982    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.723552    6.664863   16.289272    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.012476    1.473982   14.206878    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.287357    3.693467   14.196036    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.869743    4.445742   16.315146    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.289433    2.210243   16.328796    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.870762    5.921391   14.189327    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.152983    8.151992   14.174269    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.433991    8.889497   16.253839    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.155235    6.667469   16.267202    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.860654    8.882315   16.245191    ( 0.0000,  0.0000,  0.0000)
 121 H      8.213509    1.749823   19.856172    ( 0.0000,  0.0000,  0.0000)
 122 H     14.326765    2.497926   20.025233    ( 0.0000,  0.0000,  0.0000)
 123 H     10.635708    4.776851   19.630862    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960841    4.824165   18.633327    ( 0.0000,  0.0000,  0.0000)
 125 H      8.656406    3.859407   19.652684    ( 0.0000,  0.0000,  0.0000)
 126 H     12.392879    1.589673   20.270792    ( 0.0000,  0.0000,  0.0000)
 127 H     12.335337    3.181067   20.306122    ( 0.0000,  0.0000,  0.0000)
 128 H      8.670626    5.509777   19.691577    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007859    6.879043   18.611267    ( 0.0000,  0.0000,  0.0000)
 130 H     13.795923    6.751034   20.314664    ( 0.0000,  0.0000,  0.0000)
 131 H     10.778111    8.942660   19.633007    ( 0.0000,  0.0000,  0.0000)
 132 H     12.022119    8.904259   18.621917    ( 0.0000,  0.0000,  0.0000)
 133 H      8.617925    8.289723   19.690571    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087333    9.337524   18.606197    ( 0.0000,  0.0000,  0.0000)
 135 H     12.300066    5.872845   20.179683    ( 0.0000,  0.0000,  0.0000)
 136 H     12.396921    7.613404   20.273647    ( 0.0000,  0.0000,  0.0000)
 137 O     15.244589    2.557513   19.566757    ( 0.0000,  0.0000,  0.0000)
 138 O     11.730348    4.817678   19.603474    ( 0.0000,  0.0000,  0.0000)
 139 O      9.204270    0.225162   19.574780    ( 0.0000,  0.0000,  0.0000)
 140 O     12.842253    2.397096   20.652603    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220375    6.849426   19.589126    ( 0.0000,  0.0000,  0.0000)
 142 O     11.811106    8.919089   19.596854    ( 0.0000,  0.0000,  0.0000)
 143 O      9.251693    4.697245   19.565716    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823483    6.747224   20.661403    ( 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  00:29:35  -3.87   +inf  -530.223565    3             
iter:   2  00:30:25  -4.47  -3.13  -530.209303    3             
iter:   3  00:31:15  -5.18  -3.23  -530.197376    2             
iter:   4  00:32:05  -4.89  -3.50  -530.194763    3             
iter:   5  00:32:55  -5.63  -3.74  -530.193946    2             
iter:   6  00:33:44  -5.98  -3.93  -530.193532    2             
iter:   7  00:34:34  -6.25  -4.05  -530.193523    2             
iter:   8  00:35:24  -6.39  -4.17  -530.193606    2             
iter:   9  00:36:14  -6.48  -4.35  -530.193463    2             
iter:  10  00:37:04  -7.14  -4.46  -530.193418    2             
iter:  11  00:37:53  -7.55  -4.59  -530.193411    2             

Converged after 11 iterations.

Dipole moment: (89.263892, -36.536281, -0.727068) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.327263
Potential:     +911.265002
External:        +0.000000
XC:            -249.378558
Entropy (-ST):   -1.112120
Local:          +21.803467
--------------------------
Free energy:   -530.749471
Extrapolated:  -530.193411

Fermi level: -2.63795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74251    0.36996
  0   591     -2.71519    0.34202
  0   592     -2.65198    0.26751
  0   593     -2.60458    0.20866

  1   590     -2.72463    0.35203
  1   591     -2.70548    0.33134
  1   592     -2.69180    0.31573
  1   593     -2.65580    0.27225


