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

User:   hhkri@c138.nifl.fysik.dtu.dk
Date:   Sun Sep 12 21:46:56 2021
Arch:   x86_64
Pid:    6892
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: -4355175.149569

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: 378.22 MiB
  Calculator: 2904.69 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: 2854.89 MiB
      Arrays psit_nG: 1366.93 MiB
      Eigensolver: 1455.14 MiB
      Projections: 2.32 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: 149
Number of atomic orbitals: 965
Number of bands in calculation: 718
Bands to converge: occupied states only
Number of valence electrons: 1189

... initialized

Initializing position-dependent things.

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

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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    OCu |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     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     1.162736    1.469672   14.188056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445358    3.692040   14.188406    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732110    1.473545   14.195658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017661    3.693661   14.195830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295297    4.423360   16.312345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015229    2.202683   16.309874    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724552    4.426511   16.281649    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440272    2.196995   16.302194    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730559    5.924617   14.195768    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017936    8.145467   14.196671    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296345    5.917750   14.193769    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583322    8.151602   14.184661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582875    6.654816   16.261961    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294834    8.878339   16.306397    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011891    6.652730   16.308476    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299313    1.468110   14.194608    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585085    3.699762   14.193943    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156023    4.425366   16.277780    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586227    2.199923   16.279603    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161819    5.922899   14.188120    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444950    8.143966   14.189119    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724627    8.879643   16.279404    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439139    6.648924   16.305214    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154888    8.876478   16.280090    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326505    1.778870   19.699724    ( 0.0000,  0.0000,  0.0000)
  49 H      7.420746    2.665805   18.547035    ( 0.0000,  0.0000,  0.0000)
  50 H      6.117510    2.373042   20.090636    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056368    4.560790   19.677685    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207059    4.496939   18.578535    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791200    4.010023   19.676418    ( 0.0000,  0.0000,  0.0000)
  54 H      1.403580    4.900176   18.532875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695762    1.426373   20.054063    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616678    3.153543   20.065317    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365167    6.175397   19.663454    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567543    6.909256   18.584117    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800332    6.849748   20.003505    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054115    9.024105   19.662148    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213362    8.881048   18.584440    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791364    8.470916   19.714844    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356129    9.351097   18.545555    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890434    5.936390   20.279777    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822880    7.513701   20.294856    ( 0.0000,  0.0000,  0.0000)
  66 O      7.535407    2.589359   19.553279    ( 0.0000,  0.0000,  0.0000)
  67 O      4.063280    4.455955   19.579953    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333730    0.403328   19.558934    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127530    2.300050   20.442138    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747727    6.931526   19.572257    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064387    8.955396   19.580864    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347530    4.854221   19.546144    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359054    6.741469   20.641579    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.875330    1.472464   14.185785    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155860    3.693518   14.192290    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444475    1.472963   14.197002    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732810    3.690927   14.194149    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010917    4.421775   16.314078    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727933    2.201235   16.314877    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443202    4.427589   16.268034    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153354    2.198621   16.303574    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446557    5.926106   14.193821    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730550    8.145681   14.199302    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010354    5.917418   14.198701    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293137    8.148236   14.190640    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296906    6.651248   16.287096    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008804    8.873546   16.322494    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728161    6.654005   16.315981    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010301    1.464100   14.199951    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294391    3.695689   14.190007    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867116    4.426386   16.293866    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297840    2.197531   16.283743    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876678    5.920754   14.190938    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159523    8.146744   14.186055    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439056    8.881284   16.286613    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156260    6.655763   16.293070    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867680    8.879860   16.269549    ( 0.0000,  0.0000,  0.0000)
 122 H      8.094292    1.734060   19.654009    ( 0.0000,  0.0000,  0.0000)
 123 H     15.040333    2.639557   18.577791    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625983    2.506847   20.154862    ( 0.0000,  0.0000,  0.0000)
 125 H     10.359333    4.580487   19.757185    ( 0.0000,  0.0000,  0.0000)
 126 H     11.658485    4.436800   18.538442    ( 0.0000,  0.0000,  0.0000)
 127 H      8.606421    3.916558   19.840574    ( 0.0000,  0.0000,  0.0000)
 128 H     12.293289    1.593773   20.105513    ( 0.0000,  0.0000,  0.0000)
 129 H     12.055399    3.467318   19.955734    ( 0.0000,  0.0000,  0.0000)
 130 H      8.696103    5.561598   19.825466    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067417    7.072203   18.554828    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838921    6.732817   20.057495    ( 0.0000,  0.0000,  0.0000)
 133 H     10.750510    8.978740   19.660060    ( 0.0000,  0.0000,  0.0000)
 134 H     11.920966    8.903104   18.583891    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542091    8.417133   19.672400    ( 0.0000,  0.0000,  0.0000)
 136 H      9.114408    9.342706   18.530372    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359446    5.810965   20.033684    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336030    7.510501   20.097132    ( 0.0000,  0.0000,  0.0000)
 139 O     15.185095    2.618425   19.578701    ( 0.0000,  0.0000,  0.0000)
 140 O     11.557984    4.467607   19.547521    ( 0.0000,  0.0000,  0.0000)
 141 O      9.074480    0.380915   19.542489    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642548    2.485208   20.440217    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184074    7.004187   19.564418    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768196    8.905692   19.586423    ( 0.0000,  0.0000,  0.0000)
 145 O      9.203316    4.702315   20.071944    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830932    6.647774   20.431615    ( 0.0000,  0.0000,  0.0000)
 147 H      6.245716    2.975847   17.215692    ( 0.0000,  0.0000,  0.0000)
 148 H     13.959428    2.970980   17.206635    ( 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  21:49:24  +0.55   +inf  -639.373519    3             
iter:   2  21:50:13  -1.42  -1.13  -616.982595    5             
iter:   3  21:51:03  -0.86  -1.17  -695.899137    38            
iter:   4  21:51:52  -0.31  -1.10  -657.538635    38            
iter:   5  21:52:42  -1.65  -1.41  -586.783511    36            
iter:   6  21:53:31  -1.67  -1.54  -557.682622    4             
iter:   7  21:54:21  -1.01  -1.68  -658.480778    39            
iter:   8  21:55:10  -0.79  -1.31  -572.644478    37            
iter:   9  21:56:00  -1.76  -1.62  -577.886908    36            
iter:  10  21:56:49  -1.65  -1.60  -549.156800    4             
iter:  11  21:57:39  -2.04  -1.90  -548.155972    4             
iter:  12  21:58:28  -2.63  -1.95  -545.614222    3             
iter:  13  21:59:18  -2.95  -2.08  -545.523293    4             
iter:  14  22:00:07  -2.62  -2.18  -544.397112    3             
iter:  15  22:00:57  -3.86  -2.62  -544.287139    3             
iter:  16  22:01:46  -3.64  -2.73  -544.210154    3             
iter:  17  22:02:36  -4.23  -2.84  -544.207548    3             
iter:  18  22:03:26  -4.43  -2.93  -544.204197    2             
iter:  19  22:04:15  -4.63  -3.08  -544.196076    3             
iter:  20  22:05:05  -4.96  -3.18  -544.192106    3             
iter:  21  22:05:54  -5.13  -3.28  -544.191119    3             
iter:  22  22:06:44  -5.72  -3.51  -544.190773    3             
iter:  23  22:07:33  -5.55  -3.62  -544.189621    3             
iter:  24  22:08:23  -6.05  -3.82  -544.189414    2             
iter:  25  22:09:12  -6.24  -3.95  -544.189524    2             
iter:  26  22:10:02  -7.00  -4.09  -544.189475    2             
iter:  27  22:10:51  -7.08  -4.16  -544.189451    2             
iter:  28  22:11:41  -6.77  -4.21  -544.189391    2             
iter:  29  22:12:30  -7.29  -4.28  -544.189413    2             
iter:  30  22:13:20  -7.52  -4.54  -544.189440    2             

Converged after 30 iterations.

Dipole moment: (92.614222, -17.695941, 0.980019) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.769494
Potential:     +915.797473
External:        +0.000000
XC:            -256.667903
Entropy (-ST):   -1.012035
Local:          +21.956501
--------------------------
Free energy:   -544.695458
Extrapolated:  -544.189440

Fermi level: -1.90851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02694    0.38286
  0   593     -1.98369    0.33978
  0   594     -1.89585    0.23419
  0   595     -1.86920    0.20148

  1   592     -2.03967    0.39389
  1   593     -2.02859    0.38433
  1   594     -1.99178    0.34846
  1   595     -1.86165    0.19246


No gap

Forces in eV/Ang:
  0 Cu   -0.00192   -0.00657    0.03622
  1 Cu   -0.00954    0.00161    0.05669
  2 Cu   -0.00023   -0.00678    0.04021
  3 Cu    0.00035    0.00101    0.03247
  4 Cu   -0.00272   -0.00614   -0.06281
  5 Cu    0.00648   -0.00626    0.01436
  6 Cu   -0.00089   -0.01150   -0.02787
  7 Cu   -0.00688   -0.01282   -0.05313
  8 Cu   -0.07404    0.02726    0.06404
  9 Cu    0.00303   -0.00214    0.01576
 10 Cu    0.06759    0.02273    0.05744
 11 Cu   -0.04075    0.01498   -0.13391
 12 Cu   -0.01582    0.24130    0.03918
 13 Cu   -0.21317   -0.10468    0.04343
 14 Cu   -0.14176    0.07414   -0.05415
 15 Cu   -0.01031   -0.00813   -0.03668
 16 Cu   -0.00046    0.00553    0.05137
 17 Cu    0.00954   -0.00031    0.03933
 18 Cu    0.00437    0.00060    0.03933
 19 Cu   -0.01052   -0.00170    0.04224
 20 Cu   -0.00974   -0.01865   -0.01894
 21 Cu   -0.01009   -0.00314   -0.05571
 22 Cu   -0.00103    0.00405   -0.06016
 23 Cu    0.00784   -0.00243    0.02002
 24 Cu   -0.00680    0.03003   -0.00184
 25 Cu   -0.00200   -0.05906    0.07696
 26 Cu    0.00496    0.02875   -0.00327
 27 Cu   -0.00578   -0.00646   -0.01306
 28 Cu   -0.00291   -0.15774   -0.05569
 29 Cu    0.00317    0.00388   -0.01278
 30 Cu    0.00208   -0.00214    0.05336
 31 Cu    0.00862   -0.00087    0.04820
 32 Cu   -0.00615   -0.00196   -0.08415
 33 Cu    0.00310   -0.00128   -0.07302
 34 Cu    0.00413   -0.04721   -0.12860
 35 Cu    0.03669    0.01415   -0.11903
 36 Cu    0.14959    0.08196   -0.05885
 37 Cu    0.04130   -0.01938    0.13000
 38 Cu   -0.00483    0.00265    0.04381
 39 Cu   -0.00083    0.00927    0.05815
 40 Cu   -0.00524   -0.00328   -0.04753
 41 Cu    0.00375   -0.01017   -0.03325
 42 Cu    0.00676    0.00188   -0.01648
 43 Cu   -0.00829    0.00002    0.01473
 44 Cu   -0.00157   -0.03687   -0.01200
 45 Cu    0.01187   -0.00173   -0.01892
 46 Cu    0.00170    0.01603    0.00892
 47 Cu   -0.01081   -0.00029   -0.01229
 48 H    -0.00048    0.01781    0.02666
 49 H    -0.02146   -0.00750    0.11464
 50 H     0.01650    0.00411   -0.00047
 51 H    -0.00328    0.00130   -0.00549
 52 H    -0.03106    0.02170    0.04430
 53 H     0.00447    0.00116    0.01265
 54 H     0.02404    0.01752   -0.01975
 55 H    -0.00650   -0.01735    0.00104
 56 H     0.00613   -0.00320    0.00743
 57 H    -0.00118    0.01204   -0.00155
 58 H    -0.00417   -0.00143   -0.03609
 59 H     0.00388    0.00199   -0.00421
 60 H     0.00185    0.00480   -0.00440
 61 H    -0.00729   -0.00594   -0.02175
 62 H    -0.00092   -0.00601   -0.00269
 63 H     0.00703   -0.00033   -0.02317
 64 H    -0.00187    0.00451   -0.00044
 65 H    -0.00182    0.00085   -0.00448
 66 O     0.07559   -0.04872    0.01899
 67 O     0.01527   -0.00718   -0.04727
 68 O    -0.00697    0.00099    0.01128
 69 O    -0.01098    0.01175   -0.00803
 70 O    -0.00048    0.00061    0.01510
 71 O     0.00764    0.01083    0.01918
 72 O    -0.00829   -0.01817    0.00479
 73 O    -0.00666   -0.00188    0.01007
 74 Cu    0.00243   -0.00473    0.03904
 75 Cu   -0.00805    0.00074    0.05429
 76 Cu    0.00072   -0.00527    0.04192
 77 Cu    0.00291    0.00067    0.03120
 78 Cu   -0.00928   -0.00370   -0.04834
 79 Cu    0.01076   -0.00279    0.00486
 80 Cu   -0.00252   -0.02408   -0.03743
 81 Cu   -0.00391   -0.01235   -0.04840
 82 Cu   -0.07668    0.02742    0.06261
 83 Cu    0.00230   -0.00169    0.01877
 84 Cu    0.06720    0.02465    0.05564
 85 Cu   -0.04391    0.01849   -0.14165
 86 Cu   -0.01566    0.25874    0.03088
 87 Cu   -0.24158   -0.11569    0.02976
 88 Cu   -0.14318    0.07337   -0.05500
 89 Cu   -0.00884   -0.00677   -0.03516
 90 Cu   -0.00025    0.00331    0.05050
 91 Cu    0.01022    0.00100    0.04027
 92 Cu    0.00628    0.00190    0.04112
 93 Cu   -0.00860   -0.00165    0.04604
 94 Cu   -0.00841   -0.01990   -0.00937
 95 Cu   -0.00272   -0.00279   -0.05274
 96 Cu   -0.00685    0.00414   -0.06615
 97 Cu    0.01009   -0.00113    0.01809
 98 Cu   -0.00399    0.03178   -0.00273
 99 Cu   -0.00011   -0.05870    0.07224
100 Cu    0.00683    0.02948   -0.00262
101 Cu   -0.00741   -0.00311   -0.01752
102 Cu   -0.00394   -0.16135   -0.05560
103 Cu    0.00006    0.00509   -0.01430
104 Cu    0.00127   -0.00195    0.05140
105 Cu    0.00792    0.00045    0.04612
106 Cu   -0.00703   -0.00566   -0.06726
107 Cu    0.00280    0.00680   -0.06768
108 Cu    0.00346   -0.05214   -0.13710
109 Cu    0.04254    0.01732   -0.12319
110 Cu    0.15344    0.08179   -0.06039
111 Cu    0.05597   -0.02837    0.12561
112 Cu   -0.00162    0.00351    0.04332
113 Cu    0.00239    0.00649    0.05722
114 Cu   -0.00143   -0.01319   -0.04391
115 Cu    0.00858   -0.00771   -0.03823
116 Cu    0.00773   -0.00056   -0.01168
117 Cu   -0.01003   -0.00031    0.01658
118 Cu   -0.00151   -0.03523   -0.01616
119 Cu    0.01066   -0.00247   -0.02113
120 Cu    0.00332    0.01514    0.00891
121 Cu   -0.01178    0.00023   -0.00925
122 H     0.00836    0.01653    0.02043
123 H    -0.02801    0.00588    0.09187
124 H     0.00338    0.01087    0.00246
125 H    -0.03046    0.01333   -0.00509
126 H    -0.03694    0.03331    0.01992
127 H    -0.00319   -0.00460    0.00354
128 H    -0.01115    0.01059    0.00318
129 H    -0.00886    0.00307    0.00108
130 H    -0.00648    0.00814   -0.00367
131 H     0.00447   -0.00140   -0.00992
132 H     0.00669    0.00111   -0.00263
133 H    -0.00588    0.00462   -0.00069
134 H    -0.00392   -0.00172   -0.02070
135 H     0.00668   -0.00484   -0.00172
136 H     0.00926   -0.00606   -0.01924
137 H    -0.00389    0.00966    0.00169
138 H    -0.00612    0.00263   -0.00288
139 O     0.09013   -0.05688    0.04516
140 O     0.01321   -0.01107   -0.02360
141 O    -0.01660   -0.00693    0.00064
142 O    -0.00232   -0.01068   -0.02423
143 O     0.00029   -0.00022    0.00711
144 O     0.01420    0.01078    0.01100
145 O     0.01050   -0.00637    0.00888
146 O     0.00230   -0.00016    0.00047
147 H     0.14984   -0.10413    0.04595
148 H     0.14715   -0.10218    0.07199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155332    1.472398   14.194460    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445661    3.691826   14.189982    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738869    1.475818   14.201402    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013586    3.695159   14.182439    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293715    4.447490   16.316263    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993912    2.192215   16.314217    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710376    4.433925   16.276234    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439241    2.196182   16.298526    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731343    5.924374   14.197770    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017256    8.148470   14.196487    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296145    5.911844   14.201465    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583818    8.154477   14.184334    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582297    6.654170   16.260655    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294543    8.862565   16.300828    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012208    6.653118   16.307198    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299726    1.463389   14.181748    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588754    3.701177   14.182040    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170982    4.433562   16.271895    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590357    2.197985   16.292603    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160990    5.922901   14.189593    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444793    8.140279   14.187919    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725814    8.879470   16.277512    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439309    6.650527   16.306106    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153807    8.876449   16.278861    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326457    1.780651   19.702390    ( 0.0000,  0.0000,  0.0000)
  49 H      7.418600    2.665055   18.558499    ( 0.0000,  0.0000,  0.0000)
  50 H      6.119160    2.373453   20.090589    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056040    4.560920   19.677136    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203953    4.499109   18.582965    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791647    4.010139   19.677683    ( 0.0000,  0.0000,  0.0000)
  54 H      1.405984    4.901928   18.530900    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695112    1.424638   20.054167    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617291    3.153223   20.066060    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365049    6.176601   19.663299    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567126    6.909113   18.580508    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800720    6.849947   20.003084    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054300    9.024585   19.661708    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212633    8.880454   18.582265    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791272    8.470315   19.714575    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356832    9.351064   18.543238    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890247    5.936841   20.279733    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822698    7.513786   20.294408    ( 0.0000,  0.0000,  0.0000)
  66 O      7.542966    2.584487   19.555178    ( 0.0000,  0.0000,  0.0000)
  67 O      4.064807    4.455237   19.575226    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333033    0.403427   19.560062    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126432    2.301225   20.441335    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747679    6.931587   19.573767    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065151    8.956479   19.582782    ( 0.0000,  0.0000,  0.0000)
  72 O      1.346701    4.852404   19.546623    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358388    6.741281   20.642586    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.867662    1.475206   14.192046    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156090    3.693349   14.194167    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451195    1.475428   14.202566    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.728419    3.692776   14.179984    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.009351    4.447649   16.317166    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.703775    2.189666   16.317853    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.428884    4.434926   16.262534    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.152470    2.197944   16.300058    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447566    5.925993   14.195630    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730151    8.148859   14.199029    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010343    5.911548   14.205925    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293820    8.151184   14.190378    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296165    6.650937   16.285344    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008410    8.857411   16.316934    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728167    6.654514   16.314551    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010647    1.458886   14.186241    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.298645    3.697421   14.177688    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882460    4.434565   16.287827    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.303437    2.194694   16.296304    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875675    5.920723   14.192596    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159372    8.143221   14.184439    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440122    8.881037   16.284500    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156592    6.657277   16.293961    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866502    8.879883   16.268624    ( 0.0000,  0.0000,  0.0000)
 122 H      8.095128    1.735713   19.656052    ( 0.0000,  0.0000,  0.0000)
 123 H     15.037532    2.640145   18.586978    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626321    2.507934   20.155108    ( 0.0000,  0.0000,  0.0000)
 125 H     10.356287    4.581820   19.756676    ( 0.0000,  0.0000,  0.0000)
 126 H     11.654791    4.440131   18.540434    ( 0.0000,  0.0000,  0.0000)
 127 H      8.606102    3.916098   19.840928    ( 0.0000,  0.0000,  0.0000)
 128 H     12.292174    1.594832   20.105831    ( 0.0000,  0.0000,  0.0000)
 129 H     12.054513    3.467625   19.955842    ( 0.0000,  0.0000,  0.0000)
 130 H      8.695455    5.562412   19.825099    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067864    7.072063   18.553836    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839590    6.732928   20.057232    ( 0.0000,  0.0000,  0.0000)
 133 H     10.749922    8.979202   19.659991    ( 0.0000,  0.0000,  0.0000)
 134 H     11.920574    8.902932   18.581821    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542759    8.416649   19.672228    ( 0.0000,  0.0000,  0.0000)
 136 H      9.115334    9.342100   18.528448    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359057    5.811931   20.033853    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335418    7.510764   20.096844    ( 0.0000,  0.0000,  0.0000)
 139 O     15.194108    2.612737   19.583217    ( 0.0000,  0.0000,  0.0000)
 140 O     11.559305    4.466500   19.545161    ( 0.0000,  0.0000,  0.0000)
 141 O      9.072820    0.380222   19.542553    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642316    2.484140   20.437794    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184103    7.004165   19.565129    ( 0.0000,  0.0000,  0.0000)
 144 O     11.769616    8.906770   19.587523    ( 0.0000,  0.0000,  0.0000)
 145 O      9.204366    4.701678   20.072832    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831162    6.647758   20.431662    ( 0.0000,  0.0000,  0.0000)
 147 H      6.260700    2.965434   17.220287    ( 0.0000,  0.0000,  0.0000)
 148 H     13.974143    2.960762   17.213834    ( 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  22:14:46  -2.70   +inf  -544.488011    3             
iter:   2  22:15:35  -3.88  -2.79  -544.339269    3             
iter:   3  22:16:25  -3.93  -2.85  -544.283832    3             
iter:   4  22:17:14  -3.54  -2.98  -544.254159    2             
iter:   5  22:18:04  -4.34  -3.30  -544.230363    3             
iter:   6  22:18:53  -4.79  -3.49  -544.228610    3             
iter:   7  22:19:42  -4.98  -3.62  -544.228335    3             
iter:   8  22:20:32  -5.74  -3.84  -544.228170    2             
iter:   9  22:21:22  -5.57  -3.93  -544.226963    2             
iter:  10  22:22:11  -5.86  -4.08  -544.226789    2             
iter:  11  22:23:01  -6.02  -4.19  -544.226796    2             
iter:  12  22:23:50  -6.77  -4.39  -544.226798    2             
iter:  13  22:24:40  -6.59  -4.59  -544.226687    2             
iter:  14  22:25:29  -7.22  -4.70  -544.226686    2             
iter:  15  22:26:19  -7.43  -4.75  -544.226687    2             

Converged after 15 iterations.

Dipole moment: (92.121024, -16.482673, 0.980405) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.415936
Potential:     +914.693442
External:        +0.000000
XC:            -256.885998
Entropy (-ST):   -1.012127
Local:          +21.887869
--------------------------
Free energy:   -544.732750
Extrapolated:  -544.226687

Fermi level: -1.90939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02835    0.38333
  0   593     -1.98158    0.33652
  0   594     -1.89636    0.23374
  0   595     -1.87031    0.20176

  1   592     -2.04049    0.39384
  1   593     -2.02970    0.38454
  1   594     -1.99196    0.34772
  1   595     -1.86346    0.19358


No gap

Forces in eV/Ang:
  0 Cu   -0.00027   -0.00812    0.03314
  1 Cu   -0.00843    0.00151    0.05417
  2 Cu    0.00093   -0.00813    0.03778
  3 Cu    0.00162    0.00054    0.03015
  4 Cu   -0.01580   -0.01647   -0.07504
  5 Cu    0.00486    0.00096    0.04262
  6 Cu   -0.00002   -0.01181   -0.06192
  7 Cu   -0.02024   -0.01738   -0.07192
  8 Cu   -0.02122    0.01339    0.02918
  9 Cu   -0.00031   -0.01637   -0.02877
 10 Cu    0.00366    0.00267   -0.00006
 11 Cu    0.00624   -0.00571   -0.01056
 12 Cu   -0.02075   -0.02567    0.04863
 13 Cu    0.00743    0.02880    0.05017
 14 Cu   -0.02855    0.02611   -0.03852
 15 Cu   -0.02969   -0.00593   -0.01070
 16 Cu   -0.00017    0.00683    0.04807
 17 Cu    0.00938    0.00018    0.03633
 18 Cu    0.00592    0.00176    0.03599
 19 Cu   -0.00970   -0.00098    0.03896
 20 Cu   -0.00986   -0.02740   -0.00495
 21 Cu   -0.00606    0.01337   -0.06483
 22 Cu   -0.00474    0.01977   -0.06848
 23 Cu    0.00502    0.01199   -0.00888
 24 Cu   -0.00533   -0.00572   -0.02276
 25 Cu   -0.00238   -0.01041    0.00909
 26 Cu    0.00380   -0.00663   -0.01838
 27 Cu    0.02607    0.00924    0.00568
 28 Cu   -0.00037   -0.05568   -0.04013
 29 Cu   -0.02851    0.01229    0.00274
 30 Cu    0.00233   -0.00360    0.05090
 31 Cu    0.00838   -0.00086    0.04566
 32 Cu    0.00836   -0.00611   -0.10381
 33 Cu    0.01589   -0.01208   -0.08342
 34 Cu    0.00435    0.01242   -0.00680
 35 Cu   -0.00516   -0.00797   -0.00470
 36 Cu    0.02652    0.03066   -0.03441
 37 Cu   -0.06125    0.03591    0.05708
 38 Cu   -0.00364    0.00352    0.04195
 39 Cu    0.00071    0.00984    0.05569
 40 Cu   -0.00757   -0.00489   -0.05024
 41 Cu    0.00642   -0.01224   -0.03571
 42 Cu    0.00694    0.00360   -0.01045
 43 Cu   -0.00515    0.01232   -0.01085
 44 Cu   -0.00113    0.00102   -0.01042
 45 Cu   -0.01419   -0.02791   -0.00398
 46 Cu    0.00036    0.04663    0.01383
 47 Cu   -0.00110   -0.00694   -0.00217
 48 H     0.21015   -0.29573    0.05379
 49 H    -0.03638   -0.00339   -0.16769
 50 H    -0.05772   -0.00400    0.03893
 51 H     0.07152   -0.00774   -0.00964
 52 H     0.02631    0.02964   -0.27757
 53 H    -0.01999   -0.05793    0.00467
 54 H     0.00492   -0.00607    0.07873
 55 H    -0.00317    0.01109    0.00489
 56 H    -0.01232    0.02213   -0.02469
 57 H     0.01229   -0.01297    0.00870
 58 H     0.02743    0.00253    0.14226
 59 H    -0.01780   -0.00182    0.01010
 60 H     0.00023    0.00715    0.01147
 61 H    -0.01505    0.00827    0.10902
 62 H     0.00724    0.00255   -0.00279
 63 H    -0.00077   -0.00373    0.10166
 64 H    -0.00307   -0.00207   -0.00229
 65 H     0.00718   -0.01136    0.00625
 66 O    -0.10827    0.22744    0.30891
 67 O    -0.14313    0.00419    0.32432
 68 O     0.02627   -0.03119   -0.11534
 69 O     0.10582   -0.05890   -0.01699
 70 O    -0.00042   -0.01516   -0.18470
 71 O     0.01278    0.00141   -0.13087
 72 O     0.05834    0.07664   -0.08761
 73 O    -0.01063    0.01745    0.00269
 74 Cu    0.00111   -0.00632    0.03638
 75 Cu   -0.00903    0.00059    0.05292
 76 Cu   -0.00036   -0.00665    0.03841
 77 Cu    0.00109    0.00019    0.02836
 78 Cu   -0.02370   -0.01400   -0.06120
 79 Cu    0.00852    0.00484    0.03207
 80 Cu   -0.00127   -0.02492   -0.07155
 81 Cu   -0.01816   -0.01710   -0.06771
 82 Cu   -0.02334    0.01399    0.02927
 83 Cu   -0.00276   -0.01554   -0.02854
 84 Cu    0.00071    0.00274   -0.00381
 85 Cu    0.00577   -0.00340   -0.01208
 86 Cu   -0.02262   -0.03610    0.04999
 87 Cu    0.01532    0.03515    0.04962
 88 Cu   -0.02671    0.02665   -0.03713
 89 Cu   -0.03625   -0.00631   -0.00918
 90 Cu   -0.00073    0.00458    0.04863
 91 Cu    0.01094    0.00150    0.03872
 92 Cu    0.00486    0.00310    0.03808
 93 Cu   -0.01008   -0.00088    0.04389
 94 Cu   -0.00832   -0.02828    0.00483
 95 Cu    0.00082    0.01390   -0.06281
 96 Cu   -0.01014    0.01976   -0.07496
 97 Cu    0.00569    0.01401   -0.00989
 98 Cu   -0.00426   -0.00528   -0.02134
 99 Cu   -0.00070   -0.00841    0.00698
100 Cu    0.00510   -0.00599   -0.01751
101 Cu    0.02644    0.01243    0.00084
102 Cu   -0.00095   -0.05590   -0.04099
103 Cu   -0.03159    0.01273    0.00171
104 Cu    0.00063   -0.00331    0.05022
105 Cu    0.00841    0.00046    0.04501
106 Cu    0.00839   -0.01009   -0.08587
107 Cu    0.01485   -0.00318   -0.07765
108 Cu    0.00534    0.01444   -0.00896
109 Cu   -0.00318   -0.00664   -0.00229
110 Cu    0.03333    0.03091   -0.03796
111 Cu   -0.06866    0.03760    0.06160
112 Cu   -0.00270    0.00434    0.04044
113 Cu    0.00097    0.00710    0.05427
114 Cu   -0.00449   -0.01502   -0.04764
115 Cu    0.01109   -0.00984   -0.04102
116 Cu    0.00733    0.00111   -0.00534
117 Cu   -0.00550    0.01156   -0.01030
118 Cu   -0.00187    0.00179   -0.01207
119 Cu   -0.01705   -0.03155   -0.00683
120 Cu    0.00171    0.04509    0.01201
121 Cu   -0.00219   -0.00535   -0.00226
122 H     0.16421   -0.22324    0.03134
123 H    -0.02140   -0.01486   -0.00569
124 H    -0.01176   -0.01189    0.01388
125 H    -0.01881    0.00105    0.00048
126 H    -0.00313    0.01225   -0.12803
127 H     0.02980    0.00579    0.01116
128 H    -0.02256   -0.06722   -0.03161
129 H    -0.00311    0.00470   -0.02825
130 H     0.02431   -0.03205    0.01459
131 H     0.00672   -0.00287    0.04404
132 H    -0.00044   -0.00078   -0.00104
133 H     0.05018   -0.00019    0.00355
134 H    -0.01141    0.00065    0.07590
135 H    -0.01210   -0.03264    0.00032
136 H    -0.00151   -0.01225    0.05707
137 H     0.00204   -0.00143   -0.00249
138 H     0.00733   -0.00375    0.00470
139 O    -0.20584    0.31946    0.11539
140 O    -0.05131    0.02429    0.16157
141 O     0.04456    0.01601   -0.07099
142 O     0.04854    0.09406    0.03157
143 O    -0.02493    0.02404   -0.05521
144 O    -0.05367   -0.00045   -0.09228
145 O    -0.05918    0.03998   -0.01138
146 O    -0.00336    0.02337   -0.00308
147 H     0.09618   -0.06340   -0.05788
148 H     0.08580   -0.06221   -0.05528

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|      OHO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            H      |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu   CCu    Cu    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     1.143939    1.477118   14.205334    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446016    3.690009   14.189266    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747785    1.478953   14.208682    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009008    3.696520   14.164461    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289750    4.475669   16.325821    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.967581    2.181657   16.324458    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.689705    4.445791   16.265733    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435131    2.194591   16.292865    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732811    5.925197   14.199471    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015891    8.151739   14.194107    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295667    5.903371   14.212083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584807    8.157496   14.182185    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584025    6.654222   16.259535    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294139    8.837306   16.289979    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009920    6.654769   16.305837    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300660    1.458573   14.164797    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592921    3.702220   14.166503    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192455    4.446849   16.261185    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589814    2.198916   16.314476    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159451    5.924066   14.190438    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444487    8.135699   14.185414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725980    8.876618   16.274738    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439559    6.656959   16.308543    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152333    8.875757   16.277097    ( 0.0000,  0.0000,  0.0000)
  48 H      0.346225    1.755003   19.710846    ( 0.0000,  0.0000,  0.0000)
  49 H      7.412445    2.663784   18.557213    ( 0.0000,  0.0000,  0.0000)
  50 H      6.115806    2.373597   20.094204    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062373    4.560355   19.675529    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202497    4.504658   18.562390    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790327    4.004821   19.679727    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409498    4.903578   18.535824    ( 0.0000,  0.0000,  0.0000)
  55 H      4.693988    1.423485   20.054762    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616905    3.154905   20.064672    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366058    6.176903   19.663923    ( 0.0000,  0.0000,  0.0000)
  58 H      7.569185    6.909170   18.589354    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799532    6.850028   20.003504    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054556    9.025868   19.662231    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210289    8.880480   18.589793    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791839    8.469794   19.713971    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357651    9.350670   18.549892    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889721    5.937218   20.279462    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823145    7.512821   20.294430    ( 0.0000,  0.0000,  0.0000)
  66 O      7.542334    2.599770   19.586735    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053237    4.454722   19.599833    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334628    0.400610   19.550608    ( 0.0000,  0.0000,  0.0000)
  69 O      5.135023    2.297157   20.438713    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747578    6.930235   19.558254    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067326    8.957986   19.572865    ( 0.0000,  0.0000,  0.0000)
  72 O      1.351155    4.857331   19.538964    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356542    6.742690   20.644117    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855735    1.480003   14.202747    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156120    3.691668   14.193854    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.459785    1.478812   14.209263    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723395    3.694801   14.160880    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.005230    4.477055   16.325798    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.674585    2.178312   16.326311    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.408207    4.446746   16.252056    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.147929    2.196489   16.294733    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.449382    5.927170   14.196992    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729242    8.152391   14.196668    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010263    5.903310   14.215745    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.295167    8.154357   14.188394    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.297721    6.651716   16.283201    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007820    8.831674   16.306016    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725193    6.656361   16.312899    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011591    1.453636   14.168009    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.303740    3.698992   14.161848    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.905065    4.447854   16.276586    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.304057    2.194644   16.318046    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873885    5.921774   14.193726    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159004    8.138921   14.181251    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439864    8.877746   16.281177    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.157175    6.663452   16.296224    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.864801    8.879408   16.267238    ( 0.0000,  0.0000,  0.0000)
 122 H      8.111683    1.716744   19.661600    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031960    2.639489   18.598092    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625639    2.508190   20.156730    ( 0.0000,  0.0000,  0.0000)
 125 H     10.350650    4.583609   19.756075    ( 0.0000,  0.0000,  0.0000)
 126 H     11.649811    4.445512   18.530880    ( 0.0000,  0.0000,  0.0000)
 127 H      8.608509    3.916062   19.842430    ( 0.0000,  0.0000,  0.0000)
 128 H     12.288630    1.589832   20.103251    ( 0.0000,  0.0000,  0.0000)
 129 H     12.053096    3.468459   19.953312    ( 0.0000,  0.0000,  0.0000)
 130 H      8.696927    5.560419   19.826011    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069064    7.071615   18.556735    ( 0.0000,  0.0000,  0.0000)
 132 H     13.840396    6.732995   20.056801    ( 0.0000,  0.0000,  0.0000)
 133 H     10.753912    8.979769   19.660238    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918999    8.902775   18.586357    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542464    8.412955   19.672040    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116365    9.340176   18.531394    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358757    5.813022   20.033833    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335333    7.510744   20.096923    ( 0.0000,  0.0000,  0.0000)
 139 O     15.186114    2.635669   19.599832    ( 0.0000,  0.0000,  0.0000)
 140 O     11.556139    4.467387   19.557414    ( 0.0000,  0.0000,  0.0000)
 141 O      9.074921    0.380855   19.535936    ( 0.0000,  0.0000,  0.0000)
 142 O     12.646601    2.491662   20.437699    ( 0.0000,  0.0000,  0.0000)
 143 O     15.181788    7.006405   19.560822    ( 0.0000,  0.0000,  0.0000)
 144 O     11.766352    8.908095   19.580210    ( 0.0000,  0.0000,  0.0000)
 145 O      9.200112    4.704642   20.072884    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831136    6.649943   20.431430    ( 0.0000,  0.0000,  0.0000)
 147 H      6.288778    2.946247   17.220652    ( 0.0000,  0.0000,  0.0000)
 148 H     14.000900    2.941933   17.217749    ( 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  22:27:44  -2.23   +inf  -545.177078    4             
iter:   2  22:28:33  -3.02  -2.39  -544.667521    3             
iter:   3  22:29:23  -3.51  -2.46  -544.335317    3             
iter:   4  22:30:12  -2.98  -2.67  -544.189681    4             
iter:   5  22:31:02  -3.73  -2.97  -544.104715    3             
iter:   6  22:31:52  -4.11  -3.20  -544.098973    3             
iter:   7  22:32:41  -4.21  -3.23  -544.099835    3             
iter:   8  22:33:31  -5.03  -3.44  -544.092726    2             
iter:   9  22:34:20  -4.75  -3.58  -544.087195    3             
iter:  10  22:35:10  -5.39  -3.67  -544.086677    2             
iter:  11  22:35:59  -5.48  -3.82  -544.086513    3             
iter:  12  22:36:49  -5.99  -3.99  -544.086888    2             
iter:  13  22:37:38  -5.66  -4.01  -544.086288    3             
iter:  14  22:38:28  -6.76  -4.28  -544.086221    2             
iter:  15  22:39:17  -6.20  -4.35  -544.086190    2             
iter:  16  22:40:07  -7.05  -4.55  -544.086235    2             
iter:  17  22:40:56  -7.13  -4.68  -544.086191    2             
iter:  18  22:41:46  -7.72  -4.85  -544.086188    2             

Converged after 18 iterations.

Dipole moment: (91.587231, -14.321234, 0.970487) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.844174
Potential:     +915.666823
External:        +0.000000
XC:            -256.300194
Entropy (-ST):   -1.012245
Local:          +21.897479
--------------------------
Free energy:   -544.592310
Extrapolated:  -544.086188

Fermi level: -1.91302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03234    0.38365
  0   593     -1.98069    0.33150
  0   594     -1.90032    0.23414
  0   595     -1.87883    0.20768

  1   592     -2.04362    0.39343
  1   593     -2.03219    0.38352
  1   594     -1.99418    0.34623
  1   595     -1.86928    0.19618


No gap

Forces in eV/Ang:
  0 Cu    0.00181   -0.00546    0.03477
  1 Cu   -0.00864    0.00296    0.05188
  2 Cu   -0.00101   -0.00465    0.03992
  3 Cu    0.00119    0.00298    0.03238
  4 Cu   -0.03501   -0.03303   -0.09892
  5 Cu    0.00045    0.01223    0.07986
  6 Cu    0.00172   -0.01168   -0.11169
  7 Cu   -0.04244   -0.02322   -0.09731
  8 Cu    0.04529   -0.01454   -0.02022
  9 Cu   -0.00377   -0.02338   -0.07861
 10 Cu   -0.07492   -0.02755   -0.06310
 11 Cu    0.05946   -0.02514    0.15069
 12 Cu   -0.02128   -0.28829    0.03389
 13 Cu    0.23118    0.14820    0.02649
 14 Cu    0.16053   -0.04057    0.04813
 15 Cu   -0.04497   -0.00393    0.01913
 16 Cu   -0.00092    0.00515    0.04578
 17 Cu    0.00809   -0.00078    0.03870
 18 Cu    0.00611   -0.00101    0.03612
 19 Cu   -0.00914   -0.00203    0.04180
 20 Cu   -0.01042   -0.04001    0.00972
 21 Cu   -0.00112    0.03612   -0.07636
 22 Cu   -0.00919    0.04041   -0.07881
 23 Cu   -0.00994    0.02804   -0.04567
 24 Cu   -0.00909   -0.04726   -0.03917
 25 Cu   -0.00159    0.05075   -0.06822
 26 Cu    0.00790   -0.04608   -0.02919
 27 Cu    0.05743    0.01576    0.00305
 28 Cu    0.00022    0.10758   -0.01180
 29 Cu   -0.06018    0.00439    0.02506
 30 Cu    0.00217   -0.00222    0.05028
 31 Cu    0.00904    0.00007    0.04269
 32 Cu    0.03353   -0.01091   -0.12632
 33 Cu    0.03352   -0.03011   -0.10288
 34 Cu   -0.00430    0.07547    0.15194
 35 Cu   -0.05552   -0.02192    0.14378
 36 Cu   -0.16683   -0.04290   -0.01549
 37 Cu   -0.12215    0.06219   -0.04342
 38 Cu   -0.00309   -0.00003    0.04213
 39 Cu    0.00171    0.00801    0.05853
 40 Cu   -0.00774   -0.00644   -0.05352
 41 Cu    0.00646   -0.01372   -0.03935
 42 Cu    0.00654    0.00596   -0.00492
 43 Cu    0.01040    0.02472   -0.03783
 44 Cu   -0.00187    0.05094   -0.00551
 45 Cu   -0.04665   -0.03954   -0.00304
 46 Cu   -0.00210    0.07747    0.01130
 47 Cu    0.00504   -0.00715   -0.00269
 48 H    -0.64214    1.02925   -0.07517
 49 H     0.05481    0.00624    0.80679
 50 H     0.31549   -0.00880   -0.06546
 51 H    -0.63657    0.05024    0.13086
 52 H    -0.15289   -0.04444    1.11007
 53 H     0.14790    0.24554   -0.08098
 54 H     0.01900    0.00247   -0.30768
 55 H     0.09148    0.05154    0.00203
 56 H     0.04305   -0.07766    0.07132
 57 H    -0.02391    0.03868   -0.02132
 58 H    -0.16194   -0.02001   -0.75851
 59 H     0.13581    0.01517   -0.11015
 60 H     0.14882   -0.00735   -0.03257
 61 H     0.06908   -0.03448   -0.51477
 62 H    -0.02504   -0.02487   -0.02845
 63 H     0.00668    0.00468   -0.48763
 64 H    -0.00832   -0.00284    0.01764
 65 H    -0.02901    0.05553   -0.02586
 66 O     0.41858   -0.72372   -0.87002
 67 O     0.90565   -0.01012   -1.36779
 68 O    -0.05107    0.07847    0.54202
 69 O    -0.51256    0.06045    0.04546
 70 O    -0.02341    0.03084    0.94668
 71 O    -0.23660    0.03941    0.59550
 72 O    -0.23775   -0.22369    0.41213
 73 O     0.08227   -0.05263    0.00005
 74 Cu    0.00302   -0.00343    0.03794
 75 Cu   -0.00920    0.00206    0.05025
 76 Cu   -0.00206   -0.00340    0.04018
 77 Cu    0.00061    0.00246    0.03060
 78 Cu   -0.04448   -0.03012   -0.08721
 79 Cu    0.00318    0.01671    0.06780
 80 Cu    0.00124   -0.02466   -0.12190
 81 Cu   -0.04124   -0.02338   -0.09593
 82 Cu    0.04483   -0.01357   -0.01700
 83 Cu   -0.00747   -0.02402   -0.08300
 84 Cu   -0.07969   -0.02944   -0.06640
 85 Cu    0.06123   -0.02433    0.15618
 86 Cu   -0.01816   -0.31836    0.03906
 87 Cu    0.27069    0.16511    0.04116
 88 Cu    0.15387   -0.04078    0.02790
 89 Cu   -0.05710   -0.00621    0.01592
 90 Cu   -0.00168    0.00313    0.04643
 91 Cu    0.00933    0.00032    0.04133
 92 Cu    0.00544    0.00037    0.03796
 93 Cu   -0.00927   -0.00228    0.04666
 94 Cu   -0.00860   -0.03984    0.01835
 95 Cu    0.00534    0.03766   -0.07815
 96 Cu   -0.01403    0.04059   -0.08731
 97 Cu   -0.01042    0.03052   -0.04513
 98 Cu   -0.00952   -0.04686   -0.03841
 99 Cu   -0.00163    0.05396   -0.06725
100 Cu    0.00736   -0.04459   -0.03216
101 Cu    0.05801    0.01786    0.01279
102 Cu   -0.00044    0.11240   -0.01153
103 Cu   -0.06031    0.00569    0.02070
104 Cu    0.00062   -0.00163    0.05006
105 Cu    0.00895    0.00110    0.04133
106 Cu    0.03486   -0.01507   -0.11002
107 Cu    0.03202   -0.02024   -0.09516
108 Cu   -0.00165    0.08369    0.15521
109 Cu   -0.05835   -0.02355    0.14966
110 Cu   -0.15764   -0.03745   -0.00175
111 Cu   -0.14453    0.06774   -0.05251
112 Cu   -0.00216    0.00091    0.04089
113 Cu    0.00158    0.00534    0.05711
114 Cu   -0.00535   -0.01696   -0.05119
115 Cu    0.01206   -0.01137   -0.04536
116 Cu    0.00692    0.00338    0.00172
117 Cu    0.01064    0.02404   -0.03922
118 Cu   -0.00420    0.05024   -0.00300
119 Cu   -0.04901   -0.04436   -0.00106
120 Cu   -0.00509    0.07336    0.01080
121 Cu    0.00397   -0.00637   -0.00583
122 H    -0.37687    0.63103    0.05039
123 H    -0.03435    0.05708    0.11878
124 H     0.18297    0.03361   -0.03844
125 H    -0.00014    0.00886    0.06133
126 H    -0.05442    0.02591    0.55177
127 H    -0.09886   -0.09140   -0.00229
128 H     0.16511    0.37912    0.13684
129 H     0.01899    0.01706    0.01653
130 H    -0.06780    0.08995   -0.05187
131 H    -0.02966    0.01243   -0.20498
132 H    -0.02688    0.01829   -0.00442
133 H    -0.13289    0.01976   -0.01648
134 H     0.02574    0.00494   -0.31136
135 H     0.05348    0.09756   -0.05147
136 H     0.01191    0.00178   -0.28887
137 H    -0.01461   -0.02190    0.01370
138 H     0.01962   -0.00766   -0.00095
139 O     0.83860   -1.19040    0.04778
140 O     0.00079    0.07883   -0.69459
141 O    -0.11319   -0.11278    0.33326
142 O    -0.40444   -0.48581   -0.07254
143 O     0.10088   -0.07588    0.24504
144 O     0.12992    0.00275    0.35400
145 O     0.17597   -0.01125    0.05668
146 O     0.01882   -0.00001   -0.00652
147 H     0.01861   -0.01077   -0.10166
148 H    -0.00916   -0.00596   -0.13643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153011    1.473359   14.196674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445734    3.691456   14.189836    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740685    1.476457   14.202885    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012654    3.695436   14.178778    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292907    4.453229   16.318210    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988550    2.190065   16.316303    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706166    4.436342   16.274096    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438404    2.195858   16.297373    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731642    5.924542   14.198116    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016978    8.149136   14.196002    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296048    5.910118   14.203627    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584020    8.155092   14.183896    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582649    6.654180   16.260427    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294461    8.857421   16.298619    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011742    6.653454   16.306921    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299916    1.462408   14.178296    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589603    3.701389   14.178876    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175355    4.436268   16.269714    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590246    2.198175   16.297058    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160676    5.923139   14.189765    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444731    8.139346   14.187409    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725848    8.878890   16.276947    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439360    6.651837   16.306603    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153507    8.876308   16.278502    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330482    1.775427   19.704112    ( 0.0000,  0.0000,  0.0000)
  49 H      7.417346    2.664796   18.558237    ( 0.0000,  0.0000,  0.0000)
  50 H      6.118477    2.373483   20.091325    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057330    4.560805   19.676808    ( 0.0000,  0.0000,  0.0000)
  52 H      4.203657    4.500239   18.578775    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791378    4.009056   19.678099    ( 0.0000,  0.0000,  0.0000)
  54 H      1.406700    4.902264   18.531903    ( 0.0000,  0.0000,  0.0000)
  55 H      4.694883    1.424404   20.054288    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617212    3.153565   20.065777    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365254    6.176662   19.663426    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567545    6.909124   18.582309    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800478    6.849964   20.003170    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054352    9.024846   19.661814    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212156    8.880459   18.583798    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791387    8.470209   19.714452    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356999    9.350984   18.544593    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890140    5.936918   20.279678    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822789    7.513589   20.294413    ( 0.0000,  0.0000,  0.0000)
  66 O      7.542837    2.587600   19.561605    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062451    4.455132   19.580237    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333358    0.402853   19.558136    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128181    2.300396   20.440801    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747658    6.931312   19.570608    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065594    8.956786   19.580762    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347608    4.853407   19.545064    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358012    6.741568   20.642898    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.865233    1.476183   14.194225    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.156096    3.693007   14.194103    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452945    1.476117   14.203930    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.727396    3.693189   14.176093    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.008512    4.453638   16.318924    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697831    2.187354   16.319576    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.424673    4.437334   16.260400    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.151545    2.197647   16.298974    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447936    5.926232   14.195908    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729966    8.149578   14.198548    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010327    5.909870   14.207925    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.294094    8.151830   14.189974    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296482    6.651096   16.284907    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008290    8.852169   16.314711    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.727561    6.654890   16.314215    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010840    1.457817   14.182528    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.299683    3.697741   14.174462    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.887064    4.437271   16.285538    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.303564    2.194684   16.300732    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875311    5.920937   14.192826    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159297    8.142345   14.183790    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.440069    8.880367   16.283823    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156711    6.658535   16.294422    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866156    8.879786   16.268342    ( 0.0000,  0.0000,  0.0000)
 122 H      8.098500    1.731850   19.657182    ( 0.0000,  0.0000,  0.0000)
 123 H     15.036397    2.640012   18.589242    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626182    2.507986   20.155438    ( 0.0000,  0.0000,  0.0000)
 125 H     10.355139    4.582184   19.756553    ( 0.0000,  0.0000,  0.0000)
 126 H     11.653777    4.441227   18.538488    ( 0.0000,  0.0000,  0.0000)
 127 H      8.606592    3.916091   19.841234    ( 0.0000,  0.0000,  0.0000)
 128 H     12.291452    1.593813   20.105305    ( 0.0000,  0.0000,  0.0000)
 129 H     12.054224    3.467795   19.955327    ( 0.0000,  0.0000,  0.0000)
 130 H      8.695754    5.562006   19.825285    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068108    7.071972   18.554427    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839754    6.732942   20.057144    ( 0.0000,  0.0000,  0.0000)
 133 H     10.750735    8.979317   19.660041    ( 0.0000,  0.0000,  0.0000)
 134 H     11.920253    8.902900   18.582745    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542699    8.415897   19.672190    ( 0.0000,  0.0000,  0.0000)
 136 H      9.115544    9.341708   18.529048    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358996    5.812153   20.033849    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335401    7.510760   20.096860    ( 0.0000,  0.0000,  0.0000)
 139 O     15.192480    2.617408   19.586601    ( 0.0000,  0.0000,  0.0000)
 140 O     11.558660    4.466680   19.547657    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073248    0.380351   19.541206    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643188    2.485672   20.437774    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183632    7.004621   19.564252    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768951    8.907040   19.586033    ( 0.0000,  0.0000,  0.0000)
 145 O      9.203500    4.702281   20.072843    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831156    6.648203   20.431614    ( 0.0000,  0.0000,  0.0000)
 147 H      6.266418    2.961527   17.220361    ( 0.0000,  0.0000,  0.0000)
 148 H     13.979592    2.956927   17.214632    ( 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  22:43:11  -2.50   +inf  -544.873920    4             
iter:   2  22:44:00  -3.27  -2.52  -544.560300    3             
iter:   3  22:44:50  -3.76  -2.58  -544.387388    3             
iter:   4  22:45:39  -3.23  -2.78  -544.292120    3             
iter:   5  22:46:29  -3.96  -3.08  -544.251829    3             
iter:   6  22:47:18  -4.12  -3.17  -544.247813    3             
iter:   7  22:48:08  -4.51  -3.34  -544.246766    3             
iter:   8  22:48:57  -5.23  -3.57  -544.242790    2             
iter:   9  22:49:47  -5.01  -3.63  -544.237595    3             
iter:  10  22:50:36  -5.67  -3.82  -544.236892    2             
iter:  11  22:51:26  -5.57  -3.91  -544.236760    3             
iter:  12  22:52:15  -6.35  -4.11  -544.236643    2             
iter:  13  22:53:05  -6.44  -4.18  -544.236630    2             
iter:  14  22:53:54  -6.76  -4.34  -544.236765    2             
iter:  15  22:54:43  -6.47  -4.36  -544.236665    2             
iter:  16  22:55:33  -7.53  -4.66  -544.236633    2             

Converged after 16 iterations.

Dipole moment: (92.018342, -16.035340, 0.978308) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.031030
Potential:     +915.132851
External:        +0.000000
XC:            -256.725060
Entropy (-ST):   -1.012135
Local:          +21.892674
--------------------------
Free energy:   -544.742700
Extrapolated:  -544.236633

Fermi level: -1.91021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02933    0.38348
  0   593     -1.98136    0.33536
  0   594     -1.89722    0.23379
  0   595     -1.87211    0.20294

  1   592     -2.04117    0.39372
  1   593     -2.03023    0.38428
  1   594     -1.99251    0.34743
  1   595     -1.86480    0.19419


No gap

Forces in eV/Ang:
  0 Cu    0.00208   -0.00478    0.03391
  1 Cu   -0.00699    0.00227    0.05251
  2 Cu   -0.00121   -0.00469    0.03840
  3 Cu    0.00161    0.00213    0.03313
  4 Cu   -0.02161   -0.02032   -0.08079
  5 Cu    0.00427    0.00597    0.04994
  6 Cu    0.00018   -0.01188   -0.07434
  7 Cu   -0.02610   -0.01769   -0.07865
  8 Cu   -0.00545    0.00738    0.01672
  9 Cu   -0.00137   -0.01828   -0.04186
 10 Cu   -0.01409   -0.00372   -0.01316
 11 Cu    0.01841   -0.01108    0.02386
 12 Cu   -0.02145   -0.08076    0.04398
 13 Cu    0.05565    0.05251    0.04262
 14 Cu    0.01379    0.01485   -0.01544
 15 Cu   -0.03081   -0.01006   -0.00699
 16 Cu   -0.00020    0.00394    0.04653
 17 Cu    0.00789   -0.00109    0.03741
 18 Cu    0.00681   -0.00096    0.03633
 19 Cu   -0.00821   -0.00211    0.04049
 20 Cu   -0.01046   -0.03010   -0.00329
 21 Cu   -0.00568    0.01754   -0.06764
 22 Cu   -0.00523    0.02345   -0.07106
 23 Cu   -0.00008    0.01641   -0.01708
 24 Cu   -0.00833   -0.01423   -0.02390
 25 Cu   -0.00174    0.00131   -0.00664
 26 Cu    0.00717   -0.01483   -0.01768
 27 Cu    0.03591    0.01514    0.00037
 28 Cu   -0.00056   -0.02113   -0.03426
 29 Cu   -0.03668    0.01364    0.00892
 30 Cu    0.00220   -0.00068    0.04992
 31 Cu    0.00693   -0.00011    0.04379
 32 Cu    0.01453   -0.00592   -0.10986
 33 Cu    0.02177   -0.01619   -0.08803
 34 Cu    0.00260    0.02813    0.02824
 35 Cu   -0.01602   -0.01172    0.02653
 36 Cu   -0.01694    0.01888   -0.03338
 37 Cu   -0.07863    0.04075    0.03985
 38 Cu   -0.00447    0.00074    0.04238
 39 Cu    0.00083    0.00796    0.05600
 40 Cu   -0.00785   -0.00526   -0.04931
 41 Cu    0.00698   -0.01248   -0.03443
 42 Cu    0.00706    0.00153   -0.00921
 43 Cu   -0.00002    0.01523   -0.01466
 44 Cu   -0.00146    0.01160   -0.00542
 45 Cu   -0.02389   -0.03612   -0.00905
 46 Cu   -0.00140    0.05839    0.01307
 47 Cu    0.00338   -0.01391   -0.00436
 48 H     0.00900    0.01318    0.01932
 49 H    -0.01654   -0.00476    0.04435
 50 H     0.01419   -0.00557    0.01886
 51 H    -0.06697    0.00313    0.02130
 52 H    -0.01425    0.01327    0.04379
 53 H     0.01678    0.00724   -0.01213
 54 H     0.00736   -0.00464    0.00478
 55 H     0.01604    0.01903    0.00425
 56 H    -0.00010    0.00024   -0.00414
 57 H     0.00445   -0.00202    0.00333
 58 H    -0.00838   -0.00153   -0.02717
 59 H     0.01451    0.00205   -0.01385
 60 H     0.02964    0.00468    0.00345
 61 H     0.00189    0.00048   -0.01062
 62 H    -0.00028   -0.00222   -0.00708
 63 H    -0.00012   -0.00177   -0.01226
 64 H    -0.00396   -0.00221    0.00213
 65 H    -0.00050    0.00289   -0.00010
 66 O     0.00640    0.02142    0.04834
 67 O     0.06850    0.00257   -0.06684
 68 O     0.00093    0.00407    0.01895
 69 O    -0.01203   -0.02847   -0.00664
 70 O    -0.00792   -0.00369    0.03842
 71 O    -0.03462    0.01052    0.01473
 72 O    -0.00316    0.00952    0.01796
 73 O     0.00588    0.00096    0.00324
 74 Cu    0.00334   -0.00291    0.03719
 75 Cu   -0.00757    0.00139    0.05127
 76 Cu   -0.00247   -0.00330    0.03877
 77 Cu    0.00110    0.00169    0.03135
 78 Cu   -0.03008   -0.01784   -0.06759
 79 Cu    0.00777    0.01007    0.03918
 80 Cu   -0.00095   -0.02503   -0.08459
 81 Cu   -0.02422   -0.01777   -0.07511
 82 Cu   -0.00770    0.00805    0.01696
 83 Cu   -0.00464   -0.01778   -0.04264
 84 Cu   -0.01785   -0.00400   -0.01718
 85 Cu    0.01851   -0.00904    0.02502
 86 Cu   -0.02158   -0.09667    0.04554
 87 Cu    0.07201    0.06213    0.04559
 88 Cu    0.01364    0.01543   -0.02085
 89 Cu   -0.03812   -0.01064   -0.00641
 90 Cu   -0.00083    0.00157    0.04710
 91 Cu    0.00948    0.00013    0.04013
 92 Cu    0.00581    0.00036    0.03834
 93 Cu   -0.00869   -0.00208    0.04549
 94 Cu   -0.00880   -0.03058    0.00641
 95 Cu    0.00108    0.01846   -0.06649
 96 Cu   -0.01039    0.02376   -0.07823
 97 Cu    0.00036    0.01865   -0.01741
 98 Cu   -0.00782   -0.01410   -0.02382
 99 Cu   -0.00073    0.00356   -0.00862
100 Cu    0.00807   -0.01422   -0.01899
101 Cu    0.03600    0.01714    0.00333
102 Cu   -0.00085   -0.01884   -0.03275
103 Cu   -0.03925    0.01344    0.00768
104 Cu    0.00047   -0.00022    0.04951
105 Cu    0.00692    0.00121    0.04299
106 Cu    0.01471   -0.01026   -0.09231
107 Cu    0.02057   -0.00717   -0.08155
108 Cu    0.00377    0.03166    0.02754
109 Cu   -0.01531   -0.01103    0.03073
110 Cu   -0.00826    0.02170   -0.03284
111 Cu   -0.08906    0.04406    0.03954
112 Cu   -0.00356    0.00163    0.04096
113 Cu    0.00093    0.00527    0.05449
114 Cu   -0.00483   -0.01543   -0.04685
115 Cu    0.01202   -0.00993   -0.03982
116 Cu    0.00738   -0.00109   -0.00388
117 Cu   -0.00048    0.01428   -0.01354
118 Cu   -0.00290    0.01209   -0.00614
119 Cu   -0.02706   -0.04020   -0.00959
120 Cu   -0.00132    0.05567    0.01141
121 Cu    0.00150   -0.01332   -0.00466
122 H     0.04403   -0.03605    0.02988
123 H    -0.02476   -0.00051    0.01493
124 H     0.02617   -0.00286    0.00365
125 H    -0.01568    0.00209    0.01333
126 H    -0.01412    0.01544    0.01794
127 H     0.00452   -0.01357    0.00886
128 H     0.01701    0.02624    0.00422
129 H     0.00170    0.00669   -0.01811
130 H     0.00621   -0.00797    0.00158
131 H    -0.00094    0.00058   -0.00517
132 H    -0.00507    0.00335   -0.00157
133 H     0.01368    0.00428   -0.00003
134 H    -0.00376    0.00176    0.00043
135 H     0.00054   -0.00506   -0.00950
136 H     0.00032   -0.00859   -0.01079
137 H    -0.00127   -0.00561    0.00099
138 H     0.00988   -0.00415    0.00381
139 O     0.03202   -0.02822    0.10632
140 O    -0.03672    0.03441   -0.02255
141 O     0.00278    0.00119    0.01396
142 O    -0.03981   -0.02694    0.00875
143 O    -0.00012    0.00151    0.00845
144 O    -0.01254    0.00394    0.00188
145 O    -0.00495    0.02403    0.00266
146 O    -0.00110    0.01611   -0.00227
147 H     0.08171   -0.05347   -0.07001
148 H     0.06702   -0.05134   -0.07562

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.150473    1.474900   14.200204    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445664    3.689376   14.185670    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740904    1.476650   14.202912    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013617    3.694609   14.177898    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290139    4.450481   16.324122    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989220    2.193223   16.322199    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703869    4.439879   16.270802    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434717    2.194593   16.295687    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731882    5.926271   14.196770    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015924    8.148345   14.193289    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295797    5.908740   14.204875    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584896    8.154200   14.181825    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586421    6.655654   16.260235    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294332    8.850931   16.293399    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007802    6.655059   16.307546    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300327    1.464266   14.178024    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588797    3.700450   14.178684    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177494    4.440447   16.264583    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582598    2.202239   16.304780    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160415    5.924812   14.188510    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444534    8.139654   14.186456    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723566    8.874899   16.275558    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439266    6.658616   16.308288    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153577    8.874830   16.277755    ( 0.0000,  0.0000,  0.0000)
  48 H      0.334109    1.773289   19.707352    ( 0.0000,  0.0000,  0.0000)
  49 H      7.414730    2.664105   18.563115    ( 0.0000,  0.0000,  0.0000)
  50 H      6.119516    2.372973   20.093695    ( 0.0000,  0.0000,  0.0000)
  51 H      3.051538    4.561046   19.678670    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201864    4.502448   18.580528    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792887    4.009046   19.677250    ( 0.0000,  0.0000,  0.0000)
  54 H      1.408053    4.902131   18.532946    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696283    1.426035   20.054798    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617183    3.153803   20.065216    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365829    6.176572   19.663834    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566975    6.908972   18.580631    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801777    6.850189   20.001828    ( 0.0000,  0.0000,  0.0000)
  60 H      3.057342    9.025516   19.662204    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211977    8.880476   18.583661    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791432    8.469883   19.713650    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357140    9.350752   18.544165    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889664    5.936776   20.279850    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822791    7.513748   20.294381    ( 0.0000,  0.0000,  0.0000)
  66 O      7.543814    2.591563   19.570879    ( 0.0000,  0.0000,  0.0000)
  67 O      4.067739    4.455275   19.576736    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333631    0.402873   19.558774    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128113    2.297074   20.439733    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746855    6.930762   19.572362    ( 0.0000,  0.0000,  0.0000)
  71 O      4.062501    8.958101   19.580962    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347863    4.854931   19.545814    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358303    6.741848   20.643488    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.862382    1.477801   14.197746    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155653    3.690999   14.189932    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452743    1.476328   14.203467    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.728289    3.692677   14.175129    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.005710    4.449578   16.324815    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.699569    2.191295   16.325442    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422353    4.440918   16.256568    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.147082    2.196351   16.297401    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.448280    5.928240   14.194470    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729041    8.148848   14.195841    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010242    5.908750   14.208838    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.295121    8.151024   14.187799    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.300230    6.652888   16.284842    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008101    8.845820   16.309632    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.723253    6.656509   16.314668    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011365    1.459938   14.181961    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.299109    3.696962   14.174622    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.890243    4.441729   16.280378    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295124    2.198890   16.308380    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874958    5.922498   14.191732    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158949    8.142750   14.182647    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437408    8.875906   16.282292    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156679    6.665003   16.295919    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866002    8.878399   16.267635    ( 0.0000,  0.0000,  0.0000)
 122 H      8.105209    1.725740   19.661032    ( 0.0000,  0.0000,  0.0000)
 123 H     15.033009    2.639904   18.592784    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628705    2.507800   20.156040    ( 0.0000,  0.0000,  0.0000)
 125 H     10.352629    4.582715   19.757765    ( 0.0000,  0.0000,  0.0000)
 126 H     11.651476    4.443694   18.539061    ( 0.0000,  0.0000,  0.0000)
 127 H      8.607355    3.914712   19.842342    ( 0.0000,  0.0000,  0.0000)
 128 H     12.292587    1.595787   20.105385    ( 0.0000,  0.0000,  0.0000)
 129 H     12.054147    3.468592   19.953184    ( 0.0000,  0.0000,  0.0000)
 130 H      8.696538    5.560986   19.825547    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068207    7.071959   18.554258    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839400    6.733290   20.056914    ( 0.0000,  0.0000,  0.0000)
 133 H     10.752612    8.979847   19.660068    ( 0.0000,  0.0000,  0.0000)
 134 H     11.919639    8.903043   18.583297    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542749    8.414855   19.671211    ( 0.0000,  0.0000,  0.0000)
 136 H      9.115772    9.340555   18.528275    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358807    5.811803   20.033954    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336335    7.510361   20.097233    ( 0.0000,  0.0000,  0.0000)
 139 O     15.195066    2.617454   19.599713    ( 0.0000,  0.0000,  0.0000)
 140 O     11.554651    4.470157   19.546978    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073720    0.380517   19.541679    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639816    2.483976   20.438492    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183301    7.005079   19.564536    ( 0.0000,  0.0000,  0.0000)
 144 O     11.767335    8.907675   19.585270    ( 0.0000,  0.0000,  0.0000)
 145 O      9.202479    4.705041   20.073164    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831057    6.650104   20.431360    ( 0.0000,  0.0000,  0.0000)
 147 H      6.279268    2.952971   17.213721    ( 0.0000,  0.0000,  0.0000)
 148 H     13.990785    2.948644   17.208074    ( 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  22:56:58  -3.48   +inf  -544.273352    3             
iter:   2  22:57:47  -4.47  -3.11  -544.258442    3             
iter:   3  22:58:37  -5.03  -3.22  -544.248182    3             
iter:   4  22:59:26  -4.40  -3.35  -544.243949    3             
iter:   5  23:00:16  -5.08  -3.59  -544.240512    3             
iter:   6  23:01:05  -5.53  -3.79  -544.239932    2             
iter:   7  23:01:55  -5.55  -3.90  -544.239739    2             
iter:   8  23:02:44  -6.14  -4.12  -544.239704    2             
iter:   9  23:03:34  -6.26  -4.27  -544.239429    2             
iter:  10  23:04:23  -6.47  -4.32  -544.239413    2             
iter:  11  23:05:12  -6.98  -4.45  -544.239399    2             
iter:  12  23:06:02  -6.94  -4.51  -544.239464    2             
iter:  13  23:06:51  -7.00  -4.61  -544.239404    2             
iter:  14  23:07:41  -7.19  -4.81  -544.239397    2             
iter:  15  23:08:30  -7.63  -4.93  -544.239397    2             

Converged after 15 iterations.