No gap

Forces in eV/Ang:
  0 Cu    0.00182    0.00327    0.04212
  1 Cu   -0.00401    0.00570    0.04134
  2 Cu    0.00229   -0.00071    0.04556
  3 Cu    0.00575    0.00658    0.04638
  4 Cu    0.00938   -0.00251   -0.07587
  5 Cu   -0.01563    0.00830   -0.05289
  6 Cu    0.02539   -0.00616    0.01095
  7 Cu    0.02255    0.01005   -0.02308
  8 Cu    0.00026   -0.00330    0.00403
  9 Cu    0.00193   -0.00372   -0.00350
 10 Cu    0.00427   -0.00188    0.00614
 11 Cu    0.00667   -0.00044   -0.00281
 12 Cu   -0.00083   -0.01044   -0.00634
 13 Cu    0.01063    0.00635   -0.00003
 14 Cu    0.00329    0.00254   -0.00763
 15 Cu    0.00075   -0.00674   -0.00003
 16 Cu   -0.00193    0.00074    0.04218
 17 Cu   -0.00156    0.00346    0.04228
 18 Cu    0.00193   -0.00499    0.03707
 19 Cu    0.00256    0.00147    0.03925
 20 Cu   -0.01543   -0.00705   -0.08466
 21 Cu   -0.01211   -0.01579   -0.06451
 22 Cu    0.00282   -0.03980   -0.01574
 23 Cu    0.00100    0.00076    0.00020
 24 Cu    0.00042   -0.00023   -0.00181
 25 Cu    0.00087   -0.00343    0.00827
 26 Cu    0.00189   -0.00038   -0.00216
 27 Cu    0.00844   -0.00088    0.00208
 28 Cu    0.00142   -0.00113   -0.00842
 29 Cu   -0.00737   -0.00029    0.00319
 30 Cu    0.00392   -0.00221    0.04262
 31 Cu    0.00330    0.00094    0.03906
 32 Cu   -0.01607    0.02660   -0.04096
 33 Cu   -0.02566   -0.00530   -0.05963
 34 Cu   -0.00041    0.00553   -0.00875
 35 Cu   -0.00291    0.00177   -0.00889
 36 Cu   -0.00047    0.00203   -0.00865
 37 Cu   -0.00492    0.00412   -0.00460
 38 Cu    0.00277   -0.00133    0.04094
 39 Cu    0.00126    0.00329    0.04329
 40 Cu   -0.00650    0.00216   -0.10854
 41 Cu    0.00449   -0.00355   -0.08755
 42 Cu    0.00584   -0.00337   -0.08630
 43 Cu    0.00045   -0.00071    0.00017
 44 Cu    0.00071   -0.00311   -0.00231
 45 Cu   -0.00484   -0.00704    0.00281
 46 Cu   -0.00011    0.00910    0.01326
 47 Cu    0.00548   -0.00669   -0.00005
 48 H    -0.00328   -0.00765   -0.00732
 49 H     0.00040   -0.00252   -0.00645
 50 H     0.01377   -0.00217   -0.00286
 51 H     0.00109   -0.00014    0.01044
 52 H    -0.00983   -0.01118    0.00110
 53 H     0.00007    0.00391    0.02769
 54 H    -0.00687   -0.00756   -0.00300
 55 H    -0.00502    0.00680   -0.00249
 56 H     0.00069   -0.00418    0.00293
 57 H     0.00007    0.00144   -0.00137
 58 H     0.01113    0.00148   -0.00323
 59 H     0.00027    0.00349   -0.00191
 60 H     0.00323    0.00132   -0.00869
 61 H     0.01048    0.02233    0.00114
 62 H     0.00443    0.00339   -0.00059
 63 H    -0.00129   -0.00606   -0.00290
 64 H     0.00929   -0.01057    0.00463
 65 O    -0.00734    0.00877   -0.01709
 66 O    -0.00384   -0.00028   -0.00287
 67 O    -0.00935   -0.01020    0.00309
 68 O     0.00602    0.00431   -0.00033
 69 O    -0.03104   -0.00039    0.00722
 70 O    -0.00253    0.00038    0.00763
 71 O     0.00729    0.01387   -0.02270
 72 O     0.00277    0.01494   -0.00588
 73 Cu   -0.00050    0.00266    0.04412
 74 Cu   -0.00351    0.00413    0.04158
 75 Cu   -0.00016    0.00096    0.04150
 76 Cu    0.00093    0.00188    0.04220
 77 Cu   -0.01533    0.01173   -0.04538
 78 Cu   -0.02165    0.01272   -0.05342
 79 Cu    0.00163   -0.02327   -0.04016
 80 Cu    0.01981    0.00808   -0.03595
 81 Cu    0.00115   -0.00171    0.00443
 82 Cu    0.00059   -0.00227   -0.00139
 83 Cu    0.00457   -0.00236    0.00650
 84 Cu    0.00602   -0.00062   -0.00247
 85 Cu    0.00212   -0.00934   -0.00329
 86 Cu    0.01300    0.00482   -0.00100
 87 Cu    0.00866    0.00215   -0.00747
 88 Cu    0.00216   -0.00734   -0.00276
 89 Cu   -0.00159   -0.00090    0.04344
 90 Cu   -0.00104    0.00151    0.04681
 91 Cu    0.00013   -0.00198    0.03834
 92 Cu    0.00084    0.00300    0.03768
 93 Cu   -0.01288   -0.00649   -0.09001
 94 Cu   -0.01063   -0.01451   -0.06412
 95 Cu   -0.00835   -0.03063   -0.06246
 96 Cu    0.00219    0.00060   -0.00024
 97 Cu    0.00093   -0.00120   -0.00140
 98 Cu    0.00099   -0.00412    0.00761
 99 Cu    0.00159   -0.00098   -0.00224
100 Cu    0.01135   -0.00056    0.00339
101 Cu    0.00478   -0.00269   -0.00514
102 Cu   -0.00308   -0.00091    0.00412
103 Cu   -0.00262   -0.00213    0.04185
104 Cu    0.00036    0.00663    0.04193
105 Cu   -0.01596    0.02203   -0.04452
106 Cu   -0.02474    0.01069   -0.01151
107 Cu    0.00048    0.00580   -0.00665
108 Cu    0.00016    0.00169   -0.00402
109 Cu    0.00242    0.00346   -0.00083
110 Cu   -0.00351    0.00291   -0.00131
111 Cu    0.00292   -0.00056    0.04133
112 Cu    0.00068    0.00414    0.03995
113 Cu   -0.00636   -0.02415   -0.07813
114 Cu    0.00360   -0.00595   -0.08916
115 Cu   -0.00446   -0.01044   -0.05302
116 Cu    0.00172   -0.00108    0.00224
117 Cu    0.00152   -0.00323   -0.00147
118 Cu   -0.00071   -0.00755    0.00033
119 Cu    0.00293    0.00921    0.00951
120 Cu    0.00693   -0.00517   -0.00241
121 H    -0.00589   -0.00597   -0.00753
122 H    -0.00353    0.00191   -0.00632
123 H    -0.01026    0.00026   -0.00171
124 H    -0.00471    0.00294    0.00586
125 H    -0.00669   -0.00172   -0.00414
126 H     0.00872    0.02044    0.01011
127 H    -0.00985    0.02300   -0.00859
128 H    -0.00392    0.00227   -0.00022
129 H    -0.00216    0.00311   -0.00422
130 H     0.00185    0.00269    0.00191
131 H    -0.00183    0.00338    0.00334
132 H     0.00108    0.00170    0.00089
133 H     0.00394    0.01388   -0.00231
134 H    -0.00144   -0.00362   -0.00794
135 H     0.00328    0.00771    0.01025
136 H     0.00466   -0.00668    0.00691
137 O    -0.00833    0.01206   -0.01287
138 O     0.03561    0.00644   -0.00294
139 O    -0.00352   -0.00630    0.00476
140 O     0.00007   -0.02641   -0.00984
141 O    -0.00289    0.00348    0.00135
142 O    -0.00214   -0.00127   -0.00315
143 O    -0.00673   -0.00430   -0.00538
144 O    -0.00768    0.00339   -0.01991