Dipole moment: (92.302068, -15.225347, 0.971894) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.355372
Potential:     +915.330737
External:        +0.000000
XC:            -256.594153
Entropy (-ST):   -1.012151
Local:          +21.885465
--------------------------
Free energy:   -544.745472
Extrapolated:  -544.239397

Fermi level: -1.91259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03187    0.38362
  0   593     -1.98390    0.33554
  0   594     -1.89927    0.23337
  0   595     -1.87494    0.20348

  1   592     -2.04352    0.39370
  1   593     -2.03247    0.38415
  1   594     -1.99482    0.34736
  1   595     -1.86771    0.19482


No gap

Forces in eV/Ang:
  0 Cu    0.00138   -0.00662    0.03377
  1 Cu   -0.00811    0.00182    0.05314
  2 Cu   -0.00042   -0.00649    0.03824
  3 Cu    0.00165    0.00183    0.03179
  4 Cu   -0.01687   -0.02200   -0.08570
  5 Cu    0.00047    0.00754    0.05498
  6 Cu    0.00064   -0.01170   -0.07625
  7 Cu   -0.02468   -0.01688   -0.07863
  8 Cu   -0.00503   -0.00065    0.00996
  9 Cu    0.00112   -0.00263   -0.02061
 10 Cu   -0.01022   -0.00518   -0.00194
 11 Cu    0.00997   -0.00454    0.03913
 12 Cu   -0.00848   -0.02852    0.00786
 13 Cu    0.01218    0.01515    0.00568
 14 Cu    0.01588   -0.00363   -0.02212
 15 Cu   -0.01745    0.00489   -0.00183
 16 Cu   -0.00024    0.00594    0.04753
 17 Cu    0.00848   -0.00035    0.03725
 18 Cu    0.00644    0.00042    0.03583
 19 Cu   -0.00892   -0.00137    0.03997
 20 Cu   -0.00990   -0.03283   -0.00590
 21 Cu   -0.00402    0.01789   -0.06705
 22 Cu   -0.00655    0.02360   -0.06979
 23 Cu   -0.00670    0.00325   -0.01216
 24 Cu    0.00102   -0.00715   -0.02007
 25 Cu   -0.00103    0.00499    0.00184
 26 Cu   -0.00237   -0.00707   -0.01783
 27 Cu    0.00398   -0.00931    0.00741
 28 Cu   -0.00624    0.01983   -0.02277
 29 Cu   -0.00836   -0.01035    0.00436
 30 Cu    0.00235   -0.00277    0.05045
 31 Cu    0.00830   -0.00068    0.04435
 32 Cu    0.01581   -0.00515   -0.10725
 33 Cu    0.01669   -0.01992   -0.09060
 34 Cu   -0.00479    0.01152    0.03872
 35 Cu   -0.01284   -0.00113    0.03768
 36 Cu   -0.03177   -0.00031   -0.01757
 37 Cu   -0.00144   -0.00356   -0.01573
 38 Cu   -0.00375    0.00184    0.04207
 39 Cu    0.00117    0.00908    0.05589
 40 Cu   -0.00616   -0.00466   -0.05830
 41 Cu    0.00489   -0.01200   -0.04394
 42 Cu    0.00704    0.00463   -0.01409
 43 Cu    0.00677    0.00457   -0.01497
 44 Cu   -0.00357    0.01840   -0.01416
 45 Cu   -0.00391    0.01027    0.00099
 46 Cu   -0.00243    0.01937    0.00702
 47 Cu   -0.01367    0.01680    0.00109
 48 H    -0.00647    0.03060    0.04231
 49 H     0.00355   -0.00031    0.18833
 50 H     0.03374   -0.01350    0.01905
 51 H     0.29413   -0.02880   -0.02074
 52 H     0.02626    0.01620   -0.16319
 53 H     0.01342    0.00076    0.01010
 54 H     0.01040    0.00792   -0.01468
 55 H    -0.02925   -0.07681   -0.04043
 56 H     0.02866   -0.03940   -0.00077
 57 H    -0.01803    0.02983    0.00046
 58 H     0.01494    0.00002    0.08908
 59 H    -0.05527   -0.00376    0.02711
 60 H    -0.16414    0.01430    0.01175
 61 H    -0.01628    0.00226    0.02734
 62 H     0.00263    0.00628   -0.00175
 63 H     0.00405   -0.00065    0.02484
 64 H     0.01638    0.02411    0.01238
 65 H     0.00607   -0.00764    0.00879
 66 O     0.16775   -0.26784   -0.12636
 67 O    -0.38015    0.02366    0.20763
 68 O    -0.00997   -0.01589   -0.03382
 69 O    -0.00837    0.15340    0.03923
 70 O     0.05203    0.01669   -0.13972
 71 O     0.19713   -0.03242   -0.04474
 72 O     0.02421   -0.01172    0.00890
 73 O    -0.03198   -0.00849   -0.01951
 74 Cu    0.00248   -0.00490    0.03698
 75 Cu   -0.00888    0.00096    0.05181
 76 Cu   -0.00180   -0.00501    0.03877
 77 Cu    0.00086    0.00148    0.02996
 78 Cu   -0.02579   -0.01897   -0.07256
 79 Cu    0.00302    0.01162    0.04348
 80 Cu   -0.00033   -0.02435   -0.08629
 81 Cu   -0.02302   -0.01697   -0.07536
 82 Cu   -0.00598   -0.00101    0.01035
 83 Cu   -0.00032   -0.00308   -0.02262
 84 Cu   -0.01133   -0.00471   -0.00043
 85 Cu    0.01005   -0.00420    0.03820
 86 Cu   -0.01056   -0.02923    0.00982
 87 Cu    0.01030    0.01537    0.00389
 88 Cu    0.01962   -0.00518   -0.01756
 89 Cu   -0.01650    0.00244   -0.00384
 90 Cu   -0.00106    0.00359    0.04798
 91 Cu    0.00999    0.00100    0.03963
 92 Cu    0.00514    0.00177    0.03784
 93 Cu   -0.00966   -0.00126    0.04486
 94 Cu   -0.00851   -0.03290    0.00334
 95 Cu    0.00236    0.01886   -0.06652
 96 Cu   -0.01172    0.02326   -0.07716
 97 Cu   -0.00770    0.00522   -0.01432
 98 Cu    0.00112   -0.00534   -0.01857
 99 Cu   -0.00006    0.00540    0.00378
100 Cu   -0.00243   -0.00617   -0.01685
101 Cu    0.00260   -0.01088    0.00358
102 Cu   -0.00703    0.02025   -0.02470
103 Cu   -0.00735   -0.01252    0.00367
104 Cu    0.00046   -0.00237    0.04973
105 Cu    0.00813    0.00064    0.04338
106 Cu    0.01617   -0.00924   -0.08989
107 Cu    0.01565   -0.01105   -0.08476
108 Cu   -0.00513    0.01424    0.03913
109 Cu   -0.01320   -0.00101    0.03783
110 Cu   -0.03046   -0.00100   -0.02095
111 Cu   -0.00190   -0.00439   -0.00915
112 Cu   -0.00289    0.00272    0.04071
113 Cu    0.00120    0.00632    0.05447
114 Cu   -0.00349   -0.01529   -0.05549
115 Cu    0.00961   -0.00917   -0.04969
116 Cu    0.00699    0.00222   -0.00860
117 Cu    0.00674    0.00416   -0.01657
118 Cu   -0.00494    0.01865   -0.01423
119 Cu   -0.00503    0.01282   -0.00272
120 Cu   -0.00369    0.01999    0.00593
121 Cu   -0.01353    0.01585   -0.00025
122 H    -0.12259    0.21773    0.01915
123 H     0.03072    0.00038    0.34538
124 H    -0.11911   -0.01168    0.06499
125 H    -0.02623    0.02598    0.00743
126 H    -0.01982    0.02360   -0.01667
127 H     0.01342    0.03523    0.02593
128 H    -0.05039   -0.10426   -0.04793
129 H    -0.02316    0.00969   -0.00516
130 H    -0.05278    0.08198   -0.02691
131 H     0.00061    0.00020    0.00592
132 H     0.00216    0.01166   -0.00155
133 H    -0.07707    0.01038    0.00382
134 H    -0.00551    0.00127   -0.03026
135 H     0.00554    0.01502    0.00145
136 H     0.00508   -0.00371    0.01930
137 H     0.00336    0.03391    0.01475
138 H    -0.02073    0.03877   -0.01607
139 O    -0.03007   -0.04385   -0.31168
140 O     0.05512   -0.03564    0.02054
141 O    -0.02874   -0.02519   -0.03331
142 O     0.19446    0.16225   -0.01983
143 O     0.02429   -0.02937   -0.00661
144 O     0.09370   -0.01701    0.02119
145 O     0.02782   -0.13375    0.02454
146 O     0.00777   -0.08105    0.00367
147 H     0.05085   -0.03504   -0.00388
148 H     0.04182   -0.03340    0.00374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151532    1.474257   14.198731    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445693    3.690244   14.187408    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740812    1.476569   14.202901    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013215    3.694954   14.178265    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291294    4.451627   16.321656    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988941    2.191905   16.319739    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704828    4.438403   16.272176    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436255    2.195121   16.296390    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731782    5.925549   14.197331    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016364    8.148675   14.194421    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295902    5.909315   14.204354    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584531    8.154572   14.182689    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584847    6.655039   16.260315    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294386    8.853638   16.295577    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009446    6.654390   16.307285    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300156    1.463491   14.178137    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589133    3.700842   14.178764    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176602    4.438703   16.266724    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585789    2.200543   16.301558    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160524    5.924114   14.189034    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444616    8.139526   14.186853    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724518    8.876564   16.276137    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439305    6.655788   16.307585    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153548    8.875446   16.278066    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332596    1.774181   19.706000    ( 0.0000,  0.0000,  0.0000)
  49 H      7.415822    2.664394   18.561080    ( 0.0000,  0.0000,  0.0000)
  50 H      6.119082    2.373186   20.092707    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053955    4.560945   19.677894    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202612    4.501526   18.579797    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792257    4.009050   19.677604    ( 0.0000,  0.0000,  0.0000)
  54 H      1.407489    4.902187   18.532511    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695699    1.425355   20.054586    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617195    3.153704   20.065450    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365589    6.176609   19.663663    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567213    6.909036   18.581331    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801235    6.850095   20.002388    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056095    9.025237   19.662042    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212052    8.880469   18.583718    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791414    8.470019   19.713984    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357081    9.350849   18.544343    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889862    5.936836   20.279778    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822790    7.513681   20.294394    ( 0.0000,  0.0000,  0.0000)
  66 O      7.543407    2.589910   19.567010    ( 0.0000,  0.0000,  0.0000)
  67 O      4.065532    4.455215   19.578196    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333517    0.402865   19.558508    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128142    2.298460   20.440178    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747190    6.930992   19.571630    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063791    8.957553   19.580878    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347756    4.854295   19.545501    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358182    6.741731   20.643242    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.863571    1.477126   14.196277    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155837    3.691837   14.191672    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452827    1.476240   14.203660    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.727916    3.692890   14.175531    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.006879    4.451272   16.322357    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.698844    2.189651   16.322995    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423321    4.439423   16.258167    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.148944    2.196892   16.298057    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.448136    5.927403   14.195070    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729427    8.149153   14.196970    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010278    5.909217   14.208457    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.294692    8.151360   14.188706    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.298666    6.652140   16.284869    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008180    8.848469   16.311751    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.725050    6.655834   16.314479    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011146    1.459053   14.182197    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.299348    3.697287   14.174555    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.888917    4.439869   16.282531    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298645    2.197135   16.305189    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875105    5.921847   14.192188    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159094    8.142581   14.183124    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.438518    8.877767   16.282931    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156693    6.662305   16.295294    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.866066    8.878978   16.267930    ( 0.0000,  0.0000,  0.0000)
 122 H      8.102410    1.728289   19.659426    ( 0.0000,  0.0000,  0.0000)
 123 H     15.034422    2.639949   18.591306    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627652    2.507877   20.155789    ( 0.0000,  0.0000,  0.0000)
 125 H     10.353676    4.582494   19.757259    ( 0.0000,  0.0000,  0.0000)
 126 H     11.652436    4.442664   18.538822    ( 0.0000,  0.0000,  0.0000)
 127 H      8.607037    3.915287   19.841879    ( 0.0000,  0.0000,  0.0000)
 128 H     12.292114    1.594964   20.105352    ( 0.0000,  0.0000,  0.0000)
 129 H     12.054179    3.468259   19.954078    ( 0.0000,  0.0000,  0.0000)
 130 H      8.696211    5.561411   19.825438    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068166    7.071964   18.554328    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839548    6.733145   20.057010    ( 0.0000,  0.0000,  0.0000)
 133 H     10.751829    8.979626   19.660057    ( 0.0000,  0.0000,  0.0000)
 134 H     11.919895    8.902983   18.583067    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542728    8.415290   19.671620    ( 0.0000,  0.0000,  0.0000)
 136 H      9.115677    9.341036   18.528597    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358886    5.811949   20.033910    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335945    7.510527   20.097077    ( 0.0000,  0.0000,  0.0000)
 139 O     15.193987    2.617435   19.594243    ( 0.0000,  0.0000,  0.0000)
 140 O     11.556324    4.468707   19.547261    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073523    0.380448   19.541482    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641223    2.484684   20.438193    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183439    7.004888   19.564417    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768009    8.907410   19.585589    ( 0.0000,  0.0000,  0.0000)
 145 O      9.202905    4.703890   20.073030    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831098    6.649311   20.431466    ( 0.0000,  0.0000,  0.0000)
 147 H      6.273907    2.956540   17.216492    ( 0.0000,  0.0000,  0.0000)
 148 H     13.986116    2.952100   17.210810    ( 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  23:09:55  -4.24   +inf  -544.249186    3             
iter:   2  23:10:45  -5.12  -3.45  -544.245958    3             
iter:   3  23:11:34  -5.79  -3.55  -544.243977    2             
iter:   4  23:12:24  -5.13  -3.73  -544.242839    3             
iter:   5  23:13:13  -5.98  -3.97  -544.242351    2             
iter:   6  23:14:03  -6.23  -4.14  -544.242179    2             
iter:   7  23:14:52  -6.46  -4.25  -544.242205    2             
iter:   8  23:15:42  -6.53  -4.41  -544.242283    2             
iter:   9  23:16:31  -7.00  -4.64  -544.242208    2             
iter:  10  23:17:21  -7.22  -4.63  -544.242153    2             
iter:  11  23:18:10  -7.43  -4.83  -544.242146    2             

Converged after 11 iterations.

Dipole moment: (92.186337, -15.563529, 0.974298) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.228414
Potential:     +915.242989
External:        +0.000000
XC:            -256.652187
Entropy (-ST):   -1.012155
Local:          +21.901543
--------------------------
Free energy:   -544.748224
Extrapolated:  -544.242146

Fermi level: -1.91157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03072    0.38351
  0   593     -1.98284    0.33550
  0   594     -1.89838    0.23354
  0   595     -1.87372    0.20325

  1   592     -2.04250    0.39370
  1   593     -2.03149    0.38419
  1   594     -1.99383    0.34740
  1   595     -1.86646    0.19456


No gap

Forces in eV/Ang:
  0 Cu    0.00097   -0.00642    0.03388
  1 Cu   -0.00836    0.00200    0.05291
  2 Cu   -0.00022   -0.00624    0.03861
  3 Cu    0.00157    0.00187    0.03164
  4 Cu   -0.01863   -0.02101   -0.08321
  5 Cu    0.00194    0.00564    0.05283
  6 Cu    0.00035   -0.01169   -0.07449
  7 Cu   -0.02525   -0.01764   -0.07788
  8 Cu   -0.00646    0.00268    0.01431
  9 Cu    0.00000   -0.00918   -0.02942
 10 Cu   -0.01216   -0.00489   -0.00691
 11 Cu    0.01311   -0.00693    0.03219
 12 Cu   -0.01265   -0.05214    0.02577
 13 Cu    0.03253    0.03145    0.02449
 14 Cu    0.01187    0.00519   -0.02124
 15 Cu   -0.02594   -0.00027   -0.00254
 16 Cu   -0.00041    0.00559    0.04707
 17 Cu    0.00856   -0.00045    0.03724
 18 Cu    0.00614    0.00018    0.03594
 19 Cu   -0.00920   -0.00161    0.04013
 20 Cu   -0.01018   -0.03132   -0.00415
 21 Cu   -0.00502    0.01779   -0.06697
 22 Cu   -0.00589    0.02362   -0.07001
 23 Cu   -0.00388    0.00943   -0.01365
 24 Cu   -0.00334   -0.01084   -0.02269
 25 Cu   -0.00188    0.00396   -0.00157
 26 Cu    0.00162   -0.01083   -0.01860
 27 Cu    0.01741    0.00111    0.00725
 28 Cu   -0.00258    0.00119   -0.02615
 29 Cu   -0.02086   -0.00044    0.00721
 30 Cu    0.00224   -0.00241    0.05030
 31 Cu    0.00829   -0.00049    0.04416
 32 Cu    0.01493   -0.00592   -0.10757
 33 Cu    0.01820   -0.01802   -0.08896
 34 Cu   -0.00145    0.01828    0.03327
 35 Cu   -0.01429   -0.00578    0.03286
 36 Cu   -0.02476    0.00745   -0.02203
 37 Cu   -0.03845    0.01805    0.00991
 38 Cu   -0.00366    0.00167    0.04217
 39 Cu    0.00103    0.00892    0.05655
 40 Cu   -0.00660   -0.00487   -0.05405
 41 Cu    0.00512   -0.01210   -0.03973
 42 Cu    0.00687    0.00408   -0.01178
 43 Cu    0.00382    0.01011   -0.01522
 44 Cu   -0.00302    0.01504   -0.01117
 45 Cu   -0.01367   -0.00955    0.00027
 46 Cu   -0.00224    0.03589    0.01176
 47 Cu   -0.00748    0.00521    0.00140
 48 H    -0.00293    0.02587    0.03194
 49 H    -0.00421   -0.00051    0.12781
 50 H     0.02795   -0.00997    0.01652
 51 H     0.14835   -0.01551   -0.00416
 52 H     0.01071    0.01339   -0.07426
 53 H     0.01347    0.00293    0.00140
 54 H     0.00850    0.00351   -0.00743
 55 H    -0.01069   -0.03614   -0.02134
 56 H     0.01608   -0.02210   -0.00313
 57 H    -0.00892    0.01668    0.00116
 58 H     0.00559   -0.00080    0.04028
 59 H    -0.02606   -0.00155    0.01045
 60 H    -0.08318    0.00977    0.00714
 61 H    -0.00945    0.00164    0.01064
 62 H     0.00218    0.00246   -0.00372
 63 H     0.00338   -0.00162    0.00901
 64 H     0.00850    0.01312    0.00737
 65 H     0.00355   -0.00368    0.00533
 66 O     0.10056   -0.14649   -0.04960
 67 O    -0.19426    0.01738    0.09034
 68 O     0.00008   -0.01239   -0.01223
 69 O    -0.01255    0.07606    0.02070
 70 O     0.02664    0.00670   -0.06467
 71 O     0.09707   -0.01319   -0.01983
 72 O     0.01151   -0.00233    0.01099
 73 O    -0.01470   -0.00393   -0.00951
 74 Cu    0.00238   -0.00463    0.03705
 75 Cu   -0.00883    0.00115    0.05168
 76 Cu   -0.00148   -0.00475    0.03892
 77 Cu    0.00105    0.00150    0.02970
 78 Cu   -0.02686   -0.01811   -0.07001
 79 Cu    0.00520    0.00967    0.04153
 80 Cu   -0.00043   -0.02456   -0.08437
 81 Cu   -0.02304   -0.01765   -0.07436
 82 Cu   -0.00784    0.00296    0.01517
 83 Cu   -0.00190   -0.00904   -0.03073
 84 Cu   -0.01396   -0.00480   -0.00783
 85 Cu    0.01353   -0.00571    0.03168
 86 Cu   -0.01406   -0.05965    0.02844
 87 Cu    0.03883    0.03637    0.02530
 88 Cu    0.01517    0.00405   -0.01967
 89 Cu   -0.02843   -0.00212   -0.00371
 90 Cu   -0.00097    0.00327    0.04774
 91 Cu    0.01015    0.00084    0.03982
 92 Cu    0.00520    0.00151    0.03799
 93 Cu   -0.00957   -0.00155    0.04512
 94 Cu   -0.00840   -0.03161    0.00545
 95 Cu    0.00188    0.01870   -0.06606
 96 Cu   -0.01105    0.02351   -0.07706
 97 Cu   -0.00384    0.01155   -0.01509
 98 Cu   -0.00238   -0.00977   -0.02141
 99 Cu   -0.00054    0.00548   -0.00137
100 Cu    0.00207   -0.00999   -0.01828
101 Cu    0.01716    0.00088    0.00522
102 Cu   -0.00300    0.00239   -0.02783
103 Cu   -0.02091   -0.00199    0.00566
104 Cu    0.00057   -0.00201    0.04981
105 Cu    0.00826    0.00083    0.04351
106 Cu    0.01530   -0.01007   -0.08984
107 Cu    0.01727   -0.00902   -0.08305
108 Cu   -0.00071    0.02115    0.03294
109 Cu   -0.01407   -0.00542    0.03429
110 Cu   -0.02027    0.00784   -0.02488
111 Cu   -0.04330    0.01921    0.01426
112 Cu   -0.00269    0.00257    0.04056
113 Cu    0.00129    0.00616    0.05506
114 Cu   -0.00361   -0.01535   -0.05162
115 Cu    0.01041   -0.00949   -0.04528
116 Cu    0.00735    0.00160   -0.00639
117 Cu    0.00389    0.00931   -0.01580
118 Cu   -0.00388    0.01527   -0.01142
119 Cu   -0.01539   -0.00950   -0.00307
120 Cu   -0.00265    0.03537    0.00992
121 Cu   -0.00824    0.00541    0.00045
122 H    -0.05848    0.11776    0.02230
123 H     0.00895    0.00128    0.20849
124 H    -0.05835   -0.00811    0.03888
125 H    -0.02078    0.01708    0.00898
126 H    -0.01671    0.01950   -0.00160
127 H     0.00786    0.01474    0.01784
128 H    -0.02313   -0.04908   -0.02576
129 H    -0.01323    0.00711   -0.00984
130 H    -0.02796    0.04462   -0.01500
131 H    -0.00007    0.00020    0.00115
132 H    -0.00059    0.00853   -0.00167
133 H    -0.04004    0.00726    0.00154
134 H    -0.00508    0.00137   -0.01806
135 H     0.00442    0.00679   -0.00240
136 H     0.00429   -0.00593    0.00672
137 H     0.00073    0.01766    0.00847
138 H    -0.00810    0.02007   -0.00791
139 O    -0.00383   -0.03654   -0.13758
140 O     0.01677   -0.00665    0.00091
141 O    -0.01037   -0.02033   -0.01427
142 O     0.09596    0.08077   -0.00745
143 O     0.01507   -0.01588   -0.00072
144 O     0.04731   -0.00909    0.01177
145 O     0.01331   -0.06633    0.01513
146 O     0.00465   -0.03965    0.00044
147 H     0.06344   -0.04238   -0.03282
148 H     0.05226   -0.04043   -0.03105

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146059    1.477443   14.206871    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445563    3.685389   14.176550    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740004    1.476438   14.202270    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016356    3.692693   14.179863    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284778    4.441218   16.335443    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993440    2.201024   16.333364    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701671    4.445628   16.263782    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.426647    2.192707   16.292937    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731834    5.929771   14.193402    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014031    8.146088   14.186984    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295237    5.907101   14.206577    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586352    8.151795   14.176879    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593732    6.657922   16.260685    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293877    8.841485   16.283041    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999889    6.657364   16.309199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300780    1.468845   14.180992    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586165    3.698489   14.181731    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178139    4.447371   16.254773    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567472    2.210030   16.317166    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160425    5.928302   14.185115    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443934    8.141638   14.183908    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718823    8.868073   16.273536    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438896    6.672244   16.311969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152906    8.873199   16.276797    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338914    1.773138   19.715364    ( 0.0000,  0.0000,  0.0000)
  49 H      7.410477    2.663037   18.583698    ( 0.0000,  0.0000,  0.0000)
  50 H      6.123995    2.371203   20.098842    ( 0.0000,  0.0000,  0.0000)
  51 H      3.058220    4.559810   19.680989    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200285    4.507056   18.575782    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796519    4.009395   19.676145    ( 0.0000,  0.0000,  0.0000)
  54 H      1.410927    4.902313   18.533621    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697242    1.424692   20.053346    ( 0.0000,  0.0000,  0.0000)
  56 H      4.618814    3.151852   20.064099    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365742    6.178176   19.664543    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566679    6.908663   18.582137    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801024    6.850366   20.000918    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053173    9.027503   19.663499    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210753    8.880659   18.584427    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791715    8.469650   19.712088    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357701    9.350248   18.544340    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889841    5.937924   20.280865    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823151    7.513614   20.294873    ( 0.0000,  0.0000,  0.0000)
  66 O      7.555768    2.582033   19.579089    ( 0.0000,  0.0000,  0.0000)
  67 O      4.055670    4.457267   19.580514    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334011    0.401661   19.558583    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126600    2.300090   20.440307    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748419    6.930661   19.568488    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067940    8.958682   19.579364    ( 0.0000,  0.0000,  0.0000)
  72 O      1.349355    4.856840   19.548148    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357224    6.741834   20.643380    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857366    1.480487   14.204489    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154809    3.687131   14.180671    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451041    1.476154   14.202012    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.730969    3.691349   14.176914    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.000156    4.437634   16.336375    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705986    2.200742   16.336641    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420458    4.446618   16.248915    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137621    2.194230   16.294696    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.448390    5.932369   14.190820    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727438    8.146790   14.189673    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010064    5.907646   14.210070    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.296842    8.148832   14.182733    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.307478    6.655600   16.285275    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007513    8.836704   16.299309    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714796    6.658675   16.315907    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.012060    1.465194   14.184458    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.296841    3.695273   14.178328    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.892876    4.449104   16.270234    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.278351    2.207002   16.321098    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874841    5.925742   14.188514    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158040    8.144899   14.179794    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.431930    8.868397   16.279719    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156359    6.678123   16.299134    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.864923    8.876921   16.266640    ( 0.0000,  0.0000,  0.0000)
 122 H      8.108883    1.729132   19.668970    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028954    2.639896   18.619527    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626421    2.506708   20.160916    ( 0.0000,  0.0000,  0.0000)
 125 H     10.346800    4.585262   19.760469    ( 0.0000,  0.0000,  0.0000)
 126 H     11.646355    4.449335   18.539887    ( 0.0000,  0.0000,  0.0000)
 127 H      8.609254    3.914193   19.845799    ( 0.0000,  0.0000,  0.0000)
 128 H     12.291894    1.593713   20.102886    ( 0.0000,  0.0000,  0.0000)
 129 H     12.052669    3.470493   19.949049    ( 0.0000,  0.0000,  0.0000)
 130 H      8.694780    5.564120   19.824370    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068339    7.071963   18.554075    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838824    6.734683   20.056403    ( 0.0000,  0.0000,  0.0000)
 133 H     10.751191    8.981378   19.660262    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918224    8.903393   18.582157    ( 0.0000,  0.0000,  0.0000)
 135 H      8.543296    8.414056   19.669523    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116554    9.338256   18.527758    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358600    5.813112   20.034984    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336865    7.511846   20.096960    ( 0.0000,  0.0000,  0.0000)
 139 O     15.198746    2.613384   19.604731    ( 0.0000,  0.0000,  0.0000)
 140 O     11.550543    4.474556   19.545887    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073290    0.378646   19.540984    ( 0.0000,  0.0000,  0.0000)
 142 O     12.644685    2.489694   20.438734    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184394    7.004092   19.564943    ( 0.0000,  0.0000,  0.0000)
 144 O     11.769897    8.907680   19.585466    ( 0.0000,  0.0000,  0.0000)
 145 O      9.202419    4.702223   20.075213    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831395    6.648790   20.431034    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304681    2.936033   17.200658    ( 0.0000,  0.0000,  0.0000)
 148 H     14.012619    2.932307   17.195324    ( 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  23:19:35  -2.84   +inf  -544.321885    3             
iter:   2  23:20:25  -4.21  -2.93  -544.280562    3             
iter:   3  23:21:14  -4.33  -3.00  -544.263392    3             
iter:   4  23:22:04  -3.62  -3.05  -544.248793    3             
iter:   5  23:22:53  -4.56  -3.34  -544.230469    3             
iter:   6  23:23:43  -4.82  -3.49  -544.228898    2             
iter:   7  23:24:32  -5.08  -3.67  -544.230345    2             
iter:   8  23:25:22  -5.74  -3.80  -544.229657    2             
iter:   9  23:26:12  -5.54  -3.92  -544.228221    2             
iter:  10  23:27:01  -5.82  -4.12  -544.227952    2             
iter:  11  23:27:50  -6.49  -4.24  -544.227895    3             
iter:  12  23:28:40  -7.04  -4.39  -544.227877    2             
iter:  13  23:29:29  -6.79  -4.52  -544.227880    2             
iter:  14  23:30:19  -7.26  -4.60  -544.227921    2             
iter:  15  23:31:08  -7.62  -4.75  -544.227892    2             

Converged after 15 iterations.