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            |  
 |    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     1.152423    1.481178   14.193450    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442600    3.696386   14.177153    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727578    1.477760   14.182459    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015270    3.697273   14.185098    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279921    4.445097   16.278567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998955    2.210970   16.281882    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714104    4.437300   16.260548    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434484    2.208709   16.278756    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729090    5.931153   14.185713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014004    8.152585   14.186621    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292860    5.922879   14.179668    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579619    8.155570   14.174491    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573714    6.666585   16.238330    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288042    8.881048   16.288370    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002002    6.663661   16.284628    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303789    1.479765   14.204796    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585577    3.697963   14.216035    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153567    4.442071   16.243558    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580534    2.208771   16.343381    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156095    5.929413   14.174096    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441259    8.147380   14.177151    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713583    8.885872   16.253639    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433559    6.660607   16.276587    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149834    8.880761   16.248414    ( 0.0000,  0.0000,  0.0000)
  48 H      0.308509    1.717589   19.802264    ( 0.0000,  0.0000,  0.0000)
  49 H      6.804384    2.515517   20.000766    ( 0.0000,  0.0000,  0.0000)
  50 H      3.057079    4.628221   19.726449    ( 0.0000,  0.0000,  0.0000)
  51 H      4.205773    4.643829   18.637572    ( 0.0000,  0.0000,  0.0000)
  52 H      0.711962    3.802815   19.686621    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387580    4.685493   18.561216    ( 0.0000,  0.0000,  0.0000)
  54 H      4.848975    1.618628   20.306858    ( 0.0000,  0.0000,  0.0000)
  55 H      4.827852    3.199371   20.339337    ( 0.0000,  0.0000,  0.0000)
  56 H      0.371709    5.991641   19.675868    ( 0.0000,  0.0000,  0.0000)
  57 H      7.471876    6.940079   18.615729    ( 0.0000,  0.0000,  0.0000)
  58 H      6.753423    6.914296   20.053340    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070919    9.070633   19.676791    ( 0.0000,  0.0000,  0.0000)
  60 H      4.250039    9.096365   18.621834    ( 0.0000,  0.0000,  0.0000)
  61 H      0.812567    8.268844   19.722487    ( 0.0000,  0.0000,  0.0000)
  62 H      1.265746    9.238821   18.585494    ( 0.0000,  0.0000,  0.0000)
  63 H      4.854127    6.058287   20.310436    ( 0.0000,  0.0000,  0.0000)
  64 H      4.848491    7.648966   20.320073    ( 0.0000,  0.0000,  0.0000)
  65 O      7.726111    2.562530   19.539737    ( 0.0000,  0.0000,  0.0000)
  66 O      4.062238    4.655780   19.621925    ( 0.0000,  0.0000,  0.0000)
  67 O      1.320000    0.226271   19.578605    ( 0.0000,  0.0000,  0.0000)
  68 O      5.348843    2.410010   20.662816    ( 0.0000,  0.0000,  0.0000)
  69 O      7.695867    6.956136   19.584462    ( 0.0000,  0.0000,  0.0000)
  70 O      4.079541    9.092366   19.602910    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305873    4.665376   19.553559    ( 0.0000,  0.0000,  0.0000)
  72 O      5.363238    6.855926   20.651083    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.862781    1.482961   14.196030    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.148912    3.702105   14.196644    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.438388    1.478245   14.180649    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.726646    3.696232   14.183190    ( 0.0000,  0.0000,  0.0000)
  85 Cu    14.000680    4.445380   16.280354    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.714926    2.210114   16.279800    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.442303    4.439445   16.256412    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.151683    2.204699   16.274259    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.443642    5.931818   14.185424    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.726037    8.151704   14.185516    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.007031    5.923965   14.180214    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.290055    8.153360   14.177006    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290963    6.662524   16.254734    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.002849    8.877680   16.294310    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.722985    6.665166   16.290096    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.012592    1.474866   14.202453    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.287877    3.693594   14.192664    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.870962    4.446594   16.317489    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.290166    2.210776   16.326295    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.870005    5.921833   14.190274    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.153455    8.149118   14.174999    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.432781    8.887241   16.254516    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.155854    6.668291   16.268891    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.862979    8.880605   16.245144    ( 0.0000,  0.0000,  0.0000)
 121 H      8.211724    1.748766   19.851833    ( 0.0000,  0.0000,  0.0000)
 122 H     14.323750    2.498349   20.022642    ( 0.0000,  0.0000,  0.0000)
 123 H     10.635318    4.776734   19.630226    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960188    4.825669   18.633237    ( 0.0000,  0.0000,  0.0000)
 125 H      8.654836    3.860091   19.651049    ( 0.0000,  0.0000,  0.0000)
 126 H     12.393064    1.592236   20.271072    ( 0.0000,  0.0000,  0.0000)
 127 H     12.335121    3.183603   20.304618    ( 0.0000,  0.0000,  0.0000)
 128 H      8.670339    5.509317   19.691304    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007566    6.879842   18.611024    ( 0.0000,  0.0000,  0.0000)
 130 H     13.795802    6.751958   20.314642    ( 0.0000,  0.0000,  0.0000)
 131 H     10.778418    8.943351   19.633151    ( 0.0000,  0.0000,  0.0000)
 132 H     12.022156    8.904862   18.622833    ( 0.0000,  0.0000,  0.0000)
 133 H      8.618522    8.291227   19.690637    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087451    9.336543   18.604837    ( 0.0000,  0.0000,  0.0000)
 135 H     12.300990    5.875048   20.181169    ( 0.0000,  0.0000,  0.0000)
 136 H     12.397187    7.613208   20.273803    ( 0.0000,  0.0000,  0.0000)
 137 O     15.243461    2.560018   19.563229    ( 0.0000,  0.0000,  0.0000)
 138 O     11.735269    4.818381   19.602986    ( 0.0000,  0.0000,  0.0000)
 139 O      9.202669    0.225597   19.575453    ( 0.0000,  0.0000,  0.0000)
 140 O     12.842699    2.396602   20.651105    ( 0.0000,  0.0000,  0.0000)
 141 O     15.219790    6.850753   19.589685    ( 0.0000,  0.0000,  0.0000)
 142 O     11.810550    8.919394   19.596201    ( 0.0000,  0.0000,  0.0000)
 143 O      9.249657    4.696878   19.565096    ( 0.0000,  0.0000,  0.0000)
 144 O     12.822864    6.747784   20.659518    ( 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  00:39:19  -4.07   +inf  -530.208872    3             
iter:   2  00:40:09  -4.64  -3.22  -530.202619    3             
iter:   3  00:40:58  -5.42  -3.31  -530.194028    2             
iter:   4  00:41:48  -4.79  -3.58  -530.192474    3             
iter:   5  00:42:38  -5.95  -3.88  -530.191570    3             
iter:   6  00:43:28  -6.03  -4.04  -530.191286    2             
iter:   7  00:44:18  -6.09  -4.15  -530.191357    2             
iter:   8  00:45:08  -6.77  -4.33  -530.191297    2             
iter:   9  00:45:57  -6.52  -4.49  -530.191143    2             
iter:  10  00:46:47  -7.28  -4.54  -530.191139    2             
iter:  11  00:47:37  -7.48  -4.67  -530.191130    2             

Converged after 11 iterations.

Dipole moment: (89.058061, -36.234452, -0.725041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.462562
Potential:     +911.409275
External:        +0.000000
XC:            -249.387898
Entropy (-ST):   -1.111997
Local:          +21.806053
--------------------------
Free energy:   -530.747129
Extrapolated:  -530.191130

Fermi level: -2.63719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74191    0.37012
  0   591     -2.71415    0.34171
  0   592     -2.65137    0.26770
  0   593     -2.60389    0.20876

  1   590     -2.72416    0.35234
  1   591     -2.70458    0.33119
  1   592     -2.69128    0.31600
  1   593     -2.65505    0.27226


No gap

Forces in eV/Ang:
  0 Cu    0.00181    0.00332    0.04282
  1 Cu   -0.00343    0.00587    0.04234
  2 Cu    0.00222   -0.00065    0.04595
  3 Cu    0.00576    0.00567    0.04746
  4 Cu    0.00537   -0.00334   -0.08229
  5 Cu   -0.01545    0.00552   -0.04980
  6 Cu    0.02555   -0.00471   -0.01223
  7 Cu    0.01795    0.00577   -0.03071
  8 Cu   -0.00040   -0.01374    0.00378
  9 Cu    0.00522    0.01532    0.00195
 10 Cu   -0.00105   -0.01070    0.00752
 11 Cu   -0.01003    0.00600    0.02040
 12 Cu    0.00917   -0.00404    0.00181
 13 Cu    0.01020   -0.00905    0.00160
 14 Cu   -0.00159   -0.00260   -0.02346
 15 Cu    0.00446    0.00467   -0.00550
 16 Cu   -0.00195    0.00067    0.04343
 17 Cu   -0.00217    0.00305    0.04313
 18 Cu    0.00289   -0.00488    0.03819
 19 Cu    0.00308    0.00127    0.04000
 20 Cu   -0.01533   -0.00648   -0.08273
 21 Cu   -0.01321   -0.01158   -0.07049
 22 Cu    0.00378   -0.03476   -0.02274
 23 Cu   -0.01496   -0.01595   -0.00427
 24 Cu    0.01419    0.00539   -0.00088
 25 Cu    0.00112    0.00609    0.00686
 26 Cu   -0.01286    0.00487   -0.00397
 27 Cu   -0.00491   -0.00905    0.00524
 28 Cu    0.00075    0.01093   -0.02636
 29 Cu    0.01184   -0.00440    0.00177
 30 Cu    0.00373   -0.00159    0.04336
 31 Cu    0.00248    0.00116    0.04005
 32 Cu   -0.01048    0.02318   -0.04741
 33 Cu   -0.02159   -0.00654   -0.06657
 34 Cu    0.00242   -0.01433    0.02961
 35 Cu    0.00959    0.00577    0.02294
 36 Cu   -0.00032   -0.00369   -0.02815
 37 Cu   -0.00713   -0.00228    0.00173
 38 Cu    0.00187   -0.00107    0.04170
 39 Cu    0.00119    0.00331    0.04323
 40 Cu   -0.00643    0.00225   -0.10933
 41 Cu    0.00485   -0.00365   -0.08810
 42 Cu    0.00631   -0.00319   -0.07834
 43 Cu    0.01767   -0.01388   -0.00462
 44 Cu    0.00022    0.02073   -0.01363
 45 Cu    0.01992    0.01281   -0.00221
 46 Cu    0.00269   -0.00994    0.00335
 47 Cu   -0.01190    0.01199   -0.00197
 48 H    -0.04690    0.07760   -0.03999
 49 H     0.02627    0.00794   -0.02979
 50 H     0.00741   -0.00044   -0.00318
 51 H     0.00355   -0.00004   -0.00068
 52 H     0.02051    0.03483   -0.01007
 53 H     0.01772    0.01080   -0.16252
 54 H     0.01876    0.03373    0.01577
 55 H     0.00197    0.00034   -0.00007
 56 H    -0.02056    0.03479   -0.00215
 57 H    -0.01529    0.00174   -0.01266
 58 H    -0.10561   -0.00017    0.04349
 59 H     0.00714    0.00522   -0.00003
 60 H    -0.00464    0.00220    0.03671
 61 H    -0.02341   -0.02987    0.01261
 62 H     0.00780   -0.00338    0.04747
 63 H     0.02496    0.04814    0.02038