Dipole moment: (92.818433, -13.997034, 0.991646) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1221.914670
Potential:     +913.534975
External:        +0.000000
XC:            -257.234734
Entropy (-ST):   -1.012179
Local:          +21.892626
--------------------------
Free energy:   -544.733981
Extrapolated:  -544.227892

Fermi level: -1.90495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02455    0.38391
  0   593     -1.97718    0.33656
  0   594     -1.89125    0.23290
  0   595     -1.86817    0.20454

  1   592     -2.03588    0.39370
  1   593     -2.02469    0.38404
  1   594     -1.98674    0.34690
  1   595     -1.86106    0.19600


No gap

Forces in eV/Ang:
  0 Cu    0.00210   -0.00659    0.03268
  1 Cu   -0.00781    0.00188    0.05223
  2 Cu   -0.00120   -0.00605    0.03730
  3 Cu    0.00140    0.00267    0.03075
  4 Cu   -0.00701   -0.02467   -0.09515
  5 Cu   -0.00775    0.01548    0.06028
  6 Cu    0.00138   -0.01159   -0.07661
  7 Cu   -0.02098   -0.01155   -0.07841
  8 Cu   -0.00596   -0.01575   -0.01079
  9 Cu    0.00377    0.02983    0.02371
 10 Cu    0.00542   -0.00486    0.02723
 11 Cu   -0.01523    0.01089    0.03622
 12 Cu    0.00904    0.11579   -0.04880
 13 Cu   -0.10834   -0.07573   -0.06268
 14 Cu    0.00720   -0.02146   -0.00174
 15 Cu    0.01656    0.02603    0.00482
 16 Cu   -0.00021    0.00547    0.04732
 17 Cu    0.00844   -0.00040    0.03581
 18 Cu    0.00653    0.00008    0.03439
 19 Cu   -0.00913   -0.00114    0.03849
 20 Cu   -0.00951   -0.03917   -0.01731
 21 Cu   -0.00210    0.01461   -0.06408
 22 Cu   -0.00866    0.01980   -0.06581
 23 Cu   -0.02064   -0.01937    0.00138
 24 Cu    0.01254    0.01208    0.00433
 25 Cu    0.00181    0.00297    0.02741
 26 Cu   -0.01682    0.01049   -0.00380
 27 Cu   -0.05363   -0.04514   -0.00211
 28 Cu   -0.01891    0.06891    0.00283
 29 Cu    0.04482   -0.04625   -0.00413
 30 Cu    0.00227   -0.00248    0.04874
 31 Cu    0.00801   -0.00066    0.04334
 32 Cu    0.01680    0.00089   -0.10129
 33 Cu    0.00538   -0.02706   -0.09461
 34 Cu   -0.02304   -0.02986    0.02971
 35 Cu    0.00116    0.02653    0.02627
 36 Cu   -0.03571   -0.01938    0.01024
 37 Cu    0.19240   -0.11951   -0.12066
 38 Cu   -0.00393    0.00124    0.04105
 39 Cu    0.00146    0.00875    0.05420
 40 Cu   -0.00304   -0.00374   -0.07629
 41 Cu    0.00005   -0.01162   -0.06324
 42 Cu    0.00662    0.00748   -0.02774
 43 Cu    0.01898   -0.01576   -0.00444
 44 Cu   -0.00711    0.02241   -0.01676
 45 Cu    0.03441    0.08667   -0.00222
 46 Cu   -0.00607   -0.05368   -0.01110
 47 Cu   -0.04157    0.05693    0.00553
 48 H     0.02146   -0.02447    0.01169
 49 H     0.01390   -0.01797   -0.13614
 50 H    -0.07771   -0.00809    0.07364
 51 H    -0.31319    0.03729    0.02322
 52 H    -0.05842    0.00539    0.17562
 53 H     0.01657    0.02619    0.03002
 54 H     0.01114    0.01753    0.05565
 55 H    -0.01938   -0.02989   -0.02402
 56 H    -0.02503    0.03312   -0.01989
 57 H     0.03198   -0.04920    0.00461
 58 H    -0.01078   -0.00345   -0.10067
 59 H     0.01956   -0.00079   -0.00230
 60 H     0.15421   -0.00847   -0.01180
 61 H     0.01366   -0.00712   -0.09233
 62 H    -0.01691   -0.03503    0.01174
 63 H     0.00448    0.00498    0.00345
 64 H    -0.03069   -0.03613   -0.01379
 65 H    -0.01798    0.02429   -0.01248
 66 O    -0.12570    0.18171    0.16908
 67 O     0.45273   -0.04165   -0.22016
 68 O     0.03893    0.01293   -0.01860
 69 O     0.16649    0.00034   -0.00622
 70 O    -0.01932   -0.00610    0.11608
 71 O    -0.19899    0.01352    0.11763
 72 O    -0.03984   -0.04441   -0.08570
 73 O     0.05971    0.01618    0.02259
 74 Cu    0.00334   -0.00472    0.03601
 75 Cu   -0.00841    0.00107    0.05088
 76 Cu   -0.00251   -0.00474    0.03761
 77 Cu    0.00085    0.00223    0.02885
 78 Cu   -0.01604   -0.02067   -0.08240
 79 Cu   -0.00617    0.01981    0.04726
 80 Cu    0.00111   -0.02300   -0.08575
 81 Cu   -0.01896   -0.01188   -0.07579
 82 Cu   -0.00518   -0.01748   -0.01336
 83 Cu    0.00763    0.02797    0.01993
 84 Cu    0.01030   -0.00245    0.03672
 85 Cu   -0.01662    0.00953    0.03235
 86 Cu    0.00760    0.14143   -0.05237
 87 Cu   -0.13952   -0.09402   -0.07107
 88 Cu    0.00820   -0.02470   -0.00679
 89 Cu    0.03216    0.02351    0.00058
 90 Cu   -0.00110    0.00313    0.04802
 91 Cu    0.00974    0.00077    0.03850
 92 Cu    0.00557    0.00146    0.03622
 93 Cu   -0.00964   -0.00125    0.04329
 94 Cu   -0.00799   -0.03856   -0.00858
 95 Cu    0.00453    0.01577   -0.06484
 96 Cu   -0.01351    0.01865   -0.07299
 97 Cu   -0.02219   -0.01931   -0.00028
 98 Cu    0.01291    0.01693    0.00505
 99 Cu    0.00140    0.00021    0.03460
100 Cu   -0.01829    0.01305   -0.00149
101 Cu   -0.05967   -0.05021   -0.00427
102 Cu   -0.02005    0.06863   -0.00221
103 Cu    0.05114   -0.04994   -0.00738
104 Cu    0.00041   -0.00188    0.04834
105 Cu    0.00784    0.00065    0.04220
106 Cu    0.01761   -0.00314   -0.08425
107 Cu    0.00518   -0.01869   -0.08999
108 Cu   -0.02508   -0.03182    0.03108
109 Cu    0.00095    0.02503    0.01905
110 Cu   -0.04593   -0.02202    0.00304
111 Cu    0.21222   -0.13141   -0.12360
112 Cu   -0.00298    0.00238    0.03948
113 Cu    0.00136    0.00597    0.05269
114 Cu   -0.00058   -0.01491   -0.07371
115 Cu    0.00567   -0.00807   -0.06912
116 Cu    0.00683    0.00531   -0.02209
117 Cu    0.01858   -0.01469   -0.00888
118 Cu   -0.00792    0.02169   -0.01592
119 Cu    0.03957    0.09904   -0.00249
120 Cu   -0.01083   -0.05073   -0.01148
121 Cu   -0.03956    0.05027    0.00511
122 H     0.11777   -0.16878    0.01417
123 H    -0.04536   -0.01219   -0.32860
124 H     0.09994    0.01779    0.00900
125 H    -0.00365    0.00637   -0.01051
126 H    -0.01321    0.02454   -0.08130
127 H    -0.02900   -0.04190    0.00168
128 H     0.06621    0.16547    0.06384
129 H    -0.00665    0.06381    0.00045
130 H     0.02487   -0.07330    0.01796
131 H     0.00929   -0.00663    0.02962
132 H     0.01544   -0.01251   -0.00085
133 H     0.02966   -0.00418    0.00507
134 H     0.00547   -0.00243   -0.01771
135 H    -0.00456   -0.01651    0.00827
136 H     0.00141    0.00301    0.01332
137 H    -0.02193   -0.02311   -0.01987
138 H    -0.00331   -0.00910    0.00161
139 O     0.04062    0.02053    0.38574
140 O     0.11208   -0.11667    0.09863
141 O     0.03675   -0.02144   -0.02741
142 O    -0.23786   -0.16789   -0.08594
143 O    -0.04685    0.07163   -0.04050
144 O    -0.04504    0.02380    0.01366
145 O    -0.07369    0.16012    0.01801
146 O     0.00748    0.04781    0.02393
147 H    -0.03649    0.01675    0.15503
148 H    -0.04433    0.02092    0.16524

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.149562    1.475404   14.201661    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445646    3.688497   14.183500    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740521    1.476522   14.202674    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014345    3.694140   14.178840    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288949    4.447881   16.326618    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990560    2.195187   16.324643    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703692    4.441004   16.269155    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432797    2.194252   16.295147    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731801    5.927069   14.195917    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015524    8.147744   14.191745    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295663    5.908518   14.205154    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585186    8.153572   14.180598    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588045    6.656077   16.260448    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294203    8.849264   16.291065    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006006    6.655460   16.307974    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300380    1.465418   14.179165    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588065    3.699995   14.179832    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177155    4.441823   16.262423    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579196    2.203958   16.307176    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160488    5.925621   14.187623    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444371    8.140286   14.185793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722468    8.873508   16.275201    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439158    6.661711   16.309163    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153317    8.874638   16.277609    ( 0.0000,  0.0000,  0.0000)
  48 H      0.334870    1.773806   19.709370    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413898    2.663905   18.569220    ( 0.0000,  0.0000,  0.0000)
  50 H      6.120851    2.372472   20.094915    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055490    4.560537   19.679008    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201774    4.503517   18.578352    ( 0.0000,  0.0000,  0.0000)
  53 H      0.793791    4.009174   19.677079    ( 0.0000,  0.0000,  0.0000)
  54 H      1.408726    4.902232   18.532910    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696254    1.425116   20.054139    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617778    3.153038   20.064964    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365644    6.177173   19.663980    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567021    6.908902   18.581621    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801159    6.850193   20.001859    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055043    9.026052   19.662566    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211584    8.880537   18.583973    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791522    8.469886   19.713302    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357304    9.350632   18.544342    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889855    5.937227   20.280169    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822920    7.513657   20.294566    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547856    2.587075   19.571357    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061983    4.455954   19.579031    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333695    0.402431   19.558535    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127587    2.299047   20.440225    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747632    6.930873   19.570499    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065284    8.957959   19.580333    ( 0.0000,  0.0000,  0.0000)
  72 O      1.348332    4.855211   19.546454    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357837    6.741768   20.643291    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.861338    1.478336   14.199232    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155467    3.690143   14.187713    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452184    1.476209   14.203067    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.729015    3.692335   14.176029    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.004459    4.446363   16.327402    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.701414    2.193643   16.327906    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422290    4.442012   16.254837    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144869    2.195934   16.296847    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.448228    5.929190   14.193540    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728711    8.148302   14.194344    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010201    5.908652   14.209038    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.295466    8.150450   14.186556    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.301838    6.653386   16.285015    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007940    8.844234   16.307273    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.721360    6.656856   16.314993    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011475    1.461263   14.183011    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.298446    3.696562   14.175913    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.890342    4.443193   16.278105    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291341    2.200687   16.310915    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875010    5.923249   14.190866    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158715    8.143415   14.181926    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.436147    8.874394   16.281775    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156572    6.667998   16.296676    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.865655    8.878237   16.267466    ( 0.0000,  0.0000,  0.0000)
 122 H      8.104739    1.728592   19.662861    ( 0.0000,  0.0000,  0.0000)
 123 H     15.032454    2.639930   18.601463    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627209    2.507456   20.157634    ( 0.0000,  0.0000,  0.0000)
 125 H     10.351201    4.583490   19.758414    ( 0.0000,  0.0000,  0.0000)
 126 H     11.650247    4.445065   18.539205    ( 0.0000,  0.0000,  0.0000)
 127 H      8.607835    3.914894   19.843290    ( 0.0000,  0.0000,  0.0000)
 128 H     12.292035    1.594514   20.104464    ( 0.0000,  0.0000,  0.0000)
 129 H     12.053636    3.469063   19.952268    ( 0.0000,  0.0000,  0.0000)
 130 H      8.695696    5.562386   19.825053    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068228    7.071964   18.554237    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839287    6.733698   20.056792    ( 0.0000,  0.0000,  0.0000)
 133 H     10.751599    8.980257   19.660131    ( 0.0000,  0.0000,  0.0000)
 134 H     11.919294    8.903131   18.582739    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542933    8.414846   19.670865    ( 0.0000,  0.0000,  0.0000)
 136 H      9.115993    9.340035   18.528295    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358783    5.812368   20.034297    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336276    7.511002   20.097035    ( 0.0000,  0.0000,  0.0000)
 139 O     15.195700    2.615977   19.598017    ( 0.0000,  0.0000,  0.0000)
 140 O     11.554243    4.470812   19.546767    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073439    0.379800   19.541303    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642469    2.486487   20.438388    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183783    7.004601   19.564606    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768689    8.907507   19.585544    ( 0.0000,  0.0000,  0.0000)
 145 O      9.202730    4.703290   20.073816    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831205    6.649123   20.431311    ( 0.0000,  0.0000,  0.0000)
 147 H      6.284983    2.949159   17.210793    ( 0.0000,  0.0000,  0.0000)
 148 H     13.995654    2.944976   17.205236    ( 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  23:32:33  -3.20   +inf  -544.285832    3             
iter:   2  23:33:23  -4.64  -3.14  -544.269241    3             
iter:   3  23:34:12  -4.49  -3.21  -544.260836    3             
iter:   4  23:35:01  -4.07  -3.25  -544.258621    3             
iter:   5  23:35:51  -4.93  -3.50  -544.250063    3             
iter:   6  23:36:40  -5.19  -3.72  -544.249343    2             
iter:   7  23:37:30  -5.45  -3.85  -544.249440    2             
iter:   8  23:38:19  -5.97  -3.98  -544.248908    2             
iter:   9  23:39:09  -6.11  -4.15  -544.248681    2             
iter:  10  23:39:58  -6.28  -4.24  -544.248724    2             
iter:  11  23:40:47  -6.93  -4.42  -544.248742    2             
iter:  12  23:41:37  -7.08  -4.55  -544.248793    2             
iter:  13  23:42:26  -6.74  -4.61  -544.248722    2             
iter:  14  23:43:16  -7.71  -4.84  -544.248704    2             

Converged after 14 iterations.

Dipole moment: (92.429378, -14.996556, 0.980481) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.481703
Potential:     +914.701983
External:        +0.000000
XC:            -256.846837
Entropy (-ST):   -1.012172
Local:          +21.883939
--------------------------
Free energy:   -544.754790
Extrapolated:  -544.248704

Fermi level: -1.90925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02860    0.38368
  0   593     -1.98087    0.33589
  0   594     -1.89586    0.23329
  0   595     -1.87181    0.20373

  1   592     -2.04019    0.39371
  1   593     -2.02911    0.38414
  1   594     -1.99137    0.34725
  1   595     -1.86457    0.19507


No gap

Forces in eV/Ang:
  0 Cu    0.00082   -0.00671    0.03337
  1 Cu   -0.00811    0.00168    0.05292
  2 Cu   -0.00008   -0.00630    0.03860
  3 Cu    0.00133    0.00135    0.03145
  4 Cu   -0.01449   -0.02258   -0.08770
  5 Cu   -0.00201    0.00868    0.05508
  6 Cu    0.00125   -0.01158   -0.07478
  7 Cu   -0.02355   -0.01581   -0.07769
  8 Cu   -0.00457   -0.00327    0.00517
  9 Cu    0.00074    0.00438   -0.00654
 10 Cu   -0.00593   -0.00378    0.00740
 11 Cu    0.00164    0.00052    0.03443
 12 Cu   -0.00431    0.01335   -0.00717
 13 Cu   -0.02290   -0.00944   -0.01139
 14 Cu    0.00834   -0.00810   -0.01341
 15 Cu   -0.00400    0.01106   -0.00147
 16 Cu   -0.00022    0.00622    0.04756
 17 Cu    0.00875   -0.00046    0.03696
 18 Cu    0.00607    0.00096    0.03502
 19 Cu   -0.00937   -0.00141    0.03938
 20 Cu   -0.00942   -0.03463   -0.00875
 21 Cu   -0.00323    0.01742   -0.06591
 22 Cu   -0.00722    0.02285   -0.06799
 23 Cu   -0.00789   -0.00351   -0.00873
 24 Cu    0.00536   -0.00116   -0.01084
 25 Cu    0.00070    0.00408    0.00960
 26 Cu   -0.00808   -0.00294   -0.01184
 27 Cu   -0.01282   -0.01675    0.00322
 28 Cu   -0.01059    0.02168   -0.01957
 29 Cu    0.00885   -0.01824    0.00267
 30 Cu    0.00232   -0.00270    0.05007
 31 Cu    0.00829   -0.00089    0.04476
 32 Cu    0.01572   -0.00395   -0.10528
 33 Cu    0.01318   -0.02163   -0.09095
 34 Cu   -0.00998   -0.00246    0.02954
 35 Cu   -0.00702    0.00796    0.02868
 36 Cu   -0.02373   -0.00150   -0.01326
 37 Cu    0.03767   -0.02710   -0.03658
 38 Cu   -0.00373    0.00214    0.04175
 39 Cu    0.00112    0.00887    0.05575
 40 Cu   -0.00565   -0.00439   -0.06298
 41 Cu    0.00332   -0.01175   -0.04900
 42 Cu    0.00644    0.00593   -0.01834
 43 Cu    0.00641   -0.00216   -0.01107
 44 Cu   -0.00457    0.02003   -0.01416
 45 Cu    0.00663    0.03043   -0.00082
 46 Cu   -0.00492   -0.00125    0.00430
 47 Cu   -0.02015    0.02527    0.00173
 48 H     0.00703    0.00636    0.02356
 49 H     0.00318   -0.00819    0.03314
 50 H    -0.01102   -0.00917    0.03747
 51 H    -0.01140    0.00294    0.00562
 52 H    -0.01639    0.01183    0.01631
 53 H     0.01547    0.01090    0.01175
 54 H     0.01063    0.00817    0.01579
 55 H    -0.01432   -0.03426   -0.02236
 56 H     0.00082   -0.00393   -0.00672
 57 H     0.00584   -0.00604    0.00257
 58 H    -0.00006   -0.00158   -0.00958
 59 H    -0.00960   -0.00118    0.00511
 60 H     0.00370    0.00332    0.00048
 61 H     0.00008   -0.00155   -0.02538
 62 H    -0.00491   -0.01093    0.00177
 63 H     0.00318    0.00071    0.00725
 64 H    -0.00646   -0.00416    0.00028
 65 H    -0.00415    0.00595   -0.00133
 66 O     0.01860   -0.03755    0.00992
 67 O     0.00319    0.00342   -0.00807
 68 O     0.01473   -0.00448   -0.01600
 69 O     0.04484    0.05423    0.01418
 70 O     0.01055    0.00075   -0.00930
 71 O     0.00290   -0.00274    0.02309
 72 O    -0.00250   -0.01857   -0.02430
 73 O     0.00795    0.00243    0.00002
 74 Cu    0.00218   -0.00493    0.03651
 75 Cu   -0.00862    0.00086    0.05153
 76 Cu   -0.00142   -0.00491    0.03909
 77 Cu    0.00077    0.00098    0.02945
 78 Cu   -0.02290   -0.01920   -0.07449
 79 Cu    0.00062    0.01283    0.04313
 80 Cu    0.00061   -0.02381   -0.08431
 81 Cu   -0.02144   -0.01568   -0.07447
 82 Cu   -0.00500   -0.00392    0.00476
 83 Cu    0.00149    0.00387   -0.00837
 84 Cu   -0.00495   -0.00261    0.01049
 85 Cu    0.00121    0.00071    0.03238
 86 Cu   -0.00546    0.01845   -0.00769
 87 Cu   -0.03069   -0.01398   -0.01427
 88 Cu    0.00920   -0.00948   -0.01502
 89 Cu    0.00080    0.00885   -0.00360
 90 Cu   -0.00084    0.00391    0.04818
 91 Cu    0.01022    0.00076    0.03938
 92 Cu    0.00518    0.00235    0.03696
 93 Cu   -0.00973   -0.00144    0.04420
 94 Cu   -0.00779   -0.03475    0.00034
 95 Cu    0.00351    0.01831   -0.06556
 96 Cu   -0.01232    0.02217   -0.07504
 97 Cu   -0.00847   -0.00266   -0.01005
 98 Cu    0.00587    0.00125   -0.00980
 99 Cu    0.00126    0.00354    0.01233
100 Cu   -0.00806   -0.00134   -0.01080
101 Cu   -0.01536   -0.01832    0.00171
102 Cu   -0.01139    0.02093   -0.02117
103 Cu    0.01098   -0.01913    0.00126
104 Cu    0.00064   -0.00230    0.04939
105 Cu    0.00825    0.00047    0.04383
106 Cu    0.01642   -0.00779   -0.08781
107 Cu    0.01254   -0.01278   -0.08563
108 Cu   -0.01030   -0.00127    0.02967
109 Cu   -0.00683    0.00756    0.02670
110 Cu   -0.02535   -0.00278   -0.01761
111 Cu    0.04288   -0.03144   -0.03619
112 Cu   -0.00274    0.00313    0.04027
113 Cu    0.00125    0.00611    0.05436
114 Cu   -0.00307   -0.01517   -0.06036
115 Cu    0.00853   -0.00892   -0.05483
116 Cu    0.00678    0.00364   -0.01290
117 Cu    0.00616   -0.00213   -0.01266
118 Cu   -0.00546    0.01992   -0.01407
119 Cu    0.00795    0.03482   -0.00182
120 Cu   -0.00627   -0.00027    0.00279
121 Cu   -0.01919    0.02291    0.00088
122 H     0.00485    0.01625    0.01902
123 H    -0.00899   -0.00464    0.02298
124 H    -0.00273    0.00225    0.02781
125 H    -0.01589    0.01243    0.00200
126 H    -0.01617    0.02191   -0.02953
127 H    -0.00387   -0.00710    0.01272
128 H     0.01038    0.02869    0.00694
129 H    -0.00999    0.02829   -0.00580
130 H    -0.00882    0.00232   -0.00324
131 H     0.00371   -0.00235    0.01113
132 H     0.00465    0.00035   -0.00119
133 H    -0.01451    0.00315    0.00276
134 H    -0.00118   -0.00013   -0.01780
135 H     0.00068   -0.00139    0.00099
136 H     0.00251   -0.00266    0.00941
137 H    -0.00702    0.00313   -0.00178
138 H    -0.00633    0.00963   -0.00467
139 O    -0.00036   -0.01206    0.00863
140 O     0.05134   -0.04066    0.02809
141 O     0.00928   -0.02316   -0.01987
142 O    -0.01070   -0.00086   -0.03152
143 O    -0.00411    0.01231   -0.01524
144 O     0.01813    0.00509    0.01279
145 O    -0.00458    0.00360    0.01863
146 O     0.00635   -0.01064    0.00782
147 H     0.03564   -0.02618    0.03209
148 H     0.02466   -0.02321    0.03733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.148200    1.475646   14.203561    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445688    3.688051   14.180935    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739772    1.476130   14.203252    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015080    3.693781   14.182508    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287360    4.447201   16.328355    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989237    2.195961   16.325934    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704003    4.441462   16.266414    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430743    2.194894   16.294400    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731055    5.927475   14.194357    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015642    8.147163   14.189394    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295621    5.908546   14.206438    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584714    8.152777   14.178435    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588384    6.654983   16.260805    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293073    8.849237   16.286946    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005173    6.654236   16.308572    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299518    1.466147   14.182575    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586847    3.700348   14.183168    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175098    4.443197   16.259025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579579    2.203023   16.306327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161077    5.926145   14.185853    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443811    8.142625   14.183915    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722107    8.874941   16.274636    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438606    6.664500   16.310341    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151267    8.876663   16.277539    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337268    1.773339   19.713293    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413182    2.662832   18.575091    ( 0.0000,  0.0000,  0.0000)
  50 H      6.120271    2.371252   20.099780    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053805    4.560751   19.680211    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199679    4.505664   18.579318    ( 0.0000,  0.0000,  0.0000)
  53 H      0.795988    4.010184   19.677942    ( 0.0000,  0.0000,  0.0000)
  54 H      1.410340    4.902993   18.534984    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695238    1.421981   20.051883    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617974    3.152560   20.063994    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366378    6.176653   19.664419    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566916    6.908687   18.580761    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800380    6.850135   20.002004    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055696    9.026733   19.662858    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211419    8.880430   18.581722    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791083    8.468710   19.713146    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357695    9.350596   18.545226    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889113    5.936876   20.280330    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822557    7.514254   20.294494    ( 0.0000,  0.0000,  0.0000)
  66 O      7.550738    2.583833   19.575816    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062054    4.456541   19.578493    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335333    0.401809   19.556817    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132144    2.303875   20.441439    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748656    6.930783   19.569215    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065398    8.958023   19.582253    ( 0.0000,  0.0000,  0.0000)
  72 O      1.348410    4.854063   19.544236    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358589    6.742112   20.643404    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.859804    1.478545   14.201099    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155425    3.689675   14.184944    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451355    1.475938   14.203762    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.729691    3.692121   14.179467    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.002725    4.445585   16.329124    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.699834    2.194332   16.328930    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422718    4.442341   16.251754    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142969    2.196322   16.295916    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447461    5.929807   14.191802    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728933    8.147994   14.192117    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010289    5.908739   14.210478    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.295055    8.149855   14.184463    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.301914    6.652249   16.285248    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.006705    8.844202   16.303027    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720605    6.655532   16.315372    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.010633    1.462250   14.186334    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.297328    3.696934   14.179207    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.888557    4.444546   16.274230    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291865    2.199399   16.310137    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875544    5.923726   14.188988    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158000    8.145780   14.179988    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435758    8.876089   16.281022    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155903    6.670764   16.297612    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.863611    8.880064   16.267310    ( 0.0000,  0.0000,  0.0000)
 122 H      8.107411    1.728688   19.666430    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030402    2.639400   18.606953    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627265    2.507491   20.161048    ( 0.0000,  0.0000,  0.0000)
 125 H     10.348498    4.585078   19.759161    ( 0.0000,  0.0000,  0.0000)
 126 H     11.647674    4.448326   18.536172    ( 0.0000,  0.0000,  0.0000)
 127 H      8.607867    3.913837   19.845164    ( 0.0000,  0.0000,  0.0000)
 128 H     12.293246    1.597493   20.104873    ( 0.0000,  0.0000,  0.0000)
 129 H     12.052486    3.472266   19.950745    ( 0.0000,  0.0000,  0.0000)
 130 H      8.694882    5.562609   19.824711    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068640    7.071723   18.555400    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839604    6.733943   20.056574    ( 0.0000,  0.0000,  0.0000)
 133 H     10.750546    8.980832   19.660440    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918885    8.903189   18.581157    ( 0.0000,  0.0000,  0.0000)
 135 H      8.543029    8.414338   19.670582    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116350    9.339273   18.529157    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358028    5.812706   20.034233    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335932    7.512006   20.096641    ( 0.0000,  0.0000,  0.0000)
 139 O     15.196043    2.615109   19.602499    ( 0.0000,  0.0000,  0.0000)
 140 O     11.557955    4.468021   19.549676    ( 0.0000,  0.0000,  0.0000)
 141 O      9.074553    0.377381   19.539216    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641188    2.486761   20.435522    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183352    7.005892   19.563064    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770252    8.908142   19.586473    ( 0.0000,  0.0000,  0.0000)
 145 O      9.201899    4.704101   20.075914    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831840    6.648411   20.431998    ( 0.0000,  0.0000,  0.0000)
 147 H      6.293830    2.943032   17.211042    ( 0.0000,  0.0000,  0.0000)
 148 H     14.002665    2.939263   17.206015    ( 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  23:44:40  -3.89   +inf  -544.259939    3             
iter:   2  23:45:30  -5.24  -3.37  -544.254305    3             
iter:   3  23:46:19  -4.63  -3.48  -544.250484    3             
iter:   4  23:47:09  -5.45  -3.71  -544.250482    2             
iter:   5  23:47:58  -5.80  -3.70  -544.249293    2             
iter:   6  23:48:48  -5.88  -3.98  -544.249213    2             
iter:   7  23:49:37  -5.88  -4.05  -544.249275    2             
iter:   8  23:50:27  -6.61  -4.22  -544.249100    2             
iter:   9  23:51:16  -6.45  -4.30  -544.248878    2             
iter:  10  23:52:06  -6.57  -4.47  -544.248863    2             
iter:  11  23:52:55  -7.47  -4.68  -544.248877    2             

Converged after 11 iterations.

Dipole moment: (92.420499, -15.419918, 0.982642) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.469239
Potential:     +914.704133
External:        +0.000000
XC:            -256.868657
Entropy (-ST):   -1.012420
Local:          +21.891096
--------------------------
Free energy:   -544.755087
Extrapolated:  -544.248877

Fermi level: -1.90831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02722    0.38329
  0   593     -1.98042    0.33643
  0   594     -1.89488    0.23324
  0   595     -1.87113    0.20406

  1   592     -2.03911    0.39359
  1   593     -2.02803    0.38401
  1   594     -1.99022    0.34703
  1   595     -1.86377    0.19523


No gap

Forces in eV/Ang:
  0 Cu    0.00096   -0.00689    0.03361
  1 Cu   -0.00817    0.00167    0.05390
  2 Cu   -0.00025   -0.00636    0.03864
  3 Cu    0.00126    0.00194    0.03175
  4 Cu   -0.00789   -0.02299   -0.08436
  5 Cu   -0.00446    0.01448    0.05437
  6 Cu    0.00095   -0.01174   -0.06304
  7 Cu   -0.02081   -0.01039   -0.07506
  8 Cu   -0.00274   -0.00232   -0.01444
  9 Cu   -0.00124    0.00728    0.00367
 10 Cu   -0.00084    0.00067    0.00089
 11 Cu   -0.00334    0.00123    0.00706
 12 Cu    0.00108    0.00657    0.00407
 13 Cu   -0.01558   -0.00771    0.00040
 14 Cu   -0.00903   -0.00540   -0.00306
 15 Cu    0.00407    0.01853    0.00460
 16 Cu   -0.00029    0.00590    0.04869
 17 Cu    0.00880   -0.00019    0.03670
 18 Cu    0.00582    0.00078    0.03508
 19 Cu   -0.00956   -0.00111    0.03927
 20 Cu   -0.00991   -0.03780   -0.01498
 21 Cu   -0.00068    0.01219   -0.06041
 22 Cu   -0.01027    0.01796   -0.06463
 23 Cu   -0.00809    0.00072    0.00150
 24 Cu   -0.00274   -0.00039    0.00094
 25 Cu   -0.00153    0.00158    0.00407
 26 Cu   -0.00388    0.00038    0.00072
 27 Cu   -0.01370   -0.00515   -0.00142
 28 Cu   -0.00862    0.01613   -0.00149
 29 Cu    0.00593   -0.00637   -0.00108
 30 Cu    0.00225   -0.00292    0.05015
 31 Cu    0.00841   -0.00090    0.04542
 32 Cu    0.01326    0.00214   -0.10063
 33 Cu    0.00675   -0.02338   -0.08737
 34 Cu   -0.01052   -0.00598    0.00222
 35 Cu   -0.00273    0.00722    0.00102
 36 Cu   -0.00928   -0.00299   -0.00277
 37 Cu    0.04581   -0.02737   -0.02641
 38 Cu   -0.00341    0.00191    0.04183
 39 Cu    0.00120    0.00897    0.05518
 40 Cu   -0.00535   -0.00348   -0.07031
 41 Cu    0.00238   -0.01193   -0.05590
 42 Cu    0.00668    0.00518   -0.02608
 43 Cu    0.00750    0.00143   -0.00017
 44 Cu   -0.00276    0.00669    0.00059
 45 Cu    0.00599    0.01929    0.00604
 46 Cu   -0.00600   -0.00954   -0.00688
 47 Cu   -0.01503    0.00545   -0.00330
 48 H    -0.01201    0.02883    0.01558
 49 H     0.00881   -0.01710    0.01595
 50 H     0.10779    0.02268   -0.00822
 51 H     0.05451   -0.00131   -0.00210
 52 H    -0.00425    0.01392   -0.04298
 53 H    -0.03269   -0.05930    0.00952
 54 H     0.01046    0.00439   -0.11951
 55 H     0.08458    0.14004    0.07271
 56 H     0.02823    0.03408   -0.01489
 57 H    -0.03806    0.05421   -0.00924
 58 H    -0.00133   -0.00211   -0.01952
 59 H     0.03914    0.00182   -0.01943
 60 H    -0.02979    0.00821    0.00980
 61 H    -0.01307    0.01054    0.09585
 62 H     0.02996    0.04144   -0.01392
 63 H     0.00428    0.00322   -0.07990
 64 H     0.01854    0.02929    0.01550
 65 H     0.01732   -0.01762    0.01148
 66 O    -0.00118    0.06483    0.01608
 67 O    -0.06938    0.00390    0.05480
 68 O    -0.03228   -0.05793    0.10422
 69 O    -0.27392   -0.26905   -0.04007
 70 O    -0.05907   -0.00606    0.04050
 71 O     0.06276    0.02033   -0.11778
 72 O     0.03773    0.07662    0.13204
 73 O    -0.03407   -0.01047   -0.03299
 74 Cu    0.00243   -0.00506    0.03672
 75 Cu   -0.00862    0.00080    0.05254
 76 Cu   -0.00150   -0.00493    0.03899
 77 Cu    0.00073    0.00151    0.02982
 78 Cu   -0.01646   -0.01996   -0.07170
 79 Cu   -0.00171    0.01885    0.04270
 80 Cu    0.00050   -0.02375   -0.07319
 81 Cu   -0.01892   -0.01041   -0.07164
 82 Cu   -0.00308   -0.00244   -0.01397
 83 Cu   -0.00025    0.00678    0.00135
 84 Cu    0.00013    0.00155    0.00306
 85 Cu   -0.00333    0.00128    0.00473
 86 Cu    0.00260    0.01007    0.00540
 87 Cu   -0.01993   -0.01210   -0.00513
 88 Cu   -0.00660   -0.00649    0.00714
 89 Cu    0.00547    0.01465    0.00083
 90 Cu   -0.00084    0.00355    0.04933
 91 Cu    0.01028    0.00099    0.03916
 92 Cu    0.00502    0.00204    0.03715
 93 Cu   -0.00986   -0.00103    0.04403
 94 Cu   -0.00830   -0.03770   -0.00524
 95 Cu    0.00639    0.01349   -0.06039
 96 Cu   -0.01524    0.01747   -0.07167
 97 Cu   -0.00879    0.00105    0.00028
 98 Cu   -0.00296    0.00094    0.00185
 99 Cu   -0.00181    0.00102    0.00532
100 Cu   -0.00362    0.00166    0.00063
101 Cu   -0.01266   -0.00790   -0.00454
102 Cu   -0.00928    0.01640   -0.00676
103 Cu    0.00830   -0.00649   -0.00380
104 Cu    0.00048   -0.00246    0.04950
105 Cu    0.00829    0.00047    0.04441
106 Cu    0.01405   -0.00196   -0.08316
107 Cu    0.00590   -0.01474   -0.08224
108 Cu   -0.01070   -0.00555    0.00346
109 Cu   -0.00357    0.00641   -0.00036
110 Cu   -0.01242   -0.00543   -0.00173
111 Cu    0.04458   -0.02580   -0.02112
112 Cu   -0.00246    0.00282    0.04043
113 Cu    0.00139    0.00633    0.05375
114 Cu   -0.00262   -0.01434   -0.06799
115 Cu    0.00803   -0.00849   -0.06145
116 Cu    0.00699    0.00285   -0.02098
117 Cu    0.00695    0.00153   -0.00199
118 Cu   -0.00281    0.00613    0.00179
119 Cu    0.00558    0.02231   -0.00055
120 Cu   -0.00552   -0.00648   -0.00987
121 Cu   -0.01433    0.00675   -0.00687
122 H     0.04990   -0.05130    0.01825
123 H    -0.00869   -0.01141    0.00800
124 H    -0.00852   -0.00207    0.02821
125 H    -0.00937   -0.00069    0.02780
126 H    -0.01029    0.00934    0.14040
127 H     0.01035    0.00923    0.01859
128 H    -0.03343   -0.08713   -0.03836
129 H    -0.00088    0.00593   -0.01706
130 H    -0.01356    0.01075   -0.00628
131 H    -0.00827    0.00435   -0.08188
132 H    -0.01170   -0.00403    0.00070
133 H     0.06441   -0.00561    0.00153
134 H    -0.00700   -0.00102    0.05802
135 H    -0.00586   -0.02753   -0.00539
136 H     0.00471   -0.00344   -0.08212
137 H     0.00723   -0.00531    0.00392
138 H     0.01728   -0.01916    0.01218
139 O     0.04102   -0.03853    0.04420
140 O    -0.06735    0.07450   -0.20399
141 O     0.02727    0.00620    0.09432
142 O     0.06203    0.08547    0.06230
143 O     0.06842   -0.06713    0.10524
144 O    -0.07160   -0.01684   -0.07675
145 O     0.00870   -0.01631   -0.00904
146 O    -0.02467    0.04560   -0.02160
147 H     0.01473   -0.01378    0.03620
148 H     0.00822   -0.01252    0.03697

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.148893    1.475523   14.202594    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445667    3.688278   14.182240    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740153    1.476330   14.202958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014707    3.693964   14.180642    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288169    4.447547   16.327471    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989910    2.195567   16.325277    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703844    4.441229   16.267808    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431788    2.194567   16.294780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731434    5.927268   14.195151    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015582    8.147459   14.190590    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295642    5.908532   14.205785    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584954    8.153182   14.179535    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588211    6.655539   16.260624    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293648    8.849251   16.289041    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005597    6.654859   16.308268    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299957    1.465776   14.180840    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587466    3.700169   14.181471    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176144    4.442498   16.260754    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579384    2.203498   16.306759    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160778    5.925879   14.186754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444096    8.141435   14.184871    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722291    8.874212   16.274923    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438887    6.663081   16.309742    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152310    8.875632   16.277575    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336048    1.773576   19.711297    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413546    2.663378   18.572105    ( 0.0000,  0.0000,  0.0000)
  50 H      6.120566    2.371873   20.097305    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054662    4.560642   19.679599    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200745    4.504572   18.578827    ( 0.0000,  0.0000,  0.0000)
  53 H      0.794870    4.009671   19.677503    ( 0.0000,  0.0000,  0.0000)
  54 H      1.409519    4.902606   18.533929    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695755    1.423576   20.053031    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617874    3.152803   20.064487    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366005    6.176918   19.664196    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566969    6.908796   18.581199    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800777    6.850164   20.001930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055364    9.026387   19.662709    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211503    8.880485   18.582867    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791306    8.469308   19.713225    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357496    9.350615   18.544777    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889490    5.937055   20.280249    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822742    7.513950   20.294531    ( 0.0000,  0.0000,  0.0000)
  66 O      7.549272    2.585482   19.573548    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062018    4.456242   19.578766    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334500    0.402126   19.557691    ( 0.0000,  0.0000,  0.0000)
  69 O      5.129826    2.301419   20.440821    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748135    6.930828   19.569868    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065340    8.957991   19.581277    ( 0.0000,  0.0000,  0.0000)
  72 O      1.348370    4.854647   19.545364    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358206    6.741937   20.643347    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.860584    1.478438   14.200150    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155447    3.689913   14.186353    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451777    1.476076   14.203408    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.729347    3.692230   14.177718    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.003607    4.445981   16.328248    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.700638    2.193981   16.328409    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422500    4.442174   16.253322    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.143936    2.196125   16.296390    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.447851    5.929493   14.192686    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728820    8.148151   14.193250    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010244    5.908695   14.209745    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.295264    8.150158   14.185528    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.301875    6.652827   16.285130    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.007333    8.844219   16.305187    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720989    6.656205   16.315179    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.011061    1.461748   14.184643    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.297897    3.696745   14.177531    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.889465    4.443858   16.276201    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291598    2.200054   16.310533    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875272    5.923483   14.189944    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.158363    8.144577   14.180974    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435956    8.875227   16.281405    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156243    6.669357   16.297136    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.864651    8.879135   16.267389    ( 0.0000,  0.0000,  0.0000)
 122 H      8.106052    1.728639   19.664614    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031446    2.639670   18.604160    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627236    2.507474   20.159311    ( 0.0000,  0.0000,  0.0000)
 125 H     10.349873    4.584270   19.758781    ( 0.0000,  0.0000,  0.0000)
 126 H     11.648983    4.446667   18.537715    ( 0.0000,  0.0000,  0.0000)
 127 H      8.607851    3.914374   19.844210    ( 0.0000,  0.0000,  0.0000)
 128 H     12.292630    1.595977   20.104665    ( 0.0000,  0.0000,  0.0000)
 129 H     12.053071    3.470637   19.951520    ( 0.0000,  0.0000,  0.0000)
 130 H      8.695296    5.562496   19.824885    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068430    7.071846   18.554808    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839443    6.733819   20.056685    ( 0.0000,  0.0000,  0.0000)
 133 H     10.751082    8.980539   19.660283    ( 0.0000,  0.0000,  0.0000)
 134 H     11.919093    8.903159   18.581962    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542980    8.414596   19.670726    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116168    9.339661   18.528719    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358412    5.812534   20.034266    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336107    7.511495   20.096841    ( 0.0000,  0.0000,  0.0000)
 139 O     15.195869    2.615551   19.600219    ( 0.0000,  0.0000,  0.0000)
 140 O     11.556067    4.469441   19.548196    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073986    0.378612   19.540277    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641839    2.486622   20.436980    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183571    7.005235   19.563849    ( 0.0000,  0.0000,  0.0000)
 144 O     11.769457    8.907819   19.586001    ( 0.0000,  0.0000,  0.0000)
 145 O      9.202322    4.703688   20.074847    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831517    6.648774   20.431648    ( 0.0000,  0.0000,  0.0000)
 147 H      6.289329    2.946149   17.210915    ( 0.0000,  0.0000,  0.0000)
 148 H     13.999098    2.942169   17.205619    ( 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  23:54:21  -4.56   +inf  -544.252162    3             
iter:   2  23:55:10  -5.80  -3.69  -544.251315    3             
iter:   3  23:55:59  -5.92  -3.77  -544.251351    3             
iter:   4  23:56:49  -5.69  -3.81  -544.250895    3             
iter:   5  23:57:38  -6.15  -4.06  -544.250481    3             
iter:   6  23:58:28  -6.53  -4.25  -544.250448    2             
iter:   7  23:59:17  -6.62  -4.34  -544.250493    2             
iter:   8  00:00:07  -7.25  -4.54  -544.250485    2             
iter:   9  00:00:56  -7.19  -4.67  -544.250452    2             
iter:  10  00:01:46  -7.92  -4.89  -544.250451    2             

Converged after 10 iterations.