 64 H    -0.03351    0.04719   -0.01745
 65 O    -0.00774   -0.06837    0.05925
 66 O    -0.00672    0.00140    0.00527
 67 O     0.02003    0.04472   -0.06269
 68 O    -0.01644   -0.03267   -0.01696
 69 O     0.17153    0.00070   -0.04655
 70 O    -0.00604    0.00343   -0.03844
 71 O    -0.05405   -0.04250    0.19463
 72 O    -0.02284   -0.10314    0.01466
 73 Cu   -0.00032    0.00254    0.04516
 74 Cu   -0.00275    0.00420    0.04257
 75 Cu   -0.00018    0.00088    0.04257
 76 Cu    0.00099    0.00101    0.04405
 77 Cu   -0.02002    0.01077   -0.05041
 78 Cu   -0.02100    0.01020   -0.05002
 79 Cu    0.00240   -0.02139   -0.06002
 80 Cu    0.01551    0.00386   -0.04219
 81 Cu   -0.00282   -0.00992    0.00069
 82 Cu    0.00077    0.01577   -0.00101
 83 Cu    0.00001   -0.01096    0.00446
 84 Cu   -0.00573    0.00783    0.01991
 85 Cu    0.00209   -0.00389    0.00255
 86 Cu    0.00703   -0.00951   -0.00077
 87 Cu   -0.00003   -0.00219   -0.02260
 88 Cu    0.00250    0.00138    0.00150
 89 Cu   -0.00147   -0.00094    0.04464
 90 Cu   -0.00144    0.00138    0.04734
 91 Cu    0.00105   -0.00172    0.03962
 92 Cu    0.00132    0.00285    0.03833
 93 Cu   -0.01285   -0.00587   -0.08876
 94 Cu   -0.01102   -0.01125   -0.06953
 95 Cu   -0.00798   -0.02683   -0.06903
 96 Cu   -0.01172   -0.01525   -0.00395
 97 Cu    0.01628    0.00694   -0.00025
 98 Cu    0.00065    0.00272    0.00698
 99 Cu   -0.01153    0.00828   -0.00285
100 Cu   -0.00918   -0.00929    0.00501
101 Cu   -0.00269    0.01055   -0.02849
102 Cu    0.00852   -0.00361   -0.00015
103 Cu   -0.00251   -0.00154    0.04239
104 Cu   -0.00022    0.00672    0.04239
105 Cu   -0.01124    0.01844   -0.05010
106 Cu   -0.01931    0.00935   -0.01804
107 Cu    0.00403   -0.01387    0.02888
108 Cu    0.00638    0.00438    0.01913
109 Cu   -0.00461   -0.00102   -0.01879
110 Cu   -0.00935   -0.00527   -0.00128
111 Cu    0.00185   -0.00027    0.04266
112 Cu    0.00071    0.00407    0.04035
113 Cu   -0.00621   -0.02387   -0.07845
114 Cu    0.00392   -0.00579   -0.09010
115 Cu   -0.00400   -0.01102   -0.04533
116 Cu    0.01480   -0.01658   -0.00222
117 Cu    0.00106    0.01902   -0.01565
118 Cu    0.01626    0.01119   -0.00355
119 Cu   -0.00028   -0.00658    0.00967
120 Cu   -0.01117    0.00857    0.00384
121 H    -0.03880    0.05362   -0.04300
122 H     0.04026    0.01455   -0.03466
123 H     0.07515   -0.00239    0.00420
124 H     0.02504    0.01037   -0.06079
125 H    -0.03140   -0.04019   -0.00262
126 H    -0.04434   -0.07183   -0.03545
127 H     0.04705   -0.05312    0.02116
128 H    -0.02626    0.03101    0.00674
129 H     0.00497    0.00512    0.02238
130 H     0.01353    0.00241   -0.00636
131 H    -0.01280    0.00486    0.00052
132 H     0.00868    0.00260   -0.05226
133 H    -0.03189   -0.02835    0.01129
134 H     0.00665   -0.01662    0.04236
135 H    -0.00076   -0.01453   -0.01711
136 H    -0.01704    0.03115   -0.01307
137 O    -0.00840   -0.08334    0.07656
138 O    -0.15926   -0.02349    0.05327
139 O     0.02610    0.04799   -0.06237
140 O     0.00183    0.14629    0.01259
141 O     0.02332   -0.03983   -0.01979
142 O    -0.00172   -0.00158    0.05982
143 O     0.09854    0.01677   -0.00705
144 O     0.02492    0.01487    0.05435