Dipole moment: (92.423215, -15.204008, 0.981149) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.394800
Potential:     +914.629759
External:        +0.000000
XC:            -256.866047
Entropy (-ST):   -1.012260
Local:          +21.886768
--------------------------
Free energy:   -544.756581
Extrapolated:  -544.250451

Fermi level: -1.90874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02789    0.38351
  0   593     -1.98055    0.33610
  0   594     -1.89534    0.23328
  0   595     -1.87137    0.20383

  1   592     -2.03963    0.39367
  1   593     -2.02854    0.38409
  1   594     -1.99076    0.34714
  1   595     -1.86414    0.19517


No gap

Forces in eV/Ang:
  0 Cu    0.00128   -0.00655    0.03391
  1 Cu   -0.00789    0.00194    0.05347
  2 Cu   -0.00051   -0.00612    0.03878
  3 Cu    0.00131    0.00199    0.03193
  4 Cu   -0.01231   -0.02219   -0.08659
  5 Cu   -0.00297    0.01098    0.05523
  6 Cu    0.00097   -0.01157   -0.07063
  7 Cu   -0.02281   -0.01431   -0.07667
  8 Cu   -0.00488   -0.00327   -0.00137
  9 Cu   -0.00009    0.00608   -0.00316
 10 Cu   -0.00364   -0.00205    0.00581
 11 Cu   -0.00034    0.00068    0.02546
 12 Cu   -0.00087    0.01183   -0.00252
 13 Cu   -0.01869   -0.01180   -0.00847
 14 Cu    0.00496   -0.00542   -0.00917
 15 Cu   -0.00097    0.01049    0.00075
 16 Cu   -0.00022    0.00558    0.04807
 17 Cu    0.00844   -0.00049    0.03720
 18 Cu    0.00622    0.00041    0.03576
 19 Cu   -0.00917   -0.00142    0.03992
 20 Cu   -0.00971   -0.03595   -0.01154
 21 Cu   -0.00314    0.01555   -0.06379
 22 Cu   -0.00770    0.02132   -0.06686
 23 Cu   -0.00874   -0.00145   -0.00473
 24 Cu    0.00063   -0.00051   -0.00664
 25 Cu   -0.00089    0.00209    0.00833
 26 Cu   -0.00547   -0.00057   -0.00752
 27 Cu   -0.01317   -0.01373    0.00423
 28 Cu   -0.01153    0.02273   -0.00985
 29 Cu    0.00649   -0.01367    0.00232
 30 Cu    0.00228   -0.00240    0.05045
 31 Cu    0.00805   -0.00056    0.04500
 32 Cu    0.01495   -0.00217   -0.10330
 33 Cu    0.01127   -0.02163   -0.08968
 34 Cu   -0.00999   -0.00292    0.02189
 35 Cu   -0.00620    0.00667    0.02036
 36 Cu   -0.02118   -0.00354   -0.00632
 37 Cu    0.03916   -0.02749   -0.03009
 38 Cu   -0.00384    0.00165    0.04241
 39 Cu    0.00116    0.00871    0.05609
 40 Cu   -0.00503   -0.00443   -0.06529
 41 Cu    0.00244   -0.01198   -0.05107
 42 Cu    0.00651    0.00585   -0.02118
 43 Cu    0.00787   -0.00012   -0.00802
 44 Cu   -0.00412    0.01421   -0.00881
 45 Cu    0.00597    0.02581    0.00077
 46 Cu   -0.00210   -0.00098   -0.00107
 47 Cu   -0.01618    0.01946    0.00122
 48 H    -0.00397    0.01792    0.01678
 49 H     0.00723   -0.01257    0.02079
 50 H     0.04415    0.01003    0.01356
 51 H     0.02107    0.00106   -0.00021
 52 H    -0.00883    0.01123   -0.01233
 53 H    -0.00993   -0.02379    0.00778
 54 H     0.00799    0.00401   -0.05003
 55 H     0.03605    0.05158    0.02666
 56 H     0.01942    0.01741   -0.00993
 57 H    -0.01630    0.02370   -0.00478
 58 H     0.00050   -0.00114   -0.01433
 59 H     0.01471    0.00034   -0.00618
 60 H    -0.01284    0.00482    0.00517
 61 H    -0.00683    0.00402    0.03482
 62 H     0.01204    0.01509   -0.00696
 63 H     0.00327    0.00173   -0.03524
 64 H     0.00673    0.01131    0.00730
 65 H     0.00641   -0.00562    0.00545
 66 O     0.00627    0.01172    0.01977
 67 O    -0.01569    0.00253    0.01244
 68 O    -0.00544   -0.02749    0.03549
 69 O    -0.08857   -0.09111   -0.00707
 70 O    -0.01840   -0.00112    0.01627
 71 O     0.02209    0.00587   -0.03652
 72 O     0.01525    0.02071    0.04275
 73 O    -0.00980   -0.00309   -0.01229
 74 Cu    0.00261   -0.00475    0.03712
 75 Cu   -0.00834    0.00105    0.05218
 76 Cu   -0.00182   -0.00467    0.03926
 77 Cu    0.00072    0.00151    0.03017
 78 Cu   -0.02091   -0.01916   -0.07381
 79 Cu   -0.00047    0.01523    0.04332
 80 Cu    0.00047   -0.02370   -0.08047
 81 Cu   -0.02088   -0.01430   -0.07345
 82 Cu   -0.00557   -0.00355   -0.00204
 83 Cu    0.00048    0.00555   -0.00509
 84 Cu   -0.00263   -0.00083    0.00789
 85 Cu   -0.00028    0.00079    0.02358
 86 Cu   -0.00479    0.01561   -0.00243
 87 Cu   -0.02610   -0.01400   -0.00918
 88 Cu    0.00501   -0.00562   -0.00648
 89 Cu    0.00258    0.01128   -0.00025
 90 Cu   -0.00073    0.00329    0.04863
 91 Cu    0.01004    0.00076    0.03966
 92 Cu    0.00534    0.00175    0.03774
 93 Cu   -0.00946   -0.00136    0.04473
 94 Cu   -0.00795   -0.03591   -0.00214
 95 Cu    0.00389    0.01666   -0.06370
 96 Cu   -0.01247    0.02083   -0.07387
 97 Cu   -0.00941   -0.00075   -0.00576
 98 Cu    0.00121    0.00149   -0.00615
 99 Cu   -0.00040    0.00158    0.01044
100 Cu   -0.00517    0.00098   -0.00687
101 Cu   -0.01618   -0.01442    0.00004
102 Cu   -0.01161    0.02356   -0.01304
103 Cu    0.00595   -0.01689    0.00114
104 Cu    0.00063   -0.00199    0.04975
105 Cu    0.00805    0.00080    0.04386
106 Cu    0.01561   -0.00622   -0.08584
107 Cu    0.01036   -0.01309   -0.08455
108 Cu   -0.01000   -0.00212    0.02240
109 Cu   -0.00610    0.00622    0.01840
110 Cu   -0.02241   -0.00307   -0.00942
111 Cu    0.04187   -0.03102   -0.02986
112 Cu   -0.00300    0.00257    0.04098
113 Cu    0.00127    0.00606    0.05473
114 Cu   -0.00247   -0.01502   -0.06298
115 Cu    0.00780   -0.00863   -0.05699
116 Cu    0.00676    0.00350   -0.01600
117 Cu    0.00745   -0.00011   -0.00930
118 Cu   -0.00494    0.01386   -0.00871
119 Cu    0.00616    0.02835   -0.00144
120 Cu   -0.00407   -0.00246   -0.00012
121 Cu   -0.01671    0.01598    0.00241
122 H     0.02446   -0.01663    0.01492
123 H    -0.00668   -0.00671    0.01216
124 H    -0.00524   -0.00093    0.02519
125 H    -0.01166    0.00415    0.01708
126 H    -0.00940    0.01171    0.05521
127 H     0.00291    0.00145    0.01406
128 H    -0.01095   -0.02932   -0.01493
129 H    -0.00802    0.02021   -0.01289
130 H    -0.01069    0.00651   -0.00439
131 H    -0.00194    0.00084   -0.03391
132 H    -0.00457   -0.00257   -0.00023
133 H     0.02505   -0.00077    0.00265
134 H    -0.00309    0.00040    0.02034
135 H    -0.00306   -0.01440   -0.00339
136 H     0.00211   -0.00289   -0.03544
137 H     0.00172   -0.00290    0.00181
138 H     0.00565   -0.00385    0.00420
139 O     0.01786   -0.02156    0.03831
140 O     0.00245    0.00740   -0.06762
141 O     0.01522   -0.00941    0.02847
142 O     0.01718    0.03174    0.00871
143 O     0.02573   -0.02144    0.03570
144 O    -0.02260   -0.00381   -0.02483
145 O    -0.00241   -0.00074    0.00858
146 O    -0.00756    0.01496   -0.00294
147 H     0.02480   -0.01925    0.03301
148 H     0.01550   -0.01718    0.03596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146073    1.475622   14.205641    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445721    3.688130   14.177585    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738547    1.475483   14.204503    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015904    3.693420   14.189299    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285401    4.447532   16.330257    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985848    2.195713   16.326698    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704795    4.441512   16.262240    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428214    2.196696   16.293600    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729299    5.927841   14.192065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015798    8.146426   14.185963    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295467    5.908759   14.208788    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583632    8.151793   14.175142    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587487    6.652351   16.261670    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290569    8.851421   16.281127    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004788    6.651477   16.309508    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297501    1.466724   14.188718    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584787    3.701414   14.189068    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170609    4.444482   16.254401    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583901    2.199202   16.302427    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162566    5.926784   14.182971    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442739    8.146764   14.180847    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722261    8.879151   16.274055    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437769    6.667750   16.311592    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147257    8.880948   16.277571    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340088    1.773983   19.719636    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413029    2.660252   18.583445    ( 0.0000,  0.0000,  0.0000)
  50 H      6.124347    2.370991   20.106756    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054213    4.561095   19.681543    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196435    4.509374   18.578410    ( 0.0000,  0.0000,  0.0000)
  53 H      0.797296    4.008540   19.679719    ( 0.0000,  0.0000,  0.0000)
  54 H      1.413025    4.904238   18.532009    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698116    1.424296   20.052369    ( 0.0000,  0.0000,  0.0000)
  56 H      4.620277    3.154016   20.061765    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365449    6.178634   19.664409    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566906    6.908328   18.578546    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801144    6.850112   20.001469    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055126    9.028039   19.663783    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210455    8.880776   18.583339    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791939    8.469073   19.712184    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358479    9.350730   18.542576    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889014    5.937714   20.281304    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822878    7.514269   20.295025    ( 0.0000,  0.0000,  0.0000)
  66 O      7.554280    2.582320   19.583917    ( 0.0000,  0.0000,  0.0000)
  67 O      4.060290    4.457473   19.579939    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336607    0.398045   19.558561    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127697    2.298901   20.441915    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747725    6.930504   19.569210    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067840    8.958781   19.580040    ( 0.0000,  0.0000,  0.0000)
  72 O      1.350316    4.855316   19.546294    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358329    6.742203   20.642206    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857401    1.478458   14.203070    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155412    3.689675   14.181160    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450134    1.475556   14.205344    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.730453    3.691945   14.185797    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.000172    4.446153   16.331025    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695412    2.193791   16.329326    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423646    4.442231   16.247488    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.140960    2.197930   16.294813    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445612    5.930493   14.189197    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729272    8.147776   14.188878    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010339    5.908973   14.213217    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.294079    8.149264   14.181316    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.300401    6.649511   16.285513    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004076    8.846475   16.296724    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720228    6.652311   16.315933    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008644    1.463210   14.192426    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.295399    3.697977   14.184863    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.884275    4.445870   16.268734    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296592    2.194817   16.306348    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876923    5.924309   14.185855    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.156662    8.149912   14.176858    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435885    8.880840   16.279985    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154726    6.673814   16.298692    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.859540    8.883757   16.267380    ( 0.0000,  0.0000,  0.0000)
 122 H      8.113643    1.726187   19.672150    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027273    2.638042   18.614280    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626820    2.507392   20.167582    ( 0.0000,  0.0000,  0.0000)
 125 H     10.344155    4.587278   19.761887    ( 0.0000,  0.0000,  0.0000)
 126 H     11.643767    4.453265   18.538596    ( 0.0000,  0.0000,  0.0000)
 127 H      8.608316    3.912807   19.848809    ( 0.0000,  0.0000,  0.0000)
 128 H     12.293365    1.597454   20.103618    ( 0.0000,  0.0000,  0.0000)
 129 H     12.050347    3.478019   19.947532    ( 0.0000,  0.0000,  0.0000)
 130 H      8.692916    5.563437   19.823906    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068896    7.071545   18.553064    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839437    6.733935   20.056301    ( 0.0000,  0.0000,  0.0000)
 133 H     10.752334    8.981388   19.661078    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918055    8.903302   18.581871    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542768    8.412091   19.669873    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116971    9.338060   18.526339    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357390    5.812734   20.034356    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336227    7.512653   20.096696    ( 0.0000,  0.0000,  0.0000)
 139 O     15.197919    2.612617   19.612322    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562027    4.465949   19.545838    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077573    0.373757   19.539895    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641648    2.490691   20.433450    ( 0.0000,  0.0000,  0.0000)
 143 O     15.185622    7.005035   19.565157    ( 0.0000,  0.0000,  0.0000)
 144 O     11.769283    8.908438   19.584511    ( 0.0000,  0.0000,  0.0000)
 145 O      9.200539    4.705117   20.079125    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831693    6.649401   20.432413    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306785    2.933849   17.214579    ( 0.0000,  0.0000,  0.0000)
 148 H     14.012518    2.930773   17.210454    ( 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  00:03:11  -3.33   +inf  -544.287047    3             
iter:   2  00:04:00  -4.52  -3.07  -544.266496    3             
iter:   3  00:04:50  -4.81  -3.18  -544.258755    3             
iter:   4  00:05:39  -4.56  -3.24  -544.252634    3             
iter:   5  00:06:28  -5.12  -3.52  -544.251238    3             
iter:   6  00:07:18  -5.48  -3.68  -544.250939    2             
iter:   7  00:08:07  -5.65  -3.79  -544.250673    2             
iter:   8  00:08:57  -5.89  -3.98  -544.250457    2             
iter:   9  00:09:46  -5.74  -4.10  -544.250060    2             
iter:  10  00:10:35  -6.52  -4.28  -544.250110    2             
iter:  11  00:11:25  -6.83  -4.42  -544.250064    2             
iter:  12  00:12:14  -6.94  -4.47  -544.250138    2             
iter:  13  00:13:04  -7.38  -4.56  -544.250098    2             
iter:  14  00:13:53  -8.12  -4.81  -544.250094    1             

Converged after 14 iterations.

Dipole moment: (92.375408, -16.585431, 0.980425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.468005
Potential:     +914.690766
External:        +0.000000
XC:            -256.861830
Entropy (-ST):   -1.012950
Local:          +21.895449
--------------------------
Free energy:   -544.756569
Extrapolated:  -544.250094

Fermi level: -1.90947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02748    0.38248
  0   593     -1.98222    0.33712
  0   594     -1.89618    0.23341
  0   595     -1.87299    0.20490

  1   592     -2.03996    0.39333
  1   593     -2.02905    0.38389
  1   594     -1.99094    0.34655
  1   595     -1.86510    0.19542


No gap

Forces in eV/Ang:
  0 Cu    0.00120   -0.00704    0.03321
  1 Cu   -0.00827    0.00235    0.05218
  2 Cu    0.00002   -0.00645    0.03817
  3 Cu    0.00164    0.00315    0.03033
  4 Cu   -0.00046   -0.02127   -0.07801
  5 Cu   -0.00615    0.02028    0.05146
  6 Cu   -0.00013   -0.01066   -0.04403
  7 Cu   -0.01838   -0.00650   -0.07065
  8 Cu    0.00347    0.00422   -0.03952
  9 Cu   -0.00719    0.00557    0.01797
 10 Cu    0.00094    0.01150   -0.01069
 11 Cu   -0.00978    0.00358   -0.03440
 12 Cu    0.00856   -0.02906    0.02701
 13 Cu    0.02276    0.01019    0.02185
 14 Cu   -0.03185    0.00225    0.01573
 15 Cu    0.02034    0.02005    0.00453
 16 Cu   -0.00056    0.00555    0.04725
 17 Cu    0.00848   -0.00049    0.03662
 18 Cu    0.00552    0.00057    0.03419
 19 Cu   -0.00958   -0.00133    0.03922
 20 Cu   -0.01084   -0.04362   -0.02261
 21 Cu    0.00084    0.00773   -0.05061
 22 Cu   -0.01262    0.01465   -0.05843
 23 Cu   -0.00099    0.00771    0.01267
 24 Cu   -0.01378   -0.00310    0.01923
 25 Cu   -0.00443   -0.00092   -0.00927
 26 Cu    0.00140    0.00130    0.02001
 27 Cu   -0.01285    0.02061   -0.00711
 28 Cu   -0.00619   -0.00865    0.01644
 29 Cu   -0.00111    0.01776   -0.00767
 30 Cu    0.00185   -0.00327    0.04899
 31 Cu    0.00812   -0.00010    0.04316
 32 Cu    0.00845    0.00647   -0.09455
 33 Cu    0.00011   -0.02217   -0.08133
 34 Cu   -0.00690   -0.00679   -0.04059
 35 Cu    0.00294    0.00285   -0.03966
 36 Cu    0.01994   -0.00092    0.01713
 37 Cu    0.00836    0.00169    0.01175
 38 Cu   -0.00268    0.00171    0.04095
 39 Cu    0.00173    0.00812    0.05592
 40 Cu   -0.00463   -0.00426   -0.08018
 41 Cu    0.00056   -0.01305   -0.06459
 42 Cu    0.00712    0.00588   -0.03882
 43 Cu   -0.00057    0.00739    0.01415
 44 Cu   -0.00106   -0.01387    0.02384
 45 Cu   -0.00652   -0.00859   -0.00376
 46 Cu   -0.00424   -0.01192   -0.02191
 47 Cu    0.00527   -0.03063   -0.00298
 48 H     0.02435   -0.03420    0.02049
 49 H     0.00851   -0.01739    0.00955
 50 H    -0.03350   -0.01525    0.03707
 51 H    -0.03458    0.00228    0.01656
 52 H    -0.00610    0.00599    0.03491
 53 H     0.01544    0.01674   -0.00711
 54 H    -0.00864   -0.01018    0.06014
 55 H    -0.00505   -0.02345   -0.01523
 56 H     0.01438   -0.02653    0.00973
 57 H     0.03876   -0.04969    0.00772
 58 H     0.00661   -0.00052    0.04683
 59 H    -0.00885   -0.00211   -0.00447
 60 H     0.07763   -0.00806   -0.00296
 61 H     0.00730   -0.00234   -0.03159
 62 H    -0.03258   -0.06969    0.00755
 63 H    -0.00095   -0.00761    0.07564
 64 H    -0.01022   -0.01163   -0.00553
 65 H    -0.00552    0.01126   -0.00682
 66 O     0.02655    0.01074   -0.00173
 67 O     0.06657   -0.01814   -0.05742
 68 O     0.05453    0.09339   -0.09721
 69 O     0.03692    0.08386   -0.02498
 70 O    -0.00477   -0.01069   -0.05370
 71 O    -0.10659    0.00481    0.04078
 72 O    -0.00910   -0.01695   -0.06420
 73 O     0.02225    0.00648    0.01801
 74 Cu    0.00262   -0.00528    0.03645
 75 Cu   -0.00867    0.00148    0.05084
 76 Cu   -0.00132   -0.00511    0.03854
 77 Cu    0.00102    0.00271    0.02839
 78 Cu   -0.00913   -0.01873   -0.06632
 79 Cu   -0.00314    0.02500    0.04008
 80 Cu   -0.00066   -0.02234   -0.05486
 81 Cu   -0.01688   -0.00630   -0.06683
 82 Cu    0.00380    0.00371   -0.03886
 83 Cu   -0.00562    0.00513    0.01547
 84 Cu    0.00125    0.01079   -0.01475
 85 Cu   -0.00834    0.00334   -0.03541
 86 Cu    0.00874   -0.03366    0.02700
 87 Cu    0.02656    0.01193    0.02238
 88 Cu   -0.03448    0.00299    0.01450
 89 Cu    0.01497    0.02118    0.00568
 90 Cu   -0.00123    0.00324    0.04794
 91 Cu    0.00985    0.00070    0.03911
 92 Cu    0.00473    0.00198    0.03604
 93 Cu   -0.00995   -0.00130    0.04401
 94 Cu   -0.00924   -0.04347   -0.01152
 95 Cu    0.00823    0.00964   -0.05094
 96 Cu   -0.01759    0.01452   -0.06486
 97 Cu   -0.00102    0.00751    0.01258
 98 Cu   -0.01506   -0.00402    0.01655
 99 Cu   -0.00568   -0.00094   -0.01165
100 Cu    0.00188    0.00161    0.01835
101 Cu   -0.00948    0.02201   -0.00467
102 Cu   -0.00644   -0.00840    0.01350
103 Cu   -0.00369    0.01951   -0.00775
104 Cu    0.00006   -0.00283    0.04839
105 Cu    0.00805    0.00121    0.04206
106 Cu    0.00928    0.00243   -0.07672
107 Cu   -0.00106   -0.01366   -0.07666
108 Cu   -0.00640   -0.00766   -0.03845
109 Cu    0.00229    0.00194   -0.03799
110 Cu    0.01656   -0.00443    0.01593
111 Cu   -0.00560    0.01143    0.01801
112 Cu   -0.00180    0.00272    0.03948
113 Cu    0.00179    0.00548    0.05457
114 Cu   -0.00174   -0.01505   -0.07877
115 Cu    0.00650   -0.00891   -0.06987
116 Cu    0.00747    0.00370   -0.03471
117 Cu   -0.00149    0.00834    0.01169
118 Cu    0.00023   -0.01379    0.02381
119 Cu   -0.00724   -0.01238   -0.00463
120 Cu   -0.00050   -0.01053   -0.02161
121 Cu    0.00394   -0.02599   -0.00465
122 H     0.01633   -0.01817    0.01481
123 H     0.01762   -0.01856    0.12308
124 H     0.06853    0.00702    0.00205
125 H    -0.01794   -0.00915    0.03167
126 H     0.03585   -0.02067   -0.08476
127 H     0.01232    0.00804    0.01724
128 H     0.01506    0.02838    0.00564
129 H     0.03999   -0.02908   -0.03852
130 H    -0.00597    0.00266   -0.00026
131 H     0.01327   -0.00731    0.06851
132 H    -0.00447   -0.00465    0.00667
133 H    -0.01734   -0.00419   -0.00176
134 H     0.00077    0.00084   -0.02383
135 H     0.00359   -0.01935   -0.00589
136 H     0.00151   -0.01273    0.03041
137 H     0.03174    0.02076    0.01495
138 H     0.01521   -0.01512    0.00995
139 O    -0.00822    0.04550   -0.12782
140 O    -0.24128    0.20905    0.06743
141 O    -0.00267    0.02847   -0.03377
142 O    -0.09238   -0.09811    0.07381
143 O    -0.07590    0.06233   -0.09280
144 O     0.03039   -0.01526    0.03051
145 O     0.05198    0.00305   -0.02741
146 O    -0.03895    0.00261   -0.03776
147 H    -0.01125    0.00204    0.01616
148 H    -0.01190    0.00033    0.00988

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.147483    1.475572   14.204117    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445694    3.688204   14.179914    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739350    1.475906   14.203730    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015305    3.693692   14.184969    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286785    4.447539   16.328864    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987880    2.195640   16.325987    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704319    4.441371   16.265025    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430002    2.195631   16.294190    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730367    5.927554   14.193608    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015690    8.146942   14.188277    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295555    5.908645   14.207286    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584293    8.152488   14.177340    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587849    6.653945   16.261147    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292109    8.850335   16.285086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005192    6.653168   16.308888    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298729    1.466250   14.184778    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586127    3.700791   14.185268    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173378    4.443490   16.257579    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581642    2.201351   16.304594    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161671    5.926331   14.184863    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443418    8.144098   14.182860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722276    8.876680   16.274490    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438328    6.665414   16.310666    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149784    8.878289   16.277573    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338067    1.773780   19.715465    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413288    2.661816   18.577773    ( 0.0000,  0.0000,  0.0000)
  50 H      6.122456    2.371432   20.102029    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054438    4.560869   19.680570    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198591    4.506972   18.578618    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796083    4.009106   19.678611    ( 0.0000,  0.0000,  0.0000)
  54 H      1.411271    4.903422   18.532970    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696935    1.423936   20.052700    ( 0.0000,  0.0000,  0.0000)
  56 H      4.619075    3.153409   20.063127    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365727    6.177776   19.664302    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566938    6.908562   18.579873    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800960    6.850138   20.001700    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055245    9.027212   19.663246    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210979    8.880630   18.583103    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791623    8.469191   19.712705    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357987    9.350673   18.543677    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889252    5.937384   20.280776    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822810    7.514110   20.294778    ( 0.0000,  0.0000,  0.0000)
  66 O      7.551775    2.583902   19.578730    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061154    4.456857   19.579352    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335553    0.400086   19.558126    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128762    2.300160   20.441368    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747930    6.930666   19.569539    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066590    8.958386   19.580658    ( 0.0000,  0.0000,  0.0000)
  72 O      1.349343    4.854981   19.545829    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358268    6.742070   20.642777    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.858993    1.478448   14.201609    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155429    3.689794   14.183757    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450956    1.475816   14.204376    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.729900    3.692088   14.181756    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.001890    4.446067   16.329636    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.698026    2.193886   16.328867    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423073    4.442202   16.250406    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142448    2.197027   16.295602    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446732    5.929993   14.190942    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.729046    8.147964   14.191064    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010291    5.908834   14.211480    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.294672    8.149711   14.183423    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.301139    6.651170   16.285321    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.005705    8.845347   16.300957    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720608    6.654259   16.315556    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009853    1.462479   14.188533    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.296648    3.697361   14.181196    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.886871    4.444864   16.272469    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294094    2.197437   16.308442    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876097    5.923896   14.187900    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.157513    8.147243   14.178916    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435921    8.878033   16.280695    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155485    6.671585   16.297914    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.862096    8.881445   16.267385    ( 0.0000,  0.0000,  0.0000)
 122 H      8.109846    1.727414   19.668381    ( 0.0000,  0.0000,  0.0000)
 123 H     15.029360    2.638856   18.609218    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627028    2.507433   20.163445    ( 0.0000,  0.0000,  0.0000)
 125 H     10.347015    4.585774   19.760334    ( 0.0000,  0.0000,  0.0000)
 126 H     11.646376    4.449965   18.538156    ( 0.0000,  0.0000,  0.0000)
 127 H      8.608083    3.913591   19.846509    ( 0.0000,  0.0000,  0.0000)
 128 H     12.292997    1.596715   20.104142    ( 0.0000,  0.0000,  0.0000)
 129 H     12.051709    3.474327   19.949526    ( 0.0000,  0.0000,  0.0000)
 130 H      8.694107    5.562966   19.824396    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068663    7.071695   18.553937    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839440    6.733877   20.056493    ( 0.0000,  0.0000,  0.0000)
 133 H     10.751707    8.980964   19.660680    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918574    8.903231   18.581916    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542874    8.413344   19.670300    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116570    9.338861   18.527529    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357901    5.812634   20.034311    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336167    7.512074   20.096769    ( 0.0000,  0.0000,  0.0000)
 139 O     15.196893    2.614084   19.606268    ( 0.0000,  0.0000,  0.0000)
 140 O     11.559046    4.467695   19.547017    ( 0.0000,  0.0000,  0.0000)
 141 O      9.075779    0.376185   19.540086    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641744    2.488656   20.435216    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184596    7.005135   19.564503    ( 0.0000,  0.0000,  0.0000)
 144 O     11.769370    8.908128   19.585256    ( 0.0000,  0.0000,  0.0000)
 145 O      9.201431    4.704402   20.076985    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831605    6.649087   20.432030    ( 0.0000,  0.0000,  0.0000)
 147 H      6.298054    2.940001   17.212746    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005806    2.936473   17.208035    ( 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  00:15:18  -3.93   +inf  -544.261193    3             
iter:   2  00:16:07  -5.21  -3.40  -544.256276    3             
iter:   3  00:16:57  -5.33  -3.50  -544.255189    3             
iter:   4  00:17:46  -5.13  -3.56  -544.253972    3             
iter:   5  00:18:36  -5.82  -3.82  -544.253328    2             
iter:   6  00:19:25  -6.03  -3.99  -544.253044    2             
iter:   7  00:20:15  -6.26  -4.12  -544.253058    2             
iter:   8  00:21:04  -6.52  -4.28  -544.253137    2             
iter:   9  00:21:54  -6.30  -4.40  -544.253121    2             
iter:  10  00:22:43  -7.30  -4.63  -544.253081    2             
iter:  11  00:23:33  -7.28  -4.74  -544.253019    2             
iter:  12  00:24:22  -7.60  -4.82  -544.252989    2             

Converged after 12 iterations.

Dipole moment: (92.400969, -15.896075, 0.982602) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.245603
Potential:     +914.492760
External:        +0.000000
XC:            -256.881761
Entropy (-ST):   -1.012686
Local:          +21.887958
--------------------------
Free energy:   -544.759331
Extrapolated:  -544.252989

Fermi level: -1.90895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02754    0.38301
  0   593     -1.98123    0.33661
  0   594     -1.89564    0.23338
  0   595     -1.87209    0.20443

  1   592     -2.03960    0.39347
  1   593     -2.02861    0.38396
  1   594     -1.99071    0.34687
  1   595     -1.86449    0.19533


No gap

Forces in eV/Ang:
  0 Cu    0.00144   -0.00605    0.03169
  1 Cu   -0.00779    0.00248    0.05266
  2 Cu   -0.00035   -0.00558    0.03667
  3 Cu    0.00161    0.00258    0.03016
  4 Cu   -0.00583   -0.02151   -0.08415
  5 Cu   -0.00435    0.01646    0.05276
  6 Cu    0.00010   -0.01090   -0.05939
  7 Cu   -0.02072   -0.00968   -0.07513
  8 Cu   -0.00119    0.00017   -0.02174
  9 Cu   -0.00317    0.00760    0.00493
 10 Cu   -0.00022    0.00447   -0.00471
 11 Cu   -0.00533    0.00283   -0.00526
 12 Cu    0.00442   -0.00563    0.00879
 13 Cu    0.00115   -0.00109    0.00455
 14 Cu   -0.01303   -0.00046    0.00284
 15 Cu    0.00862    0.01668    0.00367
 16 Cu   -0.00053    0.00479    0.04748
 17 Cu    0.00807   -0.00084    0.03514
 18 Cu    0.00639   -0.00017    0.03399
 19 Cu   -0.00912   -0.00178    0.03812
 20 Cu   -0.01068   -0.04025   -0.01738
 21 Cu   -0.00098    0.01092   -0.05846
 22 Cu   -0.01078    0.01721   -0.06404
 23 Cu   -0.00557    0.00362    0.00295
 24 Cu   -0.00729   -0.00243    0.00467
 25 Cu   -0.00321    0.00071   -0.00156
 26 Cu   -0.00217   -0.00003    0.00513
 27 Cu   -0.01142    0.00251   -0.00299
 28 Cu   -0.00748    0.00718    0.00130
 29 Cu    0.00170   -0.00045   -0.00437
 30 Cu    0.00199   -0.00196    0.04837
 31 Cu    0.00767   -0.00005    0.04392
 32 Cu    0.01130    0.00285   -0.10097
 33 Cu    0.00545   -0.02164   -0.08766
 34 Cu   -0.00872   -0.00494   -0.01082
 35 Cu   -0.00202    0.00505   -0.01104
 36 Cu   -0.00198   -0.00084    0.00510
 37 Cu    0.02185   -0.01212   -0.00900
 38 Cu   -0.00362    0.00100    0.04054
 39 Cu    0.00157    0.00821    0.05400
 40 Cu   -0.00487   -0.00449   -0.07278
 41 Cu    0.00179   -0.01262   -0.05756
 42 Cu    0.00714    0.00534   -0.03004
 43 Cu    0.00476    0.00433    0.00187
 44 Cu   -0.00196   -0.00163    0.00568
 45 Cu   -0.00124    0.00729   -0.00291
 46 Cu   -0.00494   -0.00767   -0.01298
 47 Cu   -0.00605   -0.00659   -0.00216
 48 H     0.00824   -0.00784    0.01779
 49 H     0.00772   -0.01312    0.01258
 50 H     0.00525   -0.00403    0.02370
 51 H    -0.00706    0.00211    0.00832
 52 H    -0.00671    0.00825    0.01075
 53 H     0.00295   -0.00280    0.00155
 54 H     0.00005   -0.00243    0.00514
 55 H     0.01520    0.01471    0.00634
 56 H     0.01400   -0.00550    0.00118
 57 H     0.01143   -0.01249    0.00239
 58 H     0.00312   -0.00100    0.01641
 59 H     0.00304   -0.00107   -0.00505
 60 H     0.03191   -0.00195    0.00100
 61 H     0.00098    0.00099    0.00187
 62 H    -0.00972   -0.02722    0.00146
 63 H     0.00111   -0.00340    0.02002
 64 H    -0.00204   -0.00007    0.00056
 65 H     0.00041    0.00259   -0.00099
 66 O     0.01173    0.02020    0.00591
 67 O     0.01924   -0.00366   -0.01701
 68 O     0.02363    0.02733   -0.02026
 69 O    -0.03001   -0.01617   -0.01298
 70 O    -0.01251   -0.00714   -0.01267
 71 O    -0.03647    0.00835   -0.00133
 72 O     0.01001    0.00444    0.00086
 73 O     0.00297    0.00088    0.00141
 74 Cu    0.00283   -0.00430    0.03483
 75 Cu   -0.00824    0.00155    0.05130
 76 Cu   -0.00164   -0.00416    0.03699
 77 Cu    0.00099    0.00208    0.02819
 78 Cu   -0.01444   -0.01864   -0.07189
 79 Cu   -0.00161    0.02092    0.04089
 80 Cu   -0.00028   -0.02275   -0.06963
 81 Cu   -0.01887   -0.00965   -0.07183
 82 Cu   -0.00134   -0.00022   -0.02113
 83 Cu   -0.00213    0.00721    0.00362
 84 Cu    0.00051    0.00477   -0.00465
 85 Cu   -0.00453    0.00275   -0.00661
 86 Cu    0.00544   -0.00518    0.00931
 87 Cu    0.00066   -0.00302    0.00288
 88 Cu   -0.01366    0.00038    0.00226
 89 Cu    0.00779    0.01521   -0.00058
 90 Cu   -0.00110    0.00255    0.04816
 91 Cu    0.00953    0.00037    0.03775
 92 Cu    0.00551    0.00123    0.03581
 93 Cu   -0.00945   -0.00168    0.04293
 94 Cu   -0.00894   -0.04018   -0.00727
 95 Cu    0.00634    0.01248   -0.05864
 96 Cu   -0.01558    0.01693   -0.07067
 97 Cu   -0.00594    0.00371    0.00291
 98 Cu   -0.00770   -0.00192    0.00420
 99 Cu   -0.00353    0.00033   -0.00146
100 Cu   -0.00180    0.00076    0.00436
101 Cu   -0.01108    0.00176   -0.00305
102 Cu   -0.00779    0.00735   -0.00123
103 Cu    0.00155    0.00079   -0.00594
104 Cu    0.00023   -0.00159    0.04786
105 Cu    0.00766    0.00125    0.04285
106 Cu    0.01220   -0.00120   -0.08332
107 Cu    0.00432   -0.01307   -0.08277
108 Cu   -0.00865   -0.00489   -0.00931
109 Cu   -0.00259    0.00452   -0.01143
110 Cu   -0.00481   -0.00202    0.00023
111 Cu    0.01800   -0.00889   -0.00477
112 Cu   -0.00278    0.00196    0.03899
113 Cu    0.00169    0.00557    0.05254
114 Cu   -0.00214   -0.01524   -0.07094
115 Cu    0.00756   -0.00896   -0.06331
116 Cu    0.00750    0.00310   -0.02544
117 Cu    0.00422    0.00471    0.00078
118 Cu   -0.00171   -0.00176    0.00641
119 Cu   -0.00115    0.00634   -0.00487
120 Cu   -0.00369   -0.00574   -0.01444
121 Cu   -0.00615   -0.00622   -0.00399
122 H     0.01880   -0.01643    0.01399
123 H     0.00560   -0.01234    0.06477
124 H     0.03087    0.00373    0.01193
125 H    -0.01668   -0.00284    0.02416
126 H     0.01576   -0.00675   -0.01519
127 H     0.00739    0.00402    0.01483
128 H     0.00227   -0.00036   -0.00383
129 H     0.01680   -0.00318   -0.02631
130 H    -0.00792    0.00550   -0.00174
131 H     0.00577   -0.00315    0.01675
132 H    -0.00451   -0.00370    0.00400
133 H     0.00249   -0.00285   -0.00024
134 H    -0.00172    0.00040   -0.00201
135 H     0.00100   -0.01633   -0.00347
136 H     0.00258   -0.00776   -0.00213
137 H     0.01725    0.00923    0.00811
138 H     0.01038   -0.01057    0.00728
139 O     0.00282    0.01170   -0.04010
140 O    -0.10347    0.09678   -0.00774
141 O     0.01089    0.00865    0.00523
142 O    -0.02381   -0.03396    0.04868
143 O    -0.01656    0.01416   -0.01927
144 O    -0.00070   -0.00939    0.00006
145 O     0.03296   -0.00307   -0.00668
146 O    -0.02183    0.01029   -0.01955
147 H     0.00711   -0.00881    0.02285
148 H     0.00221   -0.00842    0.02138

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
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 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.145760    1.475688   14.203715    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445413    3.688838   14.177833    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738501    1.475907   14.204123    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015415    3.693680   14.189021    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285675    4.447059   16.331344    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985697    2.195623   16.327334    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703401    4.441572   16.262196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428848    2.198422   16.293865    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728681    5.928244   14.192222    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015077    8.146142   14.186187    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295140    5.908790   14.208809    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583374    8.151728   14.175434    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586387    6.652498   16.261402    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289726    8.851996   16.280804    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004868    6.651317   16.309117    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296556    1.466272   14.187862    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584494    3.701958   14.188196    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170334    4.444600   16.254533    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586099    2.197923   16.301572    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163087    5.927273   14.182994    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442489    8.146795   14.181217    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722097    8.880001   16.273704    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437216    6.667271   16.310429    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146444    8.880481   16.277346    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341095    1.773244   19.721857    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413718    2.658863   18.585732    ( 0.0000,  0.0000,  0.0000)
  50 H      6.124746    2.370403   20.109620    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053825    4.561276   19.682453    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195593    4.510420   18.579442    ( 0.0000,  0.0000,  0.0000)
  53 H      0.797884    4.008466   19.679980    ( 0.0000,  0.0000,  0.0000)
  54 H      1.413205    4.904099   18.532855    ( 0.0000,  0.0000,  0.0000)
  55 H      4.699336    1.425083   20.052591    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621698    3.153268   20.061827    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366694    6.177306   19.664707    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567230    6.908207   18.580264    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801210    6.849990   20.001053    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058133    9.027922   19.663905    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210525    8.880845   18.583160    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790875    8.466158   19.712340    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358638    9.350377   18.544815    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888739    5.937679   20.281371    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822866    7.514601   20.294910    ( 0.0000,  0.0000,  0.0000)
  66 O      7.556151    2.583341   19.584582    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061596    4.457201   19.578403    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339168    0.400792   19.556177    ( 0.0000,  0.0000,  0.0000)
  69 O      5.125428    2.298448   20.440843    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746742    6.929814   19.567525    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064482    8.959552   19.580209    ( 0.0000,  0.0000,  0.0000)
  72 O      1.351295    4.855498   19.546017    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358684    6.742319   20.642375    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857056    1.478482   14.201207    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155197    3.690343   14.181260    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450153    1.476022   14.204981    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.730037    3.692213   14.185355    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.000545    4.445729   16.332161    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695169    2.193490   16.329752    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422210    4.442357   16.247353    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.141524    2.199476   16.294631    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444958    5.930928   14.189330    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728523    8.147571   14.189068    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009994    5.908974   14.213259    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293865    8.149297   14.181538    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.299315    6.649577   16.285225    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003188    8.847060   16.296135    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720308    6.652273   16.315361    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007709    1.462785   14.191705    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.295062    3.698473   14.183947    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883746    4.445861   16.268325    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298429    2.193827   16.305935    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877386    5.924831   14.185758    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.156424    8.149935   14.177292    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435728    8.881624   16.279414    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154294    6.673537   16.297351    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858721    8.883318   16.266957    ( 0.0000,  0.0000,  0.0000)
 122 H      8.115415    1.725135   19.673906    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027702    2.636781   18.622054    ( 0.0000,  0.0000,  0.0000)
 124 H     13.629722    2.507768   20.169176    ( 0.0000,  0.0000,  0.0000)
 125 H     10.342173    4.587209   19.764336    ( 0.0000,  0.0000,  0.0000)
 126 H     11.645057    4.452950   18.536557    ( 0.0000,  0.0000,  0.0000)
 127 H      8.609056    3.913161   19.850492    ( 0.0000,  0.0000,  0.0000)
 128 H     12.293654    1.597666   20.103253    ( 0.0000,  0.0000,  0.0000)
 129 H     12.051891    3.477983   19.944781    ( 0.0000,  0.0000,  0.0000)
 130 H      8.691955    5.564166   19.823652    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069531    7.071198   18.554989    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839047    6.733619   20.056678    ( 0.0000,  0.0000,  0.0000)
 133 H     10.752206    8.981184   19.661081    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917841    8.903346   18.581325    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542912    8.410482   19.669516    ( 0.0000,  0.0000,  0.0000)
 136 H      9.117283    9.337205   18.526354    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359040    5.813786   20.035186    ( 0.0000,  0.0000,  0.0000)
 138 H     12.337161    7.511786   20.097335    ( 0.0000,  0.0000,  0.0000)
 139 O     15.198237    2.613572   19.607977    ( 0.0000,  0.0000,  0.0000)
 140 O     11.552159    4.475255   19.545593    ( 0.0000,  0.0000,  0.0000)
 141 O      9.078669    0.374323   19.540043    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639418    2.487459   20.437938    ( 0.0000,  0.0000,  0.0000)
 143 O     15.183871    7.006615   19.562926    ( 0.0000,  0.0000,  0.0000)
 144 O     11.769667    8.907546   19.584779    ( 0.0000,  0.0000,  0.0000)
 145 O      9.203857    4.704622   20.078702    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829611    6.650140   20.430536    ( 0.0000,  0.0000,  0.0000)
 147 H      6.308490    2.932281   17.216888    ( 0.0000,  0.0000,  0.0000)
 148 H     14.013562    2.929285   17.212700    ( 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  00:25:47  -3.74   +inf  -544.263853    3             
iter:   2  00:26:37  -4.90  -3.26  -544.256562    3             
iter:   3  00:27:26  -5.36  -3.38  -544.254267    3             
iter:   4  00:28:16  -4.88  -3.46  -544.251381    3             
iter:   5  00:29:05  -5.39  -3.70  -544.250225    3             
iter:   6  00:29:54  -5.61  -3.92  -544.250061    2             
iter:   7  00:30:44  -5.78  -4.00  -544.250134    2             
iter:   8  00:31:33  -6.79  -4.19  -544.250025    2             
iter:   9  00:32:23  -6.55  -4.31  -544.249813    2             
iter:  10  00:33:12  -6.53  -4.34  -544.249778    2             
iter:  11  00:34:01  -7.38  -4.55  -544.249769    2             
iter:  12  00:34:51  -7.53  -4.72  -544.249780    2             

Converged after 12 iterations.

Dipole moment: (92.323542, -16.575353, 0.997425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.107493
Potential:     +914.427324
External:        +0.000000
XC:            -256.972943
Entropy (-ST):   -1.013005
Local:          +21.909833
--------------------------
Free energy:   -544.756282
Extrapolated:  -544.249780

Fermi level: -1.90234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02036    0.38250
  0   593     -1.97477    0.33678
  0   594     -1.88912    0.23350
  0   595     -1.86569    0.20470

  1   592     -2.03256    0.39311
  1   593     -2.02198    0.38394
  1   594     -1.98372    0.34646
  1   595     -1.85784    0.19528


No gap

Forces in eV/Ang:
  0 Cu    0.00100   -0.00675    0.03337
  1 Cu   -0.00810    0.00186    0.05460
  2 Cu    0.00006   -0.00609    0.03839
  3 Cu    0.00140    0.00238    0.03168
  4 Cu   -0.00078   -0.02143   -0.07834
  5 Cu   -0.00536    0.02003    0.05004
  6 Cu   -0.00081   -0.01109   -0.04582
  7 Cu   -0.01924   -0.00675   -0.07244
  8 Cu    0.00714    0.00441   -0.02899
  9 Cu   -0.00768    0.00189    0.01247
 10 Cu   -0.00068    0.01045   -0.00974
 11 Cu   -0.00733    0.00253   -0.03100
 12 Cu    0.00678   -0.03351    0.02582
 13 Cu    0.03137    0.01494    0.02326
 14 Cu   -0.02086    0.00360    0.01726
 15 Cu    0.01674    0.00828    0.00439
 16 Cu   -0.00047    0.00524    0.04925
 17 Cu    0.00825   -0.00006    0.03667
 18 Cu    0.00574    0.00028    0.03511
 19 Cu   -0.00948   -0.00092    0.03925
 20 Cu   -0.01114   -0.04290   -0.02187
 21 Cu    0.00077    0.00712   -0.05084
 22 Cu   -0.01336    0.01475   -0.05953
 23 Cu    0.00303    0.00555    0.01068
 24 Cu   -0.01210   -0.00061    0.01706
 25 Cu   -0.00394   -0.00245   -0.01026
 26 Cu    0.00042    0.00315    0.01763
 27 Cu   -0.00645    0.01933   -0.00562
 28 Cu   -0.00349   -0.01122    0.02093
 29 Cu   -0.00493    0.01805   -0.00388
 30 Cu    0.00191   -0.00286    0.04998
 31 Cu    0.00791   -0.00053    0.04568
 32 Cu    0.00697    0.00600   -0.09768
 33 Cu    0.00035   -0.02159   -0.08401
 34 Cu   -0.00219   -0.00192   -0.03705
 35 Cu    0.00181   -0.00204   -0.03563
 36 Cu    0.01526   -0.00046    0.02194
 37 Cu   -0.01026    0.01172    0.01788
 38 Cu   -0.00294    0.00129    0.04179
 39 Cu    0.00161    0.00885    0.05530
 40 Cu   -0.00491   -0.00263   -0.07967
 41 Cu   -0.00009   -0.01190   -0.06425
 42 Cu    0.00718    0.00509   -0.03914
 43 Cu   -0.00707    0.00547    0.01247
 44 Cu   -0.00014   -0.01134    0.02132
 45 Cu   -0.01053   -0.01365   -0.00026
 46 Cu   -0.00338   -0.00651   -0.01386
 47 Cu    0.01203   -0.02827   -0.00539
 48 H    -0.01249    0.02258   -0.00664
 49 H     0.00132   -0.01001   -0.04421
 50 H    -0.05766   -0.01252    0.03956
 51 H     0.03760   -0.00338    0.00464
 52 H     0.00844    0.01045   -0.06129
 53 H     0.02525    0.03499   -0.01153
 54 H    -0.00230   -0.00641    0.00870
 55 H    -0.04876   -0.07285   -0.04426
 56 H    -0.02009    0.00723   -0.01966
 57 H    -0.03100    0.05051   -0.00857
 58 H    -0.01997   -0.00519   -0.08377
 59 H    -0.02257   -0.00409   -0.00308
 60 H    -0.12742    0.00851    0.00494
 61 H    -0.00763   -0.00015   -0.00136
 62 H     0.09744    0.13820   -0.03248
 63 H     0.00781    0.00666   -0.08771
 64 H    -0.00080    0.00020   -0.00183
 65 H     0.00305   -0.00169   -0.00003
 66 O     0.04708   -0.04522    0.06595
 67 O    -0.03147   -0.00391    0.06510
 68 O    -0.13536   -0.14830    0.13414
 69 O     0.16524    0.09471    0.03520
 70 O     0.04918   -0.00591    0.09130
 71 O     0.16434   -0.02955   -0.00636
 72 O    -0.02567   -0.02365    0.00119
 73 O    -0.00464    0.01115    0.00367
 74 Cu    0.00265   -0.00496    0.03678
 75 Cu   -0.00817    0.00093    0.05337
 76 Cu   -0.00164   -0.00473    0.03898
 77 Cu    0.00068    0.00199    0.02982
 78 Cu   -0.00937   -0.01908   -0.06724
 79 Cu   -0.00241    0.02479    0.03886
 80 Cu   -0.00066   -0.02314   -0.05691
 81 Cu   -0.01719   -0.00647   -0.06879
 82 Cu    0.00739    0.00396   -0.02858
 83 Cu   -0.00642    0.00130    0.01383
 84 Cu   -0.00105    0.00974   -0.01299
 85 Cu   -0.00654    0.00253   -0.03057
 86 Cu    0.00667   -0.03880    0.02808
 87 Cu    0.03674    0.01814    0.02607
 88 Cu   -0.02316    0.00447    0.01942
 89 Cu    0.01236    0.00940    0.00338
 90 Cu   -0.00078    0.00287    0.04996
 91 Cu    0.01004    0.00123    0.03913
 92 Cu    0.00496    0.00168    0.03705
 93 Cu   -0.00958   -0.00080    0.04413
 94 Cu   -0.00901   -0.04272   -0.01067
 95 Cu    0.00854    0.00929   -0.05141
 96 Cu   -0.01757    0.01478   -0.06570
 97 Cu    0.00334    0.00428    0.01254
 98 Cu   -0.01323   -0.00220    0.01485
 99 Cu   -0.00447   -0.00234   -0.01270
100 Cu    0.00127    0.00192    0.01574
101 Cu   -0.00408    0.02049   -0.00471
102 Cu   -0.00309   -0.01018    0.01934
103 Cu   -0.00793    0.02003   -0.00401
104 Cu    0.00046   -0.00236    0.04949
105 Cu    0.00819    0.00070    0.04439
106 Cu    0.00822    0.00212   -0.07976
107 Cu   -0.00133   -0.01315   -0.07944
108 Cu   -0.00174   -0.00244   -0.03604
109 Cu    0.00174   -0.00158   -0.03348
110 Cu    0.01406   -0.00068    0.01879
111 Cu   -0.02044    0.01919    0.01535
112 Cu   -0.00246    0.00236    0.04040
113 Cu    0.00152    0.00607    0.05413
114 Cu   -0.00232   -0.01329   -0.07838
115 Cu    0.00604   -0.00764   -0.06979
116 Cu    0.00739    0.00296   -0.03551
117 Cu   -0.00773    0.00624    0.01278
118 Cu    0.00074   -0.01041    0.02139
119 Cu   -0.01228   -0.01876    0.00115
120 Cu   -0.00153   -0.00577   -0.01305
121 Cu    0.01219   -0.02516   -0.00084
122 H    -0.00456    0.02522    0.00840
123 H    -0.05115   -0.01353   -0.29954
124 H    -0.10135   -0.00497    0.04780
125 H     0.00133    0.00811   -0.01955
126 H    -0.01568    0.01903    0.01122
127 H     0.03148    0.01320    0.02323
128 H    -0.02145   -0.05444   -0.02783
129 H    -0.02730    0.03870   -0.00446
130 H     0.05493   -0.07175    0.02520
131 H    -0.00948    0.00501   -0.08240
132 H    -0.02952    0.00693    0.00818
133 H     0.00262   -0.00467   -0.00137
134 H    -0.00152   -0.00061    0.00017
135 H     0.04030    0.03981   -0.00971
136 H     0.00540   -0.00659    0.02495
137 H    -0.04162   -0.03607   -0.02857
138 H    -0.03882    0.04971   -0.02909
139 O     0.08461   -0.02779    0.36682
140 O     0.09784   -0.08236   -0.00856
141 O    -0.05188   -0.04717   -0.02212
142 O     0.12143    0.10535   -0.02786
143 O     0.05493   -0.06836    0.10145
144 O     0.00877   -0.00109   -0.00542
145 O    -0.17580    0.08759   -0.01245
146 O     0.11983   -0.00745    0.05402
147 H    -0.01059    0.00139    0.00406
148 H    -0.01483    0.00097   -0.00739

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146913    1.475611   14.203984    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445601    3.688414   14.179225    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739069    1.475907   14.203860    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015342    3.693688   14.186310    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286418    4.447380   16.329684    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987157    2.195634   16.326433    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704016    4.441437   16.264089    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429620    2.196555   16.294083    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729810    5.927782   14.193150    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015487    8.146678   14.187586    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295417    5.908693   14.207790    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583989    8.152236   14.176709    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587366    6.653467   16.261231    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291321    8.850885   16.283669    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005085    6.652556   16.308964    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298010    1.466257   14.185798    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585587    3.701177   14.186237    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172371    4.443857   16.256571    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583116    2.200217   16.303594    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162140    5.926643   14.184245    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443110    8.144990   14.182316    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722217    8.877779   16.274230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437960    6.666029   16.310588    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148679    8.879014   16.277498    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339069    1.773602   19.717580    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413430    2.660839   18.580406    ( 0.0000,  0.0000,  0.0000)
  50 H      6.123214    2.371091   20.104540    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054235    4.561003   19.681193    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197599    4.508113   18.578891    ( 0.0000,  0.0000,  0.0000)
  53 H      0.796679    4.008894   19.679064    ( 0.0000,  0.0000,  0.0000)
  54 H      1.411911    4.903646   18.532932    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697729    1.424315   20.052664    ( 0.0000,  0.0000,  0.0000)
  56 H      4.619943    3.153363   20.062697    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366047    6.177620   19.664436    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567035    6.908445   18.580002    ( 0.0000,  0.0000,  0.0000)
  59 H      6.801043    6.850089   20.001486    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056200    9.027447   19.663464    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210829    8.880701   18.583122    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791375    8.468188   19.712584    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358202    9.350575   18.544053    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889082    5.937482   20.280973    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822828    7.514272   20.294822    ( 0.0000,  0.0000,  0.0000)
  66 O      7.553223    2.583716   19.580666    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061300    4.456971   19.579038    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336749    0.400320   19.557481    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127659    2.299594   20.441194    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747537    6.930384   19.568873    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065892    8.958772   19.580510    ( 0.0000,  0.0000,  0.0000)
  72 O      1.349989    4.855152   19.545891    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358405    6.742153   20.642644    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.858352    1.478459   14.201476    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155352    3.689975   14.182931    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450690    1.475884   14.204576    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.729945    3.692129   14.182946    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.001445    4.445955   16.330471    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697081    2.193755   16.329160    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422788    4.442253   16.249396    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142143    2.197837   16.295281    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.446145    5.930303   14.190409    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728873    8.147834   14.190404    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010193    5.908880   14.212069    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.294405    8.149574   14.182799    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.300535    6.650643   16.285289    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.004872    8.845914   16.299362    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720509    6.653602   16.315491    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.009144    1.462580   14.189583    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.296124    3.697729   14.182106    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.885837    4.445193   16.271098    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295528    2.196242   16.307612    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876524    5.924205   14.187191    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.157153    8.148134   14.178379    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435857    8.879221   16.280271    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.155091    6.672231   16.297728    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.860980    8.882065   16.267243    ( 0.0000,  0.0000,  0.0000)
 122 H      8.111689    1.726660   19.670209    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028812    2.638170   18.613465    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627919    2.507544   20.165341    ( 0.0000,  0.0000,  0.0000)
 125 H     10.345413    4.586248   19.761658    ( 0.0000,  0.0000,  0.0000)
 126 H     11.645940    4.450952   18.537627    ( 0.0000,  0.0000,  0.0000)
 127 H      8.608405    3.913448   19.847827    ( 0.0000,  0.0000,  0.0000)
 128 H     12.293215    1.597030   20.103848    ( 0.0000,  0.0000,  0.0000)
 129 H     12.051770    3.475536   19.947956    ( 0.0000,  0.0000,  0.0000)
 130 H      8.693395    5.563363   19.824150    ( 0.0000,  0.0000,  0.0000)
 131 H     15.068950    7.071531   18.554285    ( 0.0000,  0.0000,  0.0000)
 132 H     13.839310    6.733791   20.056554    ( 0.0000,  0.0000,  0.0000)
 133 H     10.751872    8.981036   19.660813    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918332    8.903269   18.581721    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542886    8.412397   19.670040    ( 0.0000,  0.0000,  0.0000)
 136 H      9.116805    9.338313   18.527140    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358278    5.813015   20.034600    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336496    7.511978   20.096956    ( 0.0000,  0.0000,  0.0000)
 139 O     15.197338    2.613915   19.606833    ( 0.0000,  0.0000,  0.0000)
 140 O     11.556767    4.470196   19.546546    ( 0.0000,  0.0000,  0.0000)
 141 O      9.076735    0.375569   19.540072    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640974    2.488260   20.436116    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184356    7.005625   19.563981    ( 0.0000,  0.0000,  0.0000)
 144 O     11.769468    8.907936   19.585098    ( 0.0000,  0.0000,  0.0000)
 145 O      9.202233    4.704475   20.077553    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830945    6.649436   20.431536    ( 0.0000,  0.0000,  0.0000)
 147 H      6.301506    2.937447   17.214116    ( 0.0000,  0.0000,  0.0000)
 148 H     14.008372    2.934095   17.209579    ( 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  00:36:16  -4.14   +inf  -544.257057    3             
iter:   2  00:37:05  -5.46  -3.53  -544.255870    3             
iter:   3  00:37:55  -5.43  -3.63  -544.255526    3             
iter:   4  00:38:44  -5.37  -3.66  -544.255054    3             
iter:   5  00:39:34  -5.85  -3.87  -544.254081    3             
iter:   6  00:40:23  -6.15  -4.11  -544.254000    2             
iter:   7  00:41:13  -6.43  -4.21  -544.254024    2             
iter:   8  00:42:02  -7.07  -4.39  -544.254001    2             
iter:   9  00:42:51  -7.15  -4.52  -544.253969    2             
iter:  10  00:43:41  -7.04  -4.64  -544.253968    2             
iter:  11  00:44:30  -8.08  -4.77  -544.253976    2             

Converged after 11 iterations.