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            |  
 |    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     1.151968    1.481222   14.193475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442398    3.697500   14.177040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727124    1.477809   14.182364    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014361    3.697418   14.187754    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279892    4.445522   16.280752    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997797    2.210043   16.283656    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713204    4.436878   16.259644    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434149    2.210260   16.278738    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727965    5.930673   14.185059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014558    8.152452   14.186236    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292732    5.923080   14.179290    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578712    8.155284   14.174239    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572356    6.665931   16.238512    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287561    8.881783   16.286941    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002823    6.663199   16.284137    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303757    1.478997   14.208601    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585624    3.697784   14.219453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153126    4.441643   16.242967    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580146    2.208362   16.345903    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157033    5.929181   14.173570    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441130    8.149733   14.176780    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714996    8.887557   16.253058    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433384    6.659824   16.274915    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148214    8.882331   16.247978    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310060    1.718643   19.805334    ( 0.0000,  0.0000,  0.0000)
  49 H      6.805801    2.515466   20.002699    ( 0.0000,  0.0000,  0.0000)
  50 H      3.056470    4.628699   19.726746    ( 0.0000,  0.0000,  0.0000)
  51 H      4.205155    4.643990   18.637534    ( 0.0000,  0.0000,  0.0000)
  52 H      0.713420    3.803649   19.687575    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387553    4.684942   18.558918    ( 0.0000,  0.0000,  0.0000)
  54 H      4.849681    1.619009   20.306882    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828161    3.198841   20.339554    ( 0.0000,  0.0000,  0.0000)
  56 H      0.371812    5.991900   19.675430    ( 0.0000,  0.0000,  0.0000)
  57 H      7.471846    6.939764   18.615487    ( 0.0000,  0.0000,  0.0000)
  58 H      6.752045    6.914172   20.053925    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070800    9.070358   19.676997    ( 0.0000,  0.0000,  0.0000)
  60 H      4.249357    9.096120   18.622332    ( 0.0000,  0.0000,  0.0000)
  61 H      0.811979    8.267324   19.722374    ( 0.0000,  0.0000,  0.0000)
  62 H      1.265261    9.238530   18.585893    ( 0.0000,  0.0000,  0.0000)
  63 H      4.854018    6.058719   20.310628    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847845    7.649569   20.319693    ( 0.0000,  0.0000,  0.0000)
  65 O      7.727055    2.561298   19.543216    ( 0.0000,  0.0000,  0.0000)
  66 O      4.061759    4.655659   19.622121    ( 0.0000,  0.0000,  0.0000)
  67 O      1.320955    0.225346   19.577828    ( 0.0000,  0.0000,  0.0000)
  68 O      5.348593    2.409433   20.663162    ( 0.0000,  0.0000,  0.0000)
  69 O      7.699230    6.955988   19.583825    ( 0.0000,  0.0000,  0.0000)
  70 O      4.079383    9.092056   19.602605    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305417    4.664787   19.555170    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362981    6.854885   20.651390    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.861919    1.482872   14.195852    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.148630    3.702978   14.195958    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.437719    1.478343   14.180297    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.725934    3.696584   14.185718    ( 0.0000,  0.0000,  0.0000)
  85 Cu    14.000062    4.445850   16.282655    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.713403    2.209390   16.281440    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.441034    4.439122   16.255370    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.151096    2.206149   16.274617    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.442397    5.931466   14.184847    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.726555    8.151856   14.185127    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006887    5.924172   14.179995    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.289304    8.153443   14.176845    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289284    6.661937   16.254678    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.002062    8.878555   16.292496    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.723427    6.664930   16.289454    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.012501    1.474177   14.205901    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.287472    3.693495   14.195292    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.870012    4.445930   16.315663    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.289595    2.210361   16.328244    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.870595    5.921489   14.189536    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.153087    8.151357   14.174430    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.433724    8.888999   16.253989    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.155371    6.667650   16.267575    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.861167    8.881937   16.245180    ( 0.0000,  0.0000,  0.0000)
 121 H      8.213115    1.749590   19.855214    ( 0.0000,  0.0000,  0.0000)
 122 H     14.326099    2.498019   20.024661    ( 0.0000,  0.0000,  0.0000)
 123 H     10.635621    4.776825   19.630722    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960697    4.824497   18.633307    ( 0.0000,  0.0000,  0.0000)
 125 H      8.656059    3.859558   19.652323    ( 0.0000,  0.0000,  0.0000)
 126 H     12.392920    1.590239   20.270854    ( 0.0000,  0.0000,  0.0000)
 127 H     12.335289    3.181626   20.305790    ( 0.0000,  0.0000,  0.0000)
 128 H      8.670563    5.509676   19.691516    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007794    6.879220   18.611213    ( 0.0000,  0.0000,  0.0000)
 130 H     13.795896    6.751238   20.314659    ( 0.0000,  0.0000,  0.0000)
 131 H     10.778179    8.942813   19.633039    ( 0.0000,  0.0000,  0.0000)
 132 H     12.022127    8.904392   18.622119    ( 0.0000,  0.0000,  0.0000)
 133 H      8.618057    8.290055   19.690586    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087359    9.337308   18.605897    ( 0.0000,  0.0000,  0.0000)
 135 H     12.300270    5.873331   20.180011    ( 0.0000,  0.0000,  0.0000)
 136 H     12.396979    7.613361   20.273681    ( 0.0000,  0.0000,  0.0000)
 137 O     15.244340    2.558066   19.565978    ( 0.0000,  0.0000,  0.0000)
 138 O     11.731434    4.817833   19.603367    ( 0.0000,  0.0000,  0.0000)
 139 O      9.203917    0.225258   19.574929    ( 0.0000,  0.0000,  0.0000)
 140 O     12.842352    2.396987   20.652272    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220246    6.849719   19.589249    ( 0.0000,  0.0000,  0.0000)
 142 O     11.810983    8.919156   19.596710    ( 0.0000,  0.0000,  0.0000)
 143 O      9.251243    4.697164   19.565579    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823346    6.747348   20.660987    ( 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  00:49:02  -4.29   +inf  -530.203727    3             
iter:   2  00:49:52  -4.92  -3.34  -530.199433    3             
iter:   3  00:50:42  -5.67  -3.44  -530.195298    2             
iter:   4  00:51:32  -5.07  -3.68  -530.194329    3             
iter:   5  00:52:22  -6.18  -3.99  -530.193831    3             
iter:   6  00:53:12  -6.22  -4.13  -530.193636    2             
iter:   7  00:54:01  -6.39  -4.24  -530.193664    2             
iter:   8  00:54:51  -6.81  -4.39  -530.193662    2             
iter:   9  00:55:41  -6.76  -4.59  -530.193582    2             
iter:  10  00:56:31  -7.38  -4.69  -530.193564    2             
iter:  11  00:57:20  -7.76  -4.78  -530.193569    2             

Converged after 11 iterations.