Dipole moment: (92.375182, -16.119640, 0.986428) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.156624
Potential:     +914.440189
External:        +0.000000
XC:            -256.911684
Entropy (-ST):   -1.012722
Local:          +21.880505
--------------------------
Free energy:   -544.760337
Extrapolated:  -544.253976

Fermi level: -1.90653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02496    0.38286
  0   593     -1.97887    0.33667
  0   594     -1.89314    0.23328
  0   595     -1.86970    0.20447

  1   592     -2.03710    0.39339
  1   593     -2.02624    0.38400
  1   594     -1.98813    0.34669
  1   595     -1.86204    0.19529


No gap

Forces in eV/Ang:
  0 Cu    0.00119   -0.00686    0.03389
  1 Cu   -0.00795    0.00217    0.05473
  2 Cu   -0.00023   -0.00634    0.03891
  3 Cu    0.00147    0.00239    0.03237
  4 Cu   -0.00480   -0.02157   -0.08082
  5 Cu   -0.00506    0.01725    0.05351
  6 Cu    0.00021   -0.01090   -0.05337
  7 Cu   -0.02042   -0.00939   -0.07269
  8 Cu    0.00078    0.00159   -0.02225
  9 Cu   -0.00509    0.00533    0.00948
 10 Cu   -0.00072    0.00664   -0.00422
 11 Cu   -0.00633    0.00231   -0.01100
 12 Cu    0.00589   -0.01374    0.01148
 13 Cu    0.01011    0.00215    0.00817
 14 Cu   -0.01544    0.00041    0.00705
 15 Cu    0.01238    0.01456    0.00079
 16 Cu   -0.00032    0.00558    0.04960
 17 Cu    0.00846   -0.00045    0.03747
 18 Cu    0.00601    0.00058    0.03601
 19 Cu   -0.00926   -0.00135    0.04004
 20 Cu   -0.01049   -0.04112   -0.01790
 21 Cu   -0.00040    0.01041   -0.05503
 22 Cu   -0.01093    0.01706   -0.06137
 23 Cu   -0.00328    0.00379    0.00603
 24 Cu   -0.00890   -0.00095    0.00939
 25 Cu   -0.00314   -0.00067   -0.00326
 26 Cu   -0.00139    0.00178    0.00939
 27 Cu   -0.01107    0.00745   -0.00364
 28 Cu   -0.00595    0.00412    0.00614
 29 Cu   -0.00042    0.00416   -0.00470
 30 Cu    0.00214   -0.00284    0.05062
 31 Cu    0.00813   -0.00031    0.04610
 32 Cu    0.01058    0.00321   -0.09829
 33 Cu    0.00397   -0.02167   -0.08465
 34 Cu   -0.00664   -0.00418   -0.01669
 35 Cu   -0.00068    0.00254   -0.01708
 36 Cu    0.00286   -0.00047    0.00737
 37 Cu    0.01285   -0.00578   -0.00070
 38 Cu   -0.00337    0.00170    0.04273
 39 Cu    0.00151    0.00854    0.05593
 40 Cu   -0.00487   -0.00378   -0.07368
 41 Cu    0.00097   -0.01236   -0.05855
 42 Cu    0.00686    0.00570   -0.03184
 43 Cu    0.00082    0.00439    0.00609
 44 Cu   -0.00209   -0.00359    0.01098
 45 Cu   -0.00376    0.00231   -0.00209
 46 Cu   -0.00512   -0.00759   -0.01454
 47 Cu   -0.00087   -0.01311   -0.00602
 48 H     0.00192    0.00125    0.00428
 49 H     0.00521   -0.01044   -0.00827
 50 H    -0.01501   -0.00648    0.02553
 51 H     0.00743    0.00000    0.00643
 52 H    -0.00058    0.00727   -0.01237
 53 H     0.00981    0.00978   -0.00414
 54 H    -0.00135   -0.00438    0.00683
 55 H    -0.00782   -0.01351   -0.00964
 56 H     0.00070   -0.00122   -0.00564
 57 H    -0.00304    0.00842   -0.00182
 58 H    -0.00552   -0.00228   -0.01627
 59 H    -0.00642   -0.00201   -0.00480
 60 H    -0.02147    0.00235    0.00132
 61 H    -0.00309    0.00101    0.00062
 62 H     0.02624    0.02918   -0.00966
 63 H     0.00427    0.00139   -0.01445
 64 H    -0.00116   -0.00003   -0.00059
 65 H     0.00134    0.00071   -0.00025
 66 O     0.02269    0.00236    0.02188
 67 O     0.00538   -0.00161    0.00499
 68 O    -0.02059   -0.02312    0.02160
 69 O     0.03169    0.01836    0.00065
 70 O     0.00425   -0.00758    0.01480
 71 O     0.01875   -0.00167   -0.00291
 72 O     0.00068   -0.00426   -0.00064
 73 O     0.00208    0.00410    0.00232
 74 Cu    0.00262   -0.00506    0.03739
 75 Cu   -0.00855    0.00126    0.05351
 76 Cu   -0.00142   -0.00495    0.03946
 77 Cu    0.00097    0.00200    0.03056
 78 Cu   -0.01346   -0.01878   -0.06908
 79 Cu   -0.00211    0.02175    0.04162
 80 Cu   -0.00047   -0.02284   -0.06386
 81 Cu   -0.01878   -0.00926   -0.06928
 82 Cu    0.00091    0.00112   -0.02258
 83 Cu   -0.00391    0.00502    0.00725
 84 Cu    0.00011    0.00659   -0.00618
 85 Cu   -0.00524    0.00220   -0.01233
 86 Cu    0.00497   -0.01403    0.01237
 87 Cu    0.00883    0.00236    0.00805
 88 Cu   -0.01621   -0.00072    0.00778
 89 Cu    0.01023    0.01395    0.00211
 90 Cu   -0.00118    0.00327    0.05027
 91 Cu    0.00973    0.00079    0.03993
 92 Cu    0.00514    0.00188    0.03805
 93 Cu   -0.00973   -0.00131    0.04506
 94 Cu   -0.00915   -0.04094   -0.00755
 95 Cu    0.00662    0.01205   -0.05532
 96 Cu   -0.01609    0.01674   -0.06794
 97 Cu   -0.00334    0.00376    0.00513
 98 Cu   -0.00928   -0.00094    0.00772
 99 Cu   -0.00367   -0.00086   -0.00386
100 Cu   -0.00097    0.00234    0.00896
101 Cu   -0.00961    0.00700   -0.00353
102 Cu   -0.00710    0.00392    0.00307
103 Cu   -0.00077    0.00489   -0.00499
104 Cu    0.00019   -0.00238    0.05010
105 Cu    0.00783    0.00099    0.04496
106 Cu    0.01113   -0.00071   -0.08033
107 Cu    0.00308   -0.01301   -0.08020
108 Cu   -0.00611   -0.00432   -0.01524
109 Cu   -0.00111    0.00187   -0.01617
110 Cu    0.00098   -0.00438    0.00558
111 Cu    0.00555   -0.00110    0.00117
112 Cu   -0.00237    0.00266    0.04133
113 Cu    0.00164    0.00583    0.05478
114 Cu   -0.00184   -0.01470   -0.07191
115 Cu    0.00661   -0.00859   -0.06424
116 Cu    0.00727    0.00354   -0.02755
117 Cu    0.00028    0.00502    0.00393
118 Cu   -0.00153   -0.00374    0.01020
119 Cu   -0.00470    0.00239   -0.00316
120 Cu   -0.00281   -0.00597   -0.01498
121 Cu   -0.00083   -0.00912   -0.00450
122 H     0.00891   -0.00193    0.00996
123 H    -0.00999   -0.01235   -0.05637
124 H    -0.01473   -0.00036    0.02120
125 H    -0.00855    0.00116    0.00780
126 H     0.00356    0.00337   -0.00560
127 H     0.01576    0.00594    0.01595
128 H    -0.00507   -0.01818   -0.01035
129 H     0.00119    0.00935   -0.01539
130 H     0.01452   -0.01995    0.00754
131 H    -0.00021   -0.00030   -0.01519
132 H    -0.01195    0.00078    0.00424
133 H     0.00216   -0.00396   -0.00037
134 H    -0.00117   -0.00061   -0.00078
135 H     0.01402    0.00378   -0.00492
136 H     0.00359   -0.00609    0.00730
137 H    -0.00521   -0.00618   -0.00520
138 H    -0.00713    0.00951   -0.00571
139 O     0.02402   -0.00119    0.06986
140 O    -0.04560    0.04656   -0.00390
141 O    -0.00529   -0.00662   -0.00382
142 O     0.01867    0.00418    0.03106
143 O     0.00317   -0.00929    0.01176
144 O     0.00207   -0.00720   -0.00025
145 O    -0.02547    0.02171   -0.00646
146 O     0.01952    0.00463   -0.00070
147 H     0.00050   -0.00505    0.01587
148 H    -0.00326   -0.00511    0.01274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145903    1.475842   14.201540    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444918    3.689344   14.178879    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738465    1.476568   14.203700    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014774    3.693915   14.187763    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286318    4.445746   16.332361    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986768    2.195818   16.328082    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701888    4.441599   16.263000    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430121    2.199765   16.293948    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728426    5.928582   14.192885    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014226    8.146085   14.187205    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294846    5.908719   14.208431    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583268    8.151942   14.176443    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585330    6.653290   16.261034    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289246    8.852345   16.281589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004853    6.651788   16.308637    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295990    1.465846   14.186070    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584500    3.702164   14.186379    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170745    4.444506   16.255393    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587199    2.197491   16.301625    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163104    5.927665   14.183682    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442315    8.146331   14.182369    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721727    8.880117   16.273542    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436740    6.666416   16.309006    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146484    8.879105   16.276758    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340863    1.773846   19.722017    ( 0.0000,  0.0000,  0.0000)
  49 H      7.414251    2.657992   18.585290    ( 0.0000,  0.0000,  0.0000)
  50 H      6.123076    2.369701   20.111872    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055255    4.561189   19.682971    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195707    4.510982   18.578160    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798937    4.009700   19.679524    ( 0.0000,  0.0000,  0.0000)
  54 H      1.413004    4.903673   18.533637    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698133    1.423090   20.051317    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621645    3.152942   20.061361    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366335    6.178202   19.664511    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566652    6.907988   18.578633    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800323    6.849780   20.000703    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055362    9.028150   19.663997    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210225    8.880910   18.582928    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793544    8.469242   19.711401    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359058    9.350535   18.543340    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888654    5.937677   20.281287    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822970    7.514677   20.294869    ( 0.0000,  0.0000,  0.0000)
  66 O      7.558913    2.582366   19.585749    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061298    4.457094   19.579031    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336882    0.398427   19.558378    ( 0.0000,  0.0000,  0.0000)
  69 O      5.129170    2.301448   20.441152    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747498    6.929157   19.568922    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066991    8.959202   19.580202    ( 0.0000,  0.0000,  0.0000)
  72 O      1.351171    4.854757   19.545834    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358863    6.742699   20.642627    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857223    1.478589   14.199001    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154820    3.690821   14.182099    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450200    1.476668   14.204356    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.729503    3.692431   14.183979    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.001112    4.444398   16.333268    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696122    2.193713   16.330499    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420633    4.442258   16.248245    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142580    2.200759   16.294875    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444702    5.931255   14.189907    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.727633    8.147499   14.189917    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009644    5.908884   14.212813    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293794    8.149551   14.182507    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.298427    6.650322   16.284887    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002595    8.847381   16.296635    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720272    6.652827   16.314871    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007193    1.462332   14.190053    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.295023    3.698615   14.182227    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883970    4.445364   16.269050    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298814    2.193870   16.306163    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877357    5.925286   14.186236    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.156316    8.149457   14.178363    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435268    8.881752   16.279164    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154057    6.672853   16.295890    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858773    8.882369   16.266526    ( 0.0000,  0.0000,  0.0000)
 122 H      8.115370    1.726116   19.674647    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026861    2.635680   18.616616    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627742    2.507708   20.171189    ( 0.0000,  0.0000,  0.0000)
 125 H     10.341500    4.587364   19.764856    ( 0.0000,  0.0000,  0.0000)
 126 H     11.645388    4.453238   18.535912    ( 0.0000,  0.0000,  0.0000)
 127 H      8.610573    3.913844   19.851943    ( 0.0000,  0.0000,  0.0000)
 128 H     12.293054    1.595769   20.102235    ( 0.0000,  0.0000,  0.0000)
 129 H     12.051916    3.478784   19.943537    ( 0.0000,  0.0000,  0.0000)
 130 H      8.693389    5.562317   19.824372    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069473    7.071188   18.553483    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837895    6.733763   20.057089    ( 0.0000,  0.0000,  0.0000)
 133 H     10.751971    8.980813   19.661024    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917764    8.903278   18.580949    ( 0.0000,  0.0000,  0.0000)
 135 H      8.544394    8.411165   19.669079    ( 0.0000,  0.0000,  0.0000)
 136 H      9.117636    9.336680   18.527297    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358403    5.813209   20.034631    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336259    7.512939   20.096631    ( 0.0000,  0.0000,  0.0000)
 139 O     15.200778    2.612950   19.613960    ( 0.0000,  0.0000,  0.0000)
 140 O     11.548348    4.479222   19.545452    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077820    0.373571   19.539473    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641846    2.488175   20.440678    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184244    7.005586   19.564100    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770333    8.906837   19.585089    ( 0.0000,  0.0000,  0.0000)
 145 O      9.201244    4.706426   20.078075    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831810    6.650206   20.430610    ( 0.0000,  0.0000,  0.0000)
 147 H      6.308114    2.932090   17.218325    ( 0.0000,  0.0000,  0.0000)
 148 H     14.012932    2.929066   17.213827    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:55  -4.00   +inf  -544.270349    3             
iter:   2  00:46:45  -4.53  -3.21  -544.264483    3             
iter:   3  00:47:34  -5.34  -3.30  -544.255085    2             
iter:   4  00:48:24  -5.33  -3.65  -544.253798    3             
iter:   5  00:49:13  -5.64  -3.84  -544.253427    3             
iter:   6  00:50:03  -6.13  -3.98  -544.253274    3             
iter:   7  00:50:52  -6.38  -4.08  -544.253083    2             
iter:   8  00:51:42  -6.36  -4.27  -544.253003    2             
iter:   9  00:52:31  -6.98  -4.47  -544.252949    2             
iter:  10  00:53:21  -6.94  -4.41  -544.252968    2             
iter:  11  00:54:10  -7.27  -4.70  -544.252995    2             
iter:  12  00:55:00  -7.43  -4.80  -544.253027    2             

Converged after 12 iterations.

Dipole moment: (92.394276, -16.515046, 0.984226) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.465483
Potential:     +914.693349
External:        +0.000000
XC:            -256.875226
Entropy (-ST):   -1.013021
Local:          +21.900843
--------------------------
Free energy:   -544.759538
Extrapolated:  -544.253027

Fermi level: -1.90723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02527    0.38252
  0   593     -1.97934    0.33643
  0   594     -1.89391    0.23338
  0   595     -1.87070    0.20484

  1   592     -2.03736    0.39303
  1   593     -2.02670    0.38380
  1   594     -1.98859    0.34644
  1   595     -1.86252    0.19503


No gap

Forces in eV/Ang:
  0 Cu    0.00071   -0.00699    0.03476
  1 Cu   -0.00845    0.00186    0.05546
  2 Cu    0.00005   -0.00645    0.03997
  3 Cu    0.00129    0.00244    0.03288
  4 Cu   -0.00382   -0.02057   -0.07857
  5 Cu   -0.00404    0.01713    0.04995
  6 Cu   -0.00153   -0.01081   -0.04974
  7 Cu   -0.02135   -0.00955   -0.07344
  8 Cu    0.00591    0.00385   -0.01003
  9 Cu   -0.00712    0.00016    0.00553
 10 Cu   -0.00221    0.00706   -0.00467
 11 Cu   -0.00456    0.00297   -0.01817
 12 Cu    0.00198   -0.02521    0.01554
 13 Cu    0.02626    0.01354    0.01515
 14 Cu   -0.00572    0.00403    0.01613
 15 Cu    0.00800   -0.00389    0.00061
 16 Cu   -0.00054    0.00549    0.05020
 17 Cu    0.00856    0.00001    0.03809
 18 Cu    0.00539    0.00046    0.03658
 19 Cu   -0.00982   -0.00096    0.04091
 20 Cu   -0.01150   -0.04166   -0.01774
 21 Cu   -0.00098    0.00924   -0.05108
 22 Cu   -0.01209    0.01730   -0.06021
 23 Cu    0.00502    0.00174    0.00439
 24 Cu   -0.00746    0.00094    0.00975
 25 Cu   -0.00317   -0.00332   -0.00680
 26 Cu   -0.00243    0.00315    0.00915
 27 Cu   -0.00349    0.01082   -0.00142
 28 Cu   -0.00196   -0.00771    0.01599
 29 Cu   -0.00643    0.01051   -0.00165
 30 Cu    0.00189   -0.00296    0.05114
 31 Cu    0.00839   -0.00059    0.04622
 32 Cu    0.00726    0.00291   -0.10005
 33 Cu    0.00274   -0.01970   -0.08648
 34 Cu    0.00133    0.00174   -0.02245
 35 Cu   -0.00026   -0.00330   -0.02116
 36 Cu    0.00512    0.00077    0.01468
 37 Cu   -0.01515    0.01265    0.01300
 38 Cu   -0.00290    0.00157    0.04323
 39 Cu    0.00139    0.00878    0.05722
 40 Cu   -0.00494   -0.00251   -0.07554
 41 Cu   -0.00097   -0.01181   -0.06077
 42 Cu    0.00686    0.00573   -0.03553
 43 Cu   -0.01190    0.00214    0.00720
 44 Cu   -0.00019   -0.00551    0.01039
 45 Cu   -0.01131   -0.01021    0.00229
 46 Cu   -0.00272   -0.00239   -0.00507
 47 Cu    0.01217   -0.01396   -0.00051
 48 H     0.03844   -0.05234    0.02223
 49 H     0.01665   -0.01647    0.02907
 50 H     0.05567    0.01033   -0.00418
 51 H    -0.01940    0.00233    0.00916
 52 H    -0.00235    0.00616    0.00809
 53 H    -0.01502   -0.03284    0.00513
 54 H     0.00065   -0.00433   -0.01166
 55 H     0.02557    0.04104    0.01718
 56 H     0.00050    0.03266   -0.01962
 57 H    -0.00505    0.00970   -0.00035
 58 H     0.00579   -0.00255    0.03593
 59 H     0.00218   -0.00157   -0.00501
 60 H     0.03740   -0.00225   -0.00098
 61 H     0.00326    0.00097   -0.01542
 62 H    -0.04848   -0.08806    0.01568
 63 H     0.00093   -0.00058    0.04260
 64 H     0.00988    0.01601    0.00772
 65 H     0.00472   -0.00049    0.00078
 66 O     0.01280    0.04256   -0.02674
 67 O     0.03583   -0.00086   -0.01802
 68 O     0.06750    0.09497   -0.06466
 69 O    -0.08553   -0.10424    0.01635
 70 O    -0.01600    0.00477   -0.03984
 71 O    -0.04337    0.01623    0.02219
 72 O     0.02371    0.04416    0.00975
 73 O    -0.01867   -0.01367   -0.00623
 74 Cu    0.00268   -0.00515    0.03804
 75 Cu   -0.00855    0.00089    0.05432
 76 Cu   -0.00113   -0.00479    0.04014
 77 Cu    0.00099    0.00193    0.03080
 78 Cu   -0.01185   -0.01830   -0.06806
 79 Cu   -0.00086    0.02196    0.03840
 80 Cu   -0.00140   -0.02305   -0.06087
 81 Cu   -0.01887   -0.00919   -0.07000
 82 Cu    0.00752    0.00329   -0.01223
 83 Cu   -0.00544    0.00038    0.00630
 84 Cu   -0.00173    0.00669   -0.00792
 85 Cu   -0.00353    0.00291   -0.01614
 86 Cu    0.00199   -0.02523    0.01477
 87 Cu    0.02822    0.01521    0.01491
 88 Cu   -0.00652    0.00530    0.01566
 89 Cu    0.00694   -0.00194   -0.00072
 90 Cu   -0.00094    0.00321    0.05100
 91 Cu    0.01011    0.00120    0.04090
 92 Cu    0.00498    0.00183    0.03837
 93 Cu   -0.00974   -0.00086    0.04576
 94 Cu   -0.00928   -0.04165   -0.00710
 95 Cu    0.00710    0.01140   -0.05193
 96 Cu   -0.01644    0.01747   -0.06594
 97 Cu    0.00597   -0.00006    0.00653
 98 Cu   -0.00741   -0.00061    0.00825
 99 Cu   -0.00295   -0.00309   -0.00783
100 Cu   -0.00204    0.00186    0.00883
101 Cu   -0.00353    0.01286   -0.00013
102 Cu   -0.00050   -0.00831    0.01537
103 Cu   -0.00709    0.01224   -0.00194
104 Cu    0.00024   -0.00262    0.05070
105 Cu    0.00829    0.00075    0.04531
106 Cu    0.00787   -0.00099   -0.08208
107 Cu    0.00150   -0.01151   -0.08233
108 Cu    0.00234    0.00184   -0.02101
109 Cu   -0.00002   -0.00288   -0.01708
110 Cu    0.00564    0.00226    0.01313
111 Cu   -0.01745    0.01630    0.01534
112 Cu   -0.00195    0.00250    0.04148
113 Cu    0.00193    0.00612    0.05570
114 Cu   -0.00195   -0.01269   -0.07441
115 Cu    0.00546   -0.00751   -0.06684
116 Cu    0.00761    0.00355   -0.03241
117 Cu   -0.01127    0.00253    0.00809
118 Cu    0.00081   -0.00480    0.00982
119 Cu   -0.01089   -0.01485    0.00383
120 Cu   -0.00141   -0.00297   -0.00588
121 Cu    0.01274   -0.01449   -0.00314
122 H     0.03983   -0.03939    0.01266
123 H     0.01937   -0.01633    0.11379
124 H     0.02992   -0.00269    0.01900
125 H    -0.01318    0.02565   -0.02462
126 H    -0.03524    0.03435    0.03527
127 H    -0.02407   -0.02689    0.00722
128 H     0.03706    0.07472    0.02808
129 H    -0.02867    0.05512    0.02280
130 H    -0.03203    0.04837   -0.01456
131 H     0.00272   -0.00287    0.01747
132 H     0.02676    0.00540   -0.01218
133 H     0.02129   -0.00708    0.00131
134 H     0.00113   -0.00196    0.01312
135 H    -0.00118   -0.02391    0.00151
136 H     0.00416   -0.00320   -0.01553
137 H    -0.01063    0.00621   -0.00554
138 H     0.00352    0.00292   -0.00564
139 O    -0.05666    0.05937   -0.12156
140 O     0.18083   -0.17543   -0.02108
141 O     0.01455    0.00411    0.01422
142 O    -0.12202   -0.00093   -0.09687
143 O     0.01349   -0.01273   -0.02449
144 O    -0.02280    0.01493   -0.01934
145 O    -0.01437   -0.02082    0.05126
146 O    -0.03423   -0.00238    0.03064
147 H    -0.00579   -0.00057    0.00203
148 H    -0.00653   -0.00178    0.00167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.146492    1.475707   14.202966    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445317    3.688801   14.179081    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738817    1.476182   14.203793    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015105    3.693783   14.186915    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286376    4.446699   16.330800    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986995    2.195711   16.327120    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703129    4.441505   16.263635    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429829    2.197893   16.294027    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729233    5.928116   14.193039    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014962    8.146431   14.187427    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295179    5.908704   14.208057    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583688    8.152114   14.176598    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586517    6.653393   16.261149    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290456    8.851494   16.282802    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004988    6.652236   16.308827    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297168    1.466086   14.185912    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585134    3.701589   14.186296    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171693    4.444127   16.256080    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584818    2.199081   16.302773    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162542    5.927069   14.184010    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442779    8.145549   14.182338    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722013    8.878753   16.273943    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437451    6.666190   16.309929    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147764    8.879052   16.277189    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339817    1.773704   19.719429    ( 0.0000,  0.0000,  0.0000)
  49 H      7.413772    2.659652   18.582441    ( 0.0000,  0.0000,  0.0000)
  50 H      6.123156    2.370512   20.107596    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054660    4.561081   19.681934    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196810    4.509309   18.578586    ( 0.0000,  0.0000,  0.0000)
  53 H      0.797620    4.009230   19.679255    ( 0.0000,  0.0000,  0.0000)
  54 H      1.412367    4.903657   18.533225    ( 0.0000,  0.0000,  0.0000)
  55 H      4.697897    1.423805   20.052103    ( 0.0000,  0.0000,  0.0000)
  56 H      4.620653    3.153187   20.062140    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366167    6.177863   19.664467    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566875    6.908254   18.579432    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800743    6.849960   20.001160    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055851    9.027740   19.663686    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210577    8.880788   18.583041    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792279    8.468627   19.712091    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358559    9.350558   18.543756    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888904    5.937563   20.281104    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822887    7.514441   20.294841    ( 0.0000,  0.0000,  0.0000)
  66 O      7.555594    2.583154   19.582784    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061299    4.457022   19.579035    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336805    0.399531   19.557855    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128289    2.300367   20.441177    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747521    6.929873   19.568893    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066350    8.958951   19.580381    ( 0.0000,  0.0000,  0.0000)
  72 O      1.350481    4.854988   19.545868    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358596    6.742380   20.642637    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857882    1.478513   14.200445    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155130    3.690328   14.182584    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450486    1.476211   14.204484    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.729761    3.692255   14.183377    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.001306    4.445306   16.331637    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696681    2.193737   16.329718    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421890    4.442255   16.248916    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142325    2.199055   16.295111    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445543    5.930699   14.190200    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728356    8.147694   14.190201    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009964    5.908882   14.212379    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.294150    8.149564   14.182678    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.299656    6.650509   16.285121    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003923    8.846525   16.298225    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720410    6.653279   16.315233    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008331    1.462477   14.189779    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.295665    3.698098   14.182156    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.885059    4.445265   16.270244    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296898    2.195254   16.307008    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876871    5.924656   14.186793    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.156804    8.148685   14.178373    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435611    8.880276   16.279810    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.154660    6.672490   16.296962    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.860060    8.882192   16.266945    ( 0.0000,  0.0000,  0.0000)
 122 H      8.113223    1.726433   19.672058    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027999    2.637132   18.614778    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627845    2.507612   20.167778    ( 0.0000,  0.0000,  0.0000)
 125 H     10.343782    4.586713   19.762991    ( 0.0000,  0.0000,  0.0000)
 126 H     11.645710    4.451905   18.536912    ( 0.0000,  0.0000,  0.0000)
 127 H      8.609309    3.913613   19.849542    ( 0.0000,  0.0000,  0.0000)
 128 H     12.293148    1.596505   20.103176    ( 0.0000,  0.0000,  0.0000)
 129 H     12.051831    3.476890   19.946115    ( 0.0000,  0.0000,  0.0000)
 130 H      8.693392    5.562927   19.824243    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069168    7.071388   18.553951    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838720    6.733779   20.056777    ( 0.0000,  0.0000,  0.0000)
 133 H     10.751913    8.980943   19.660901    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918095    8.903273   18.581399    ( 0.0000,  0.0000,  0.0000)
 135 H      8.543515    8.411884   19.669640    ( 0.0000,  0.0000,  0.0000)
 136 H      9.117152    9.337632   18.527206    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358330    5.813096   20.034613    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336397    7.512379   20.096821    ( 0.0000,  0.0000,  0.0000)
 139 O     15.198772    2.613513   19.609803    ( 0.0000,  0.0000,  0.0000)
 140 O     11.553258    4.473958   19.546090    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077187    0.374736   19.539822    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641337    2.488224   20.438018    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184310    7.005608   19.564031    ( 0.0000,  0.0000,  0.0000)
 144 O     11.769829    8.907478   19.585094    ( 0.0000,  0.0000,  0.0000)
 145 O      9.201821    4.705288   20.077771    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831305    6.649757   20.431150    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304260    2.935215   17.215870    ( 0.0000,  0.0000,  0.0000)
 148 H     14.010272    2.931999   17.211349    ( 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  00:56:25  -4.50   +inf  -544.256876    3             
iter:   2  00:57:15  -5.71  -3.65  -544.255621    3             
iter:   3  00:58:04  -5.74  -3.84  -544.255261    3             
iter:   4  00:58:53  -6.07  -3.98  -544.255359    2             
iter:   5  00:59:43  -6.16  -3.97  -544.254779    2             
iter:   6  01:00:32  -6.73  -4.27  -544.254752    2             
iter:   7  01:01:22  -6.63  -4.37  -544.254770    2             
iter:   8  01:02:11  -7.49  -4.56  -544.254760    2             

Converged after 8 iterations.

Dipole moment: (92.380090, -16.284531, 0.984755) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.124033
Potential:     +914.399423
External:        +0.000000
XC:            -256.912970
Entropy (-ST):   -1.012882
Local:          +21.889261
--------------------------
Free energy:   -544.761201
Extrapolated:  -544.254760

Fermi level: -1.90712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02540    0.38272
  0   593     -1.97935    0.33655
  0   594     -1.89377    0.23333
  0   595     -1.87047    0.20470

  1   592     -2.03748    0.39322
  1   593     -2.02668    0.38387
  1   594     -1.98866    0.34662
  1   595     -1.86259    0.19523


No gap

Forces in eV/Ang:
  0 Cu    0.00213   -0.00624    0.03498
  1 Cu   -0.00701    0.00293    0.05704
  2 Cu   -0.00160   -0.00582    0.03888
  3 Cu    0.00120    0.00292    0.03315
  4 Cu   -0.00149   -0.02116   -0.07993
  5 Cu   -0.00390    0.01867    0.05136
  6 Cu   -0.00121   -0.01045   -0.05138
  7 Cu   -0.01884   -0.00796   -0.07225
  8 Cu    0.00099    0.00421   -0.02070
  9 Cu   -0.00466    0.00466    0.00764
 10 Cu    0.00233    0.00844   -0.00602
 11 Cu   -0.00505    0.00312   -0.01615
 12 Cu    0.00446   -0.01770    0.01218
 13 Cu    0.01636    0.00550    0.01084
 14 Cu   -0.01391    0.00127    0.01004
 15 Cu    0.01107    0.01175    0.00308
 16 Cu   -0.00085    0.00505    0.05194
 17 Cu    0.00701   -0.00110    0.03864
 18 Cu    0.00722    0.00003    0.03714
 19 Cu   -0.00832   -0.00200    0.04153
 20 Cu   -0.01168   -0.04186   -0.01702
 21 Cu    0.00183    0.00873   -0.05278
 22 Cu   -0.01449    0.01585   -0.06049
 23 Cu    0.00251    0.00260    0.00514
 24 Cu   -0.00648   -0.00056    0.00919
 25 Cu   -0.00444   -0.00174   -0.00537
 26 Cu   -0.00638    0.00125    0.00872
 27 Cu   -0.01244    0.00752   -0.00638
 28 Cu   -0.00745   -0.00076    0.00817
 29 Cu   -0.00056    0.00646   -0.00597
 30 Cu    0.00174   -0.00227    0.05236
 31 Cu    0.00657    0.00033    0.04803
 32 Cu    0.00620    0.00454   -0.09899
 33 Cu    0.00148   -0.02087   -0.08671
 34 Cu   -0.00621   -0.00261   -0.02176
 35 Cu   -0.00326    0.00185   -0.02174
 36 Cu    0.00161   -0.00160    0.01443
 37 Cu    0.00172    0.00023    0.00389
 38 Cu   -0.00510    0.00103    0.04293
 39 Cu    0.00130    0.00798    0.05604
 40 Cu   -0.00602   -0.00350   -0.07582
 41 Cu    0.00308   -0.01248   -0.05899
 42 Cu    0.00782    0.00458   -0.03371
 43 Cu   -0.00439    0.00254    0.00637
 44 Cu    0.00044   -0.00468    0.00959
 45 Cu   -0.00293   -0.00012   -0.00148
 46 Cu   -0.00467   -0.00762   -0.01122
 47 Cu   -0.00083   -0.01185   -0.00128
 48 H     0.01410   -0.01945    0.01047
 49 H     0.00986   -0.01032    0.00440
 50 H     0.01324    0.00296    0.00825
 51 H    -0.00495    0.00071    0.00663
 52 H    -0.00053    0.00412   -0.00318
 53 H    -0.00246   -0.00963   -0.00013
 54 H    -0.00108   -0.00437   -0.00178
 55 H     0.00724    0.00788    0.00306
 56 H     0.00223    0.01504   -0.00942
 57 H    -0.00445    0.00937   -0.00070
 58 H     0.00095   -0.00233    0.00628
 59 H    -0.00138   -0.00195   -0.00279
 60 H     0.00418   -0.00087    0.00118
 61 H     0.00122    0.00080   -0.00529
 62 H    -0.00678   -0.02056    0.00188
 63 H     0.00142   -0.00043    0.00955
 64 H     0.00362    0.00575    0.00313
 65 H     0.00261    0.00019    0.00039
 66 O     0.01651    0.01758    0.00926
 67 O     0.01741   -0.00422   -0.00163
 68 O     0.00939    0.02327   -0.00944
 69 O    -0.01921   -0.03262    0.00849
 70 O     0.00005   -0.00394   -0.00314
 71 O    -0.00376    0.00214    0.00697
 72 O     0.00861    0.01432    0.00370
 73 O    -0.00623   -0.00360   -0.00054
 74 Cu    0.00441   -0.00481    0.03674
 75 Cu   -0.00665    0.00203    0.05395
 76 Cu   -0.00224   -0.00446    0.03987
 77 Cu    0.00157    0.00241    0.03069
 78 Cu   -0.01022   -0.01783   -0.06947
 79 Cu   -0.00201    0.02297    0.03920
 80 Cu   -0.00094   -0.02222   -0.06367
 81 Cu   -0.01676   -0.00749   -0.07062
 82 Cu    0.00007    0.00329   -0.02237
 83 Cu   -0.00403    0.00545    0.00704
 84 Cu    0.00246    0.00911   -0.00691
 85 Cu   -0.00421    0.00290   -0.01393
 86 Cu    0.00343   -0.01951    0.01574
 87 Cu    0.01883    0.00723    0.01086
 88 Cu   -0.01172    0.00134    0.01142
 89 Cu    0.01270    0.01275    0.00195
 90 Cu   -0.00123    0.00276    0.05081
 91 Cu    0.00798    0.00002    0.03951
 92 Cu    0.00735    0.00164    0.03794
 93 Cu   -0.00816   -0.00194    0.04446
 94 Cu   -0.00981   -0.04183   -0.00890
 95 Cu    0.00882    0.01035   -0.05477
 96 Cu   -0.01878    0.01510   -0.06865
 97 Cu    0.00103    0.00116    0.00646
 98 Cu   -0.00761   -0.00107    0.00884
 99 Cu   -0.00519   -0.00301   -0.00488
100 Cu   -0.00463    0.00217    0.00895
101 Cu   -0.01208    0.00735    0.00047
102 Cu   -0.00645    0.00155    0.01080
103 Cu   -0.00092    0.00572   -0.00127
104 Cu    0.00006   -0.00204    0.04971
105 Cu    0.00630    0.00173    0.04566
106 Cu    0.00811    0.00125   -0.08249
107 Cu   -0.00056   -0.01196   -0.08164
108 Cu   -0.00502   -0.00147   -0.01813
109 Cu   -0.00307    0.00063   -0.01803
110 Cu    0.00349   -0.00118    0.01058
111 Cu   -0.00466    0.00447    0.00469
112 Cu   -0.00347    0.00219    0.04219
113 Cu    0.00255    0.00538    0.05454
114 Cu   -0.00430   -0.01466   -0.07311
115 Cu    0.00801   -0.00913   -0.06607
116 Cu    0.00741    0.00279   -0.02951
117 Cu   -0.00604    0.00358    0.00493
118 Cu   -0.00110   -0.00553    0.00924
119 Cu   -0.00136   -0.00186    0.00034
120 Cu   -0.00139   -0.00822   -0.01092
121 Cu    0.00080   -0.01176   -0.00322
122 H     0.01816   -0.01638    0.00797
123 H     0.00455   -0.01078    0.01327
124 H     0.00468   -0.00195    0.01640
125 H    -0.00404    0.01150   -0.00950
126 H    -0.01477    0.01700    0.01213
127 H    -0.00400   -0.00738    0.00889
128 H     0.01382    0.02070    0.00795
129 H    -0.00976    0.02636    0.00638
130 H    -0.00637    0.00913   -0.00133
131 H     0.00064   -0.00075   -0.00119
132 H     0.00459    0.00271   -0.00249
133 H     0.01035   -0.00618    0.00053
134 H     0.00045   -0.00229    0.00572
135 H     0.00593   -0.00754   -0.00097
136 H     0.00258   -0.00345   -0.00208
137 H    -0.00785   -0.00158   -0.00554
138 H    -0.00225    0.00661   -0.00557
139 O    -0.00635    0.02546    0.00318
140 O     0.04843   -0.04539   -0.01319
141 O    -0.00165   -0.00181    0.00468
142 O    -0.03443   -0.00291   -0.01452
143 O     0.00651   -0.00957    0.00096
144 O    -0.00794   -0.00113   -0.00933
145 O    -0.01994    0.00750    0.01286
146 O    -0.00356    0.00217    0.01160
147 H    -0.00453   -0.00147    0.00856
148 H    -0.00701   -0.00177    0.00334

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.145980    1.476258   14.199300    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444414    3.689877   14.179695    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738666    1.477448   14.203085    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014218    3.694249   14.186181    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286808    4.443924   16.333657    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988390    2.196344   16.329203    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700376    4.441708   16.263992    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431299    2.201121   16.294256    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728600    5.928872   14.193422    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013510    8.146007   14.188152    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294377    5.908558   14.207906    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582609    8.152069   14.177345    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583959    6.654047   16.260388    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288430    8.852389   16.282376    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004818    6.652392   16.308011    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295279    1.465538   14.183862    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584149    3.702401   14.184171    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170847    4.444345   16.256829    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587623    2.197368   16.301890    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162719    5.927963   14.184327    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442318    8.145896   14.183368    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721409    8.880231   16.273379    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436203    6.665588   16.307774    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146314    8.877894   16.276583    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341979    1.772448   19.723205    ( 0.0000,  0.0000,  0.0000)
  49 H      7.415320    2.656868   18.586532    ( 0.0000,  0.0000,  0.0000)
  50 H      6.124246    2.369821   20.113069    ( 0.0000,  0.0000,  0.0000)
  51 H      3.055406    4.561206   19.683678    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195621    4.511491   18.577864    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798955    4.009053   19.679518    ( 0.0000,  0.0000,  0.0000)
  54 H      1.412930    4.903255   18.533594    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698561    1.423255   20.051260    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621942    3.154172   20.060431    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365908    6.179170   19.664442    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566694    6.907729   18.579143    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799938    6.849556   20.000464    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055264    9.028110   19.664122    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210309    8.880974   18.582123    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793062    8.467383   19.711518    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359262    9.350496   18.544218    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888994    5.938253   20.281597    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823209    7.514743   20.294894    ( 0.0000,  0.0000,  0.0000)
  66 O      7.561461    2.582920   19.586109    ( 0.0000,  0.0000,  0.0000)
  67 O      4.062363    4.456729   19.578843    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337682    0.400583   19.557536    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127781    2.299385   20.442149    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747743    6.928746   19.568560    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067144    8.959312   19.581127    ( 0.0000,  0.0000,  0.0000)
  72 O      1.351953    4.855841   19.546118    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358280    6.742365   20.642591    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857211    1.478909   14.196601    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.154392    3.691425   14.182828    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450425    1.477615   14.203647    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.729040    3.692743   14.182590    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.001501    4.442420   16.334921    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697943    2.194387   16.331601    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.419339    4.442353   16.249376    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.143910    2.202186   16.295062    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444730    5.931408   14.190555    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726805    8.147380   14.190817    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009099    5.908598   14.212338    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293309    8.149778   14.183430    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.297103    6.651044   16.284905    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.001860    8.847642   16.297636    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720214    6.653370   16.314688    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006601    1.462138   14.188213    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294685    3.698725   14.180381    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.884225    4.445193   16.270066    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298558    2.194202   16.306547    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876805    5.925691   14.186710    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.156174    8.148939   14.179323    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.435099    8.881715   16.279153    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153863    6.672001   16.294667    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858767    8.881207   16.266163    ( 0.0000,  0.0000,  0.0000)
 122 H      8.116639    1.725503   19.675596    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027308    2.634513   18.618546    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627847    2.507525   20.173198    ( 0.0000,  0.0000,  0.0000)
 125 H     10.340902    4.588596   19.764044    ( 0.0000,  0.0000,  0.0000)
 126 H     11.643934    4.455009   18.536873    ( 0.0000,  0.0000,  0.0000)
 127 H      8.610320    3.913245   19.853058    ( 0.0000,  0.0000,  0.0000)
 128 H     12.294318    1.597629   20.102889    ( 0.0000,  0.0000,  0.0000)
 129 H     12.050950    3.481484   19.943982    ( 0.0000,  0.0000,  0.0000)
 130 H      8.692717    5.563278   19.824221    ( 0.0000,  0.0000,  0.0000)
 131 H     15.069561    7.071096   18.553354    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838252    6.734068   20.056891    ( 0.0000,  0.0000,  0.0000)
 133 H     10.752592    8.980209   19.661074    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917795    8.903050   18.581162    ( 0.0000,  0.0000,  0.0000)
 135 H      8.545163    8.410551   19.668944    ( 0.0000,  0.0000,  0.0000)
 136 H      9.117957    9.336265   18.527263    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357604    5.813136   20.034093    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335890    7.513800   20.095972    ( 0.0000,  0.0000,  0.0000)
 139 O     15.200617    2.614857   19.613812    ( 0.0000,  0.0000,  0.0000)
 140 O     11.552726    4.475229   19.544221    ( 0.0000,  0.0000,  0.0000)
 141 O      9.077498    0.373177   19.539758    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638964    2.488016   20.439456    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184875    7.004603   19.564157    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770038    8.906619   19.584494    ( 0.0000,  0.0000,  0.0000)
 145 O      9.199292    4.706972   20.079369    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831674    6.650162   20.431726    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307834    2.931778   17.219454    ( 0.0000,  0.0000,  0.0000)
 148 H     14.012337    2.928735   17.214449    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:03:37  -4.12   +inf  -544.270748    3             
iter:   2  01:04:26  -4.59  -3.25  -544.265551    3             
iter:   3  01:05:16  -5.41  -3.36  -544.256988    2             
iter:   4  01:06:05  -5.43  -3.73  -544.256214    3             
iter:   5  01:06:54  -5.87  -3.91  -544.256114    2             
iter:   6  01:07:44  -6.10  -4.03  -544.255912    2             
iter:   7  01:08:33  -6.57  -4.16  -544.255839    2             
iter:   8  01:09:23  -6.62  -4.27  -544.255773    2             
iter:   9  01:10:12  -7.00  -4.50  -544.255724    2             
iter:  10  01:11:02  -7.52  -4.50  -544.255737    2             

Converged after 10 iterations.