Dipole moment: (89.217774, -36.470231, -0.726429) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.310744
Potential:     +911.261972
External:        +0.000000
XC:            -249.381601
Entropy (-ST):   -1.112101
Local:          +21.792855
--------------------------
Free energy:   -530.749619
Extrapolated:  -530.193569

Fermi level: -2.63771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.74230    0.36999
  0   591     -2.71487    0.34193
  0   592     -2.65179    0.26756
  0   593     -2.60436    0.20869

  1   590     -2.72446    0.35211
  1   591     -2.70520    0.33129
  1   592     -2.69161    0.31579
  1   593     -2.65559    0.27229


No gap

Forces in eV/Ang:
  0 Cu    0.00176    0.00306    0.04213
  1 Cu   -0.00373    0.00566    0.04234
  2 Cu    0.00225   -0.00096    0.04530
  3 Cu    0.00573    0.00603    0.04662
  4 Cu    0.00882   -0.00223   -0.07748
  5 Cu   -0.01560    0.00738   -0.05242
  6 Cu    0.02556   -0.00552    0.00558
  7 Cu    0.02182    0.00904   -0.02505
  8 Cu    0.00002   -0.00646    0.00509
  9 Cu    0.00283    0.00117   -0.00304
 10 Cu    0.00347   -0.00426    0.00802
 11 Cu    0.00378    0.00117    0.00297
 12 Cu    0.00293   -0.01147   -0.00509
 13 Cu    0.01315    0.00159   -0.00212
 14 Cu    0.00496    0.00060   -0.01181
 15 Cu    0.00288   -0.00800   -0.00418
 16 Cu   -0.00189    0.00088    0.04337
 17 Cu   -0.00170    0.00342    0.04265
 18 Cu    0.00235   -0.00474    0.03750
 19 Cu    0.00273    0.00154    0.03934
 20 Cu   -0.01531   -0.00681   -0.08491
 21 Cu   -0.01220   -0.01526   -0.06624
 22 Cu    0.00297   -0.03925   -0.01776
 23 Cu   -0.00277   -0.00397   -0.00106
 24 Cu    0.00361    0.00188   -0.00115
 25 Cu    0.00102   -0.00267    0.00869
 26 Cu   -0.00131    0.00159   -0.00241
 27 Cu    0.00649   -0.00246    0.00467
 28 Cu    0.00156    0.00295   -0.01279
 29 Cu   -0.00198    0.00035    0.00257
 30 Cu    0.00385   -0.00226    0.04309
 31 Cu    0.00304    0.00095    0.04029
 32 Cu   -0.01478    0.02581   -0.04268
 33 Cu   -0.02490   -0.00518   -0.06139
 34 Cu    0.00012    0.00150    0.00076
 35 Cu   -0.00099    0.00292   -0.00154
 36 Cu   -0.00170    0.00061   -0.01174
 37 Cu   -0.00646    0.00264   -0.00402
 38 Cu    0.00230   -0.00101    0.04106
 39 Cu    0.00118    0.00357    0.04278
 40 Cu   -0.00638    0.00234   -0.10923
 41 Cu    0.00455   -0.00349   -0.08816
 42 Cu    0.00601   -0.00346   -0.08441
 43 Cu    0.00473   -0.00477   -0.00161
 44 Cu    0.00043    0.00309   -0.00423
 45 Cu    0.00070   -0.00159   -0.00112
 46 Cu    0.00118    0.00824    0.01106
 47 Cu    0.00382   -0.00172   -0.00082
 48 H    -0.01316    0.01249   -0.01441
 49 H     0.00588    0.00188   -0.01199
 50 H     0.01086   -0.00057   -0.00492
 51 H    -0.00052    0.00036    0.00778
 52 H    -0.00413   -0.00238   -0.00304
 53 H     0.00422    0.00457   -0.01470
 54 H    -0.00062    0.00150    0.00206
 55 H    -0.00268    0.00513   -0.00126
 56 H    -0.00374    0.00620    0.00141
 57 H    -0.00418    0.00141   -0.00342
 58 H    -0.01439    0.00175    0.00581
 59 H     0.00291    0.00195   -0.00053
 60 H     0.00161    0.00054    0.00179
 61 H     0.00207    0.00864    0.00242
 62 H     0.00364   -0.00072    0.01037
 63 H     0.00425    0.00724    0.00229
 64 H    -0.00068    0.00267   -0.00072
 65 O    -0.00940   -0.00256   -0.00088
 66 O    -0.01050   -0.00013   -0.00727
 67 O    -0.00557   -0.00837   -0.01160
 68 O     0.00367   -0.00299   -0.00058
 69 O     0.01353    0.00135   -0.00411
 70 O    -0.00237   -0.00175    0.00120
 71 O    -0.00366    0.00158    0.01232
 72 O     0.00034   -0.00397   -0.00395
 73 Cu   -0.00042    0.00237    0.04451
 74 Cu   -0.00322    0.00408    0.04236
 75 Cu   -0.00005    0.00064    0.04204
 76 Cu    0.00101    0.00139    0.04311
 77 Cu   -0.01630    0.01172   -0.04690
 78 Cu   -0.02159    0.01184   -0.05294
 79 Cu    0.00173   -0.02258   -0.04482
 80 Cu    0.01880    0.00702   -0.03776
 81 Cu    0.00015   -0.00415    0.00453
 82 Cu    0.00068    0.00251   -0.00136
 83 Cu    0.00390   -0.00483    0.00679
 84 Cu    0.00427    0.00147    0.00311
 85 Cu    0.00027   -0.01022   -0.00399
 86 Cu    0.01183    0.00225   -0.00171
 87 Cu    0.00719    0.00126   -0.01128
 88 Cu    0.00132   -0.00664   -0.00206
 89 Cu   -0.00162   -0.00071    0.04411
 90 Cu   -0.00128    0.00162    0.04638
 91 Cu    0.00053   -0.00165    0.03883
 92 Cu    0.00104    0.00308    0.03759
 93 Cu   -0.01297   -0.00615   -0.09034
 94 Cu   -0.01075   -0.01410   -0.06582
 95 Cu   -0.00827   -0.03011   -0.06433
 96 Cu   -0.00109   -0.00390   -0.00109
 97 Cu    0.00437    0.00134   -0.00151
 98 Cu    0.00090   -0.00404    0.00792
 99 Cu   -0.00099    0.00212   -0.00238
100 Cu    0.00719   -0.00192    0.00033
101 Cu    0.00313    0.00142   -0.01234
102 Cu   -0.00243   -0.00232    0.00343
103 Cu   -0.00264   -0.00220    0.04185
104 Cu    0.00000    0.00660    0.04234
105 Cu   -0.01506    0.02110   -0.04601
106 Cu   -0.02382    0.01066   -0.01323
107 Cu    0.00141    0.00176    0.00179
108 Cu    0.00114    0.00261    0.00130
109 Cu   -0.00003    0.00235   -0.00491
110 Cu   -0.00617    0.00048   -0.00451
111 Cu    0.00260   -0.00023    0.04214
112 Cu    0.00077    0.00430    0.03996
113 Cu   -0.00616   -0.02384   -0.07882
114 Cu    0.00344   -0.00564   -0.09004
115 Cu   -0.00447   -0.01071   -0.05135
116 Cu    0.00501   -0.00553    0.00169
117 Cu    0.00150    0.00255   -0.00418
118 Cu    0.00095   -0.00300    0.00120
119 Cu    0.00142    0.00691    0.01079
120 Cu    0.00330   -0.00173    0.00024
121 H    -0.01168    0.00848   -0.01562
122 H     0.00740    0.00467   -0.01333
123 H     0.00856    0.00011    0.00021
124 H     0.00371    0.00566   -0.00840
125 H    -0.01281   -0.01070   -0.00369
126 H    -0.00310   -0.00120   -0.00049
127 H     0.00289    0.00382   -0.00201
128 H    -0.00858    0.00849    0.00141
129 H    -0.00035    0.00375    0.00284
130 H     0.00517    0.00335   -0.00074
131 H    -0.00437    0.00266    0.00260
132 H     0.00249    0.00155   -0.01068
133 H    -0.00284    0.00366    0.00127
134 H     0.00103   -0.00693    0.00363
135 H     0.00129    0.00160    0.00100
136 H    -0.00074    0.00234    0.00144
137 O    -0.01267   -0.00598    0.00646
138 O    -0.00360    0.00275    0.00700
139 O     0.00504    0.00219   -0.00914
140 O    -0.00173    0.00130   -0.00570
141 O     0.00464   -0.00273   -0.00085
142 O    -0.00049   -0.00141    0.01298
143 O     0.01145   -0.00167   -0.00649
144 O    -0.00239    0.00802   -0.00823

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.111    62.111   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    417.902   417.902   3.6% ||
Hamiltonian:                                52.482     0.286   0.0% |
 Atomic:                                     3.231     0.022   0.0% |
  XC Correction:                             3.209     3.209   0.0% |
 Calculate atomic Hamiltonians:             39.989    39.989   0.3% |
 Communicate:                                1.955     1.955   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.088     0.088   0.0% |
 XC 3D grid:                                 6.932     6.932   0.1% |
LCAO initialization:                        88.267     0.115   0.0% |
 LCAO eigensolver:                           8.095     0.004   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 6.483     6.483   0.1% |
  Orbital Layouts:                           0.997     0.997   0.0% |
  Potential matrix:                          0.566     0.566   0.0% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              77.276    77.276   0.7% |
 Set positions (LCAO WFS):                   2.781     2.392   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.166     0.166   0.0% |
  mktci:                                     0.217     0.217   0.0% |
PWDescriptor:                                0.135     0.135   0.0% |
Redistribute:                                0.012     0.012   0.0% |
SCF-cycle:                               10788.018     1.102   0.0% |
 Davidson:                                9214.044  2767.098  24.1% |---------|
  Apply H:                                 612.730   595.175   5.2% |-|
   HMM T:                                   17.555    17.555   0.2% |
  Subspace diag:                          1315.388     0.035   0.0% |
   calc_h_matrix:                          810.968   214.243   1.9% ||
    Apply H:                               596.725   578.869   5.0% |-|
     HMM T:                                 17.855    17.855   0.2% |
   diagonalize:                             78.983    78.983   0.7% |
   rotate_psi:                             425.402   425.402   3.7% ||
  calc. matrices:                         2792.404  1595.412  13.9% |-----|
   Apply H:                               1196.992  1162.274  10.1% |---|
    HMM T:                                  34.718    34.718   0.3% |
  diagonalize:                             860.194   860.194   7.5% |--|
  rotate_psi:                              866.230   866.230   7.5% |--|
 Density:                                  836.776     0.007   0.0% |
  Atomic density matrices:                   4.534     4.534   0.0% |
  Mix:                                     515.826   515.826   4.5% |-|
  Multipole moments:                         0.365     0.365   0.0% |
  Pseudo density:                          316.044   316.036   2.8% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              661.434     3.703   0.0% |
  Atomic:                                   40.683     0.296   0.0% |
   XC Correction:                           40.387    40.387   0.4% |
  Calculate atomic Hamiltonians:           502.661   502.661   4.4% |-|
  Communicate:                              25.467    25.467   0.2% |
  Poisson:                                   1.094     1.094   0.0% |
  XC 3D grid:                               87.826    87.826   0.8% |
 Orthonormalize:                            74.662     0.007   0.0% |
  calc_s_matrix:                             8.235     8.235   0.1% |
  inverse-cholesky:                          2.787     2.787   0.0% |
  projections:                              47.956    47.956   0.4% |
  rotate_psi_s:                             15.678    15.678   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      75.369    75.369   0.7% |
-------------------------------------------------------------------
Total:                                             11484.297 100.0%

Date: Mon Sep 13 00:57:47 2021