Dipole moment: (92.539304, -16.367872, 0.987715) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.507185
Potential:     +914.703988
External:        +0.000000
XC:            -256.841831
Entropy (-ST):   -1.013119
Local:          +21.895851
--------------------------
Free energy:   -544.762296
Extrapolated:  -544.255737

Fermi level: -1.90637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02467    0.38274
  0   593     -1.97800    0.33590
  0   594     -1.89310    0.23344
  0   595     -1.86996    0.20499

  1   592     -2.03649    0.39302
  1   593     -2.02565    0.38363
  1   594     -1.98771    0.34643
  1   595     -1.86140    0.19472


No gap

Forces in eV/Ang:
  0 Cu    0.00166   -0.00604    0.03313
  1 Cu   -0.00759    0.00225    0.05372
  2 Cu   -0.00067   -0.00526    0.03784
  3 Cu    0.00123    0.00298    0.03113
  4 Cu   -0.00620   -0.01923   -0.08210
  5 Cu   -0.00195    0.01496    0.04775
  6 Cu   -0.00271   -0.01068   -0.05936
  7 Cu   -0.02278   -0.01257   -0.07785
  8 Cu    0.00617    0.00200    0.01102
  9 Cu   -0.00584    0.00068    0.00013
 10 Cu   -0.00425    0.00306    0.00236
 11 Cu   -0.00280    0.00335   -0.00046
 12 Cu   -0.00153   -0.00882    0.00033
 13 Cu    0.01781    0.01152   -0.00053
 14 Cu    0.01220    0.00646    0.00516
 15 Cu   -0.00094   -0.01610   -0.01182
 16 Cu   -0.00027    0.00460    0.04800
 17 Cu    0.00807   -0.00061    0.03698
 18 Cu    0.00615   -0.00042    0.03523
 19 Cu   -0.00896   -0.00143    0.03948
 20 Cu   -0.01185   -0.04026   -0.01660
 21 Cu   -0.00250    0.01073   -0.05474
 22 Cu   -0.01089    0.01991   -0.06468
 23 Cu    0.00319   -0.00338    0.00051
 24 Cu   -0.00359    0.00291    0.00150
 25 Cu   -0.00184   -0.00505   -0.00080
 26 Cu   -0.00175    0.00472    0.00191
 27 Cu    0.00232    0.00016    0.00034
 28 Cu    0.00444   -0.00374    0.01013
 29 Cu   -0.00623   -0.00062   -0.00109
 30 Cu    0.00186   -0.00218    0.05006
 31 Cu    0.00771    0.00008    0.04406
 32 Cu    0.00599   -0.00058   -0.10618
 33 Cu    0.00525   -0.01722   -0.09233
 34 Cu    0.00656    0.00542   -0.00314
 35 Cu    0.00030   -0.00469    0.00034
 36 Cu   -0.00335    0.00256    0.00082
 37 Cu   -0.01025    0.01027   -0.00078
 38 Cu   -0.00356    0.00056    0.04156
 39 Cu    0.00155    0.00823    0.05559
 40 Cu   -0.00543   -0.00247   -0.07297
 41 Cu   -0.00058   -0.01147   -0.05936
 42 Cu    0.00692    0.00563   -0.03307
 43 Cu   -0.01282   -0.00195    0.00267
 44 Cu   -0.00101   -0.00046    0.00112
 45 Cu   -0.01007   -0.00813    0.00197
 46 Cu    0.00073    0.00082   -0.00314
 47 Cu    0.01261   -0.00022   -0.00906
 48 H    -0.01919    0.04116    0.01200
 49 H     0.01486   -0.01322    0.00285
 50 H    -0.00791   -0.00449    0.01988
 51 H     0.00869   -0.00301    0.00601
 52 H    -0.00019    0.00435    0.00514
 53 H     0.01479    0.01339    0.00246
 54 H     0.00438   -0.00050   -0.00630
 55 H     0.00320    0.00011   -0.00220
 56 H     0.00994   -0.00887   -0.00271
 57 H     0.03546   -0.04621    0.00657
 58 H     0.00153   -0.00310    0.00489
 59 H     0.01605   -0.00100   -0.00903
 60 H     0.04854   -0.00027    0.00063
 61 H    -0.00429    0.00520    0.04264
 62 H     0.02772    0.03361   -0.00469
 63 H     0.00443    0.00780   -0.02197
 64 H    -0.01369   -0.02204   -0.01034
 65 H    -0.00166    0.00506   -0.00247
 66 O     0.01022    0.02719    0.00612
 67 O     0.00306   -0.00387   -0.00784
 68 O    -0.03500   -0.05129    0.03194
 69 O     0.01286    0.02138   -0.01757
 70 O    -0.03311    0.00470   -0.00276
 71 O    -0.04817   -0.00224   -0.04997
 72 O    -0.00333   -0.02260    0.01012
 73 O     0.02166    0.02470    0.01499
 74 Cu    0.00339   -0.00451    0.03648
 75 Cu   -0.00785    0.00144    0.05261
 76 Cu   -0.00204   -0.00409    0.03855
 77 Cu    0.00076    0.00278    0.02938
 78 Cu   -0.01425   -0.01664   -0.07242
 79 Cu    0.00095    0.01939    0.03547
 80 Cu   -0.00242   -0.02315   -0.06996
 81 Cu   -0.01981   -0.01197   -0.07432
 82 Cu    0.00728    0.00173    0.01088
 83 Cu   -0.00559   -0.00031    0.00215
 84 Cu   -0.00463    0.00163    0.00086
 85 Cu   -0.00269    0.00395   -0.00032
 86 Cu   -0.00497   -0.00548   -0.00203
 87 Cu    0.00927    0.01062    0.00161
 88 Cu    0.00524    0.00563    0.00509
 89 Cu   -0.00143   -0.01494   -0.00444
 90 Cu   -0.00098    0.00234    0.04861
 91 Cu    0.00940    0.00075    0.03924
 92 Cu    0.00537    0.00109    0.03710
 93 Cu   -0.00935   -0.00153    0.04431
 94 Cu   -0.00969   -0.04012   -0.00555
 95 Cu    0.00500    0.01287   -0.05582
 96 Cu   -0.01504    0.01967   -0.06908
 97 Cu    0.00509   -0.00407    0.00146
 98 Cu   -0.00241    0.00136    0.00052
 99 Cu    0.00012   -0.00361   -0.00179
100 Cu   -0.00204    0.00140    0.00032
101 Cu   -0.00119    0.00183   -0.00520
102 Cu    0.00120   -0.00555    0.00857
103 Cu   -0.00995    0.00058   -0.00048
104 Cu    0.00034   -0.00169    0.04941
105 Cu    0.00768    0.00124    0.04285
106 Cu    0.00691   -0.00386   -0.08754
107 Cu    0.00382   -0.00869   -0.08932
108 Cu    0.00695    0.00354   -0.00704
109 Cu    0.00212   -0.00190    0.00046
110 Cu   -0.00102    0.00433    0.00746
111 Cu   -0.00907    0.01078   -0.00098
112 Cu   -0.00261    0.00167    0.04022
113 Cu    0.00173    0.00527    0.05466
114 Cu   -0.00297   -0.01270   -0.07274
115 Cu    0.00523   -0.00761   -0.06601
116 Cu    0.00727    0.00375   -0.03106
117 Cu   -0.01185   -0.00200    0.00469
118 Cu   -0.00002    0.00121    0.00141
119 Cu   -0.01497   -0.00876    0.00220
120 Cu   -0.00270   -0.00069    0.00281
121 Cu    0.01389   -0.00048   -0.00291
122 H     0.03900   -0.03604    0.01305
123 H     0.00286   -0.00944    0.04124
124 H    -0.04245    0.00160    0.03808
125 H    -0.02951    0.01326   -0.00055
126 H    -0.00543    0.01262   -0.06042
127 H    -0.03359   -0.03147    0.00154
128 H    -0.01191   -0.02091   -0.01108
129 H    -0.01807    0.01884   -0.00206
130 H    -0.04339    0.04904   -0.01713
131 H     0.00426   -0.00475    0.02176
132 H     0.00598   -0.00098   -0.00104
133 H    -0.00020   -0.00527    0.00117
134 H     0.00280   -0.00243   -0.00977
135 H    -0.00965   -0.03227    0.00337
136 H     0.00323   -0.00380   -0.00515
137 H     0.01376    0.02683    0.00884
138 H     0.01581   -0.01612    0.00589
139 O     0.02079   -0.05058   -0.02426
140 O     0.03078   -0.04246    0.08195
141 O     0.02107    0.01488   -0.00128
142 O     0.05324    0.06722   -0.03863
143 O    -0.03203    0.06832   -0.03413
144 O     0.00433   -0.00373    0.00629
145 O     0.09650   -0.01536    0.03248
146 O    -0.04802    0.00272   -0.01773
147 H    -0.00158   -0.00256    0.00476
148 H    -0.00382   -0.00293    0.00687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144735    1.478072   14.190442    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441406    3.692787   14.180975    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737869    1.481216   14.201454    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011592    3.695761   14.184362    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287577    4.435492   16.342146    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993446    2.199170   16.335395    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.693557    4.443099   16.264935    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434931    2.208749   16.293695    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727020    5.930816   14.194328    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009100    8.145015   14.189928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291968    5.907601   14.207706    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579461    8.152258   14.179264    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577218    6.655814   16.258333    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283006    8.854179   16.281334    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003544    6.652718   16.305743    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290488    1.464589   14.178165    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581294    3.704275   14.178552    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168186    4.445570   16.258324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594378    2.193472   16.299725    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162193    5.930425   14.185200    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440867    8.147073   14.186086    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718754    8.883655   16.271838    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432744    6.664632   16.301702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143112    8.874812   16.274053    ( 0.0000,  0.0000,  0.0000)
  48 H      0.346651    1.772541   19.735229    ( 0.0000,  0.0000,  0.0000)
  49 H      7.420677    2.647802   18.598901    ( 0.0000,  0.0000,  0.0000)
  50 H      6.126949    2.367507   20.130523    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057748    4.561351   19.689235    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191952    4.518304   18.576433    ( 0.0000,  0.0000,  0.0000)
  53 H      0.804096    4.009612   19.680484    ( 0.0000,  0.0000,  0.0000)
  54 H      1.415134    4.902169   18.533793    ( 0.0000,  0.0000,  0.0000)
  55 H      4.700954    1.422052   20.048835    ( 0.0000,  0.0000,  0.0000)
  56 H      4.626474    3.156346   20.055246    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368044    6.179191   19.664911    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566208    6.905967   18.578143    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799241    6.848365   19.997596    ( 0.0000,  0.0000,  0.0000)
  60 H      3.057683    9.029266   19.665469    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209102    8.881956   18.583308    ( 0.0000,  0.0000,  0.0000)
  62 H      0.797869    8.467132   19.709333    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361671    9.351007   18.543078    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888065    5.938372   20.282174    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823999    7.516000   20.294869    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578926    2.584773   19.597097    ( 0.0000,  0.0000,  0.0000)
  67 O      4.066036    4.455648   19.577353    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336968    0.398611   19.559931    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127190    2.297749   20.443328    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745448    6.925948   19.567914    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065449    8.960254   19.578814    ( 0.0000,  0.0000,  0.0000)
  72 O      1.355840    4.856469   19.548016    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359218    6.744436   20.643685    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855583    1.480272   14.187222    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151834    3.694312   14.183215    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449825    1.481667   14.201509    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.726876    3.694400   14.180593    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.001264    4.433907   16.344387    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.701876    2.197214   16.337394    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412491    4.443368   16.250565    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.147798    2.209636   16.294373    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442815    5.933204   14.191436    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722243    8.146596   14.192213    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006704    5.907397   14.212358    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290817    8.150437   14.185232    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290040    6.652641   16.283856    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996041    8.849907   16.295980    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.718523    6.653580   16.313194    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.002298    1.461646   14.183502    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292025    3.700328   14.175748    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881879    4.445773   16.269508    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.302206    2.192143   16.305520    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875674    5.928534   14.186637    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.154311    8.150002   14.181818    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.432248    8.884990   16.277337    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.151353    6.671189   16.288695    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856089    8.878568   16.263699    ( 0.0000,  0.0000,  0.0000)
 122 H      8.130293    1.719272   19.687125    ( 0.0000,  0.0000,  0.0000)
 123 H     15.025072    2.626351   18.632340    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624246    2.507394   20.191941    ( 0.0000,  0.0000,  0.0000)
 125 H     10.330005    4.595116   19.767135    ( 0.0000,  0.0000,  0.0000)
 126 H     11.638073    4.465221   18.532161    ( 0.0000,  0.0000,  0.0000)
 127 H      8.610419    3.909410   19.863262    ( 0.0000,  0.0000,  0.0000)
 128 H     12.296593    1.598999   20.101041    ( 0.0000,  0.0000,  0.0000)
 129 H     12.046767    3.496313   19.937572    ( 0.0000,  0.0000,  0.0000)
 130 H      8.687245    5.568197   19.822738    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070994    7.069893   18.553067    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837359    6.734817   20.057091    ( 0.0000,  0.0000,  0.0000)
 133 H     10.754809    8.977786   19.661696    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917104    8.902241   18.579816    ( 0.0000,  0.0000,  0.0000)
 135 H      8.548978    8.403993   19.667164    ( 0.0000,  0.0000,  0.0000)
 136 H      9.120529    9.332002   18.526655    ( 0.0000,  0.0000,  0.0000)
 137 H     12.356588    5.815375   20.033338    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335835    7.516459   20.094101    ( 0.0000,  0.0000,  0.0000)
 139 O     15.208128    2.613898   19.625314    ( 0.0000,  0.0000,  0.0000)
 140 O     11.554024    4.475139   19.545373    ( 0.0000,  0.0000,  0.0000)
 141 O      9.080291    0.369818   19.539647    ( 0.0000,  0.0000,  0.0000)
 142 O     12.636820    2.493375   20.440081    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184031    7.007369   19.562097    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770720    8.903997   19.583138    ( 0.0000,  0.0000,  0.0000)
 145 O      9.199962    4.710804   20.086756    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828830    6.651778   20.431915    ( 0.0000,  0.0000,  0.0000)
 147 H      6.319338    2.920836   17.229650    ( 0.0000,  0.0000,  0.0000)
 148 H     14.019155    2.918301   17.223551    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:12:27  -3.28   +inf  -544.309706    3             
iter:   2  01:13:16  -4.00  -2.94  -544.288403    3             
iter:   3  01:14:06  -4.85  -3.02  -544.258638    3             
iter:   4  01:14:55  -4.66  -3.33  -544.255100    3             
iter:   5  01:15:45  -4.98  -3.48  -544.253380    3             
iter:   6  01:16:34  -5.56  -3.70  -544.252737    3             
iter:   7  01:17:24  -5.43  -3.77  -544.252335    2             
iter:   8  01:18:13  -5.85  -3.99  -544.252464    2             
iter:   9  01:19:03  -5.76  -4.14  -544.252013    2             
iter:  10  01:19:52  -6.55  -4.28  -544.252083    2             
iter:  11  01:20:42  -7.13  -4.41  -544.252070    2             
iter:  12  01:21:31  -7.11  -4.43  -544.252065    2             
iter:  13  01:22:20  -7.45  -4.60  -544.252061    2             

Converged after 13 iterations.

Dipole moment: (92.968046, -16.548396, 0.986582) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.609996
Potential:     +914.720650
External:        +0.000000
XC:            -256.758657
Entropy (-ST):   -1.013561
Local:          +21.902722
--------------------------
Free energy:   -544.758841
Extrapolated:  -544.252061

Fermi level: -1.90657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02475    0.38263
  0   593     -1.97684    0.33439
  0   594     -1.89323    0.23335
  0   595     -1.87118    0.20622

  1   592     -2.03578    0.39225
  1   593     -2.02546    0.38327
  1   594     -1.98747    0.34595
  1   595     -1.86029    0.19317


No gap

Forces in eV/Ang:
  0 Cu    0.00199   -0.00810    0.03174
  1 Cu   -0.00839    0.00172    0.05269
  2 Cu   -0.00002   -0.00736    0.03737
  3 Cu    0.00194    0.00288    0.03013
  4 Cu   -0.01080   -0.01669   -0.08292
  5 Cu    0.00140    0.01001    0.04203
  6 Cu   -0.00746   -0.00902   -0.06867
  7 Cu   -0.02964   -0.01853   -0.08549
  8 Cu    0.00768   -0.00317    0.06761
  9 Cu   -0.00485   -0.00441   -0.01389
 10 Cu   -0.00668   -0.00549    0.01983
 11 Cu    0.00374    0.00096    0.02865
 12 Cu   -0.00963    0.02432   -0.02709
 13 Cu   -0.00091   -0.00121   -0.01923
 14 Cu    0.05648    0.00299    0.00759
 15 Cu   -0.01874   -0.05847   -0.01368
 16 Cu   -0.00064    0.00682    0.04714
 17 Cu    0.00861    0.00012    0.03592
 18 Cu    0.00618    0.00128    0.03376
 19 Cu   -0.00936   -0.00091    0.03869
 20 Cu   -0.01450   -0.03953   -0.01190
 21 Cu   -0.00420    0.01349   -0.05632
 22 Cu   -0.01218    0.02611   -0.07047
 23 Cu    0.00433   -0.01442   -0.01426
 24 Cu    0.01006    0.01242   -0.01332
 25 Cu    0.00264   -0.00882    0.00648
 26 Cu   -0.00118    0.01063   -0.01337
 27 Cu    0.01468   -0.01819    0.01436
 28 Cu    0.01840    0.00133    0.01691
 29 Cu   -0.00892   -0.01572    0.01435
 30 Cu    0.00161   -0.00434    0.04836
 31 Cu    0.00856   -0.00054    0.04252
 32 Cu    0.00252   -0.00732   -0.11780
 33 Cu    0.00709   -0.01141   -0.10340
 34 Cu    0.02718    0.01920    0.03653
 35 Cu    0.00237   -0.01545    0.04188
 36 Cu   -0.02165    0.00150   -0.00317
 37 Cu   -0.03215    0.01848    0.00074
 38 Cu   -0.00253    0.00244    0.04043
 39 Cu    0.00224    0.00860    0.05513
 40 Cu   -0.00680    0.00146   -0.06661
 41 Cu   -0.00424   -0.01032   -0.05826
 42 Cu    0.00564    0.00826   -0.03121
 43 Cu   -0.03005   -0.00925   -0.00691
 44 Cu   -0.00526    0.00763   -0.02511
 45 Cu   -0.01137   -0.00311    0.00988
 46 Cu    0.00181    0.01447    0.02402
 47 Cu    0.02021    0.03276   -0.00186
 48 H     0.01836   -0.01166    0.01276
 49 H     0.02879    0.00532   -0.00508
 50 H    -0.02273   -0.00506   -0.00179
 51 H     0.06645   -0.01399   -0.00739
 52 H     0.01506   -0.00615   -0.02480
 53 H    -0.01201   -0.02396    0.02352
 54 H     0.01105    0.00658    0.03963
 55 H     0.00024   -0.01063   -0.00755
 56 H     0.01844   -0.03641    0.00790
 57 H    -0.04275    0.05404   -0.00509
 58 H     0.00031   -0.00543   -0.00753
 59 H    -0.05012   -0.00577    0.03368
 60 H    -0.08080    0.00607    0.00091
 61 H     0.00352   -0.00389   -0.07204
 62 H    -0.07778   -0.10901    0.02984
 63 H    -0.00423    0.00703    0.10933
 64 H     0.03690    0.05694    0.02592
 65 H    -0.00409    0.00897   -0.00190
 66 O     0.08075   -0.10651    0.00097
 67 O    -0.07859    0.01328    0.04617
 68 O     0.09752    0.10252   -0.14197
 69 O     0.02902    0.07964   -0.02492
 70 O     0.06347    0.00232   -0.04032
 71 O     0.09143    0.00032    0.07632
 72 O     0.01468    0.01458   -0.05622
 73 O    -0.04131   -0.06508   -0.03177
 74 Cu    0.00301   -0.00633    0.03513
 75 Cu   -0.00942    0.00091    0.05187
 76 Cu   -0.00155   -0.00615    0.03704
 77 Cu    0.00112    0.00238    0.02763
 78 Cu   -0.01766   -0.01411   -0.07504
 79 Cu    0.00534    0.01429    0.02851
 80 Cu   -0.00643   -0.02167   -0.07705
 81 Cu   -0.02528   -0.01748   -0.08005
 82 Cu    0.01297   -0.00164    0.06826
 83 Cu   -0.00672   -0.00572   -0.00702
 84 Cu   -0.00832   -0.00969    0.02023
 85 Cu    0.00089    0.00261    0.02871
 86 Cu   -0.01223    0.03437   -0.03417
 87 Cu   -0.01095   -0.00545   -0.02132
 88 Cu    0.04962    0.00605    0.00699
 89 Cu   -0.01910   -0.05690   -0.01295
 90 Cu   -0.00181    0.00454    0.04880
 91 Cu    0.00972    0.00131    0.03933
 92 Cu    0.00497    0.00257    0.03566
 93 Cu   -0.01023   -0.00095    0.04424
 94 Cu   -0.01211   -0.03991    0.00131
 95 Cu    0.00365    0.01661   -0.05599
 96 Cu   -0.01596    0.02584   -0.07073
 97 Cu    0.00888   -0.01381   -0.01163
 98 Cu    0.01217    0.00805   -0.01125
 99 Cu    0.00441   -0.00324    0.00741
100 Cu   -0.00633    0.00241   -0.01299
101 Cu    0.00898   -0.01499   -0.00341
102 Cu    0.01594   -0.00384    0.01255
103 Cu   -0.01129   -0.01202    0.00603
104 Cu   -0.00058   -0.00390    0.04855
105 Cu    0.00833    0.00084    0.04211
106 Cu    0.00296   -0.00989   -0.09640
107 Cu    0.00611   -0.00342   -0.10288
108 Cu    0.02475    0.01399    0.02468
109 Cu    0.00322   -0.00850    0.03710
110 Cu   -0.01995    0.00764    0.00645
111 Cu   -0.01271    0.00769   -0.00806
112 Cu   -0.00191    0.00350    0.03795
113 Cu    0.00185    0.00592    0.05347
114 Cu   -0.00407   -0.00760   -0.06869
115 Cu    0.00193   -0.00645   -0.06397
116 Cu    0.00687    0.00676   -0.03083
117 Cu   -0.02345   -0.01205    0.00051
118 Cu   -0.00067    0.00963   -0.02329
119 Cu   -0.01491   -0.00602    0.01037
120 Cu   -0.00696    0.01071    0.02812
121 Cu    0.02162    0.02431    0.00174
122 H    -0.01629    0.07998   -0.00642
123 H     0.00810   -0.00190    0.03840
124 H     0.08190    0.02473   -0.00777
125 H    -0.04400   -0.00990    0.02937
126 H     0.00907   -0.01926    0.10806
127 H     0.05447    0.06377    0.01728
128 H     0.02407    0.09749    0.04134
129 H    -0.00554   -0.01361   -0.01473
130 H     0.03600   -0.07517    0.03005
131 H    -0.01173    0.00538   -0.04274
132 H    -0.03171   -0.00088    0.01097
133 H    -0.03357   -0.00007    0.00312
134 H     0.00457   -0.00312   -0.01423
135 H     0.01292    0.03077    0.00892
136 H     0.00443    0.00787    0.00189
137 H     0.00331    0.00517    0.00786
138 H     0.00409   -0.01507    0.00517
139 O    -0.03989    0.01517   -0.05157
140 O    -0.03211    0.09749   -0.14667
141 O    -0.01800   -0.06513   -0.01048
142 O    -0.08264   -0.14829   -0.01260
143 O     0.06188   -0.08891    0.05823
144 O     0.04436    0.01836    0.00792
145 O    -0.07174    0.02447   -0.01589
146 O     0.04098    0.01595   -0.02183
147 H    -0.00808    0.00641   -0.00735
148 H    -0.00639    0.00711    0.00054

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.145577    1.476846   14.196430    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443440    3.690820   14.180110    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738408    1.478669   14.202556    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013367    3.694739   14.185592    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287057    4.441192   16.336407    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990028    2.197260   16.331209    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698166    4.442159   16.264298    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432476    2.203593   16.294074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728088    5.929502   14.193715    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012081    8.145686   14.188727    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293596    5.908248   14.207841    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581589    8.152130   14.177967    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581775    6.654619   16.259722    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286673    8.852969   16.282038    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004405    6.652498   16.307276    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293727    1.465230   14.182016    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583224    3.703008   14.182351    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169985    4.444742   16.257314    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589812    2.196106   16.301188    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162548    5.928761   14.184610    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441848    8.146277   14.184248    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720549    8.881340   16.272879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435082    6.665279   16.305807    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145276    8.876895   16.275763    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343493    1.772478   19.727101    ( 0.0000,  0.0000,  0.0000)
  49 H      7.417056    2.653931   18.590539    ( 0.0000,  0.0000,  0.0000)
  50 H      6.125122    2.369071   20.118724    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056165    4.561253   19.685479    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194432    4.513698   18.577400    ( 0.0000,  0.0000,  0.0000)
  53 H      0.800621    4.009234   19.679831    ( 0.0000,  0.0000,  0.0000)
  54 H      1.413644    4.902903   18.533658    ( 0.0000,  0.0000,  0.0000)
  55 H      4.699337    1.422865   20.050474    ( 0.0000,  0.0000,  0.0000)
  56 H      4.623411    3.154877   20.058751    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366600    6.179177   19.664594    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566536    6.907158   18.578819    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799712    6.849170   19.999535    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056048    9.028484   19.664558    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209918    8.881292   18.582507    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794620    8.467302   19.710810    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360043    9.350662   18.543849    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888693    5.938292   20.281784    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823465    7.515151   20.294886    ( 0.0000,  0.0000,  0.0000)
  66 O      7.567119    2.583521   19.589669    ( 0.0000,  0.0000,  0.0000)
  67 O      4.063553    4.456379   19.578360    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337450    0.399944   19.558312    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127590    2.298855   20.442531    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747000    6.927839   19.568351    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066595    8.959617   19.580378    ( 0.0000,  0.0000,  0.0000)
  72 O      1.353213    4.856044   19.546733    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358584    6.743036   20.642946    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856684    1.479351   14.193562    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.153563    3.692360   14.182953    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450231    1.478928   14.202954    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.728339    3.693280   14.181943    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.001424    4.439661   16.337988    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.699217    2.195303   16.333478    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.417120    4.442682   16.249761    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145170    2.204600   16.294839    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444110    5.931990   14.190841    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725327    8.147126   14.191269    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008323    5.908209   14.212345    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292502    8.149991   14.184014    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294815    6.651562   16.284565    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999974    8.848376   16.297099    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719666    6.653438   16.314204    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005207    1.461978   14.186686    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293823    3.699245   14.178880    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883465    4.445381   16.269885    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.299740    2.193535   16.306214    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.876439    5.926612   14.186687    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.155570    8.149283   14.180131    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434175    8.882776   16.278565    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153050    6.671738   16.292732    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857899    8.880352   16.265364    ( 0.0000,  0.0000,  0.0000)
 122 H      8.121063    1.723484   19.679331    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026584    2.631869   18.623016    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626680    2.507483   20.179271    ( 0.0000,  0.0000,  0.0000)
 125 H     10.337371    4.590708   19.765045    ( 0.0000,  0.0000,  0.0000)
 126 H     11.642035    4.458317   18.535346    ( 0.0000,  0.0000,  0.0000)
 127 H      8.610352    3.912003   19.856364    ( 0.0000,  0.0000,  0.0000)
 128 H     12.295055    1.598073   20.102290    ( 0.0000,  0.0000,  0.0000)
 129 H     12.049595    3.486289   19.941905    ( 0.0000,  0.0000,  0.0000)
 130 H      8.690944    5.564872   19.823740    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070025    7.070706   18.553261    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837962    6.734311   20.056956    ( 0.0000,  0.0000,  0.0000)
 133 H     10.753311    8.979424   19.661276    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917571    8.902788   18.580726    ( 0.0000,  0.0000,  0.0000)
 135 H      8.546399    8.408427   19.668367    ( 0.0000,  0.0000,  0.0000)
 136 H      9.118790    9.334884   18.527066    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357275    5.813861   20.033848    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335872    7.514661   20.095366    ( 0.0000,  0.0000,  0.0000)
 139 O     15.203050    2.614546   19.617539    ( 0.0000,  0.0000,  0.0000)
 140 O     11.553147    4.475200   19.544594    ( 0.0000,  0.0000,  0.0000)
 141 O      9.078403    0.372088   19.539722    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638269    2.489752   20.439659    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184601    7.005499   19.563490    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770259    8.905770   19.584055    ( 0.0000,  0.0000,  0.0000)
 145 O      9.199509    4.708214   20.081763    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830752    6.650685   20.431787    ( 0.0000,  0.0000,  0.0000)
 147 H      6.311561    2.928233   17.222757    ( 0.0000,  0.0000,  0.0000)
 148 H     14.014546    2.925354   17.217398    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:23:46  -3.66   +inf  -544.279409    3             
iter:   2  01:24:35  -4.40  -3.13  -544.269910    3             
iter:   3  01:25:25  -5.23  -3.22  -544.259676    3             
iter:   4  01:26:14  -5.18  -3.51  -544.258305    3             
iter:   5  01:27:04  -5.36  -3.65  -544.257116    3             
iter:   6  01:27:53  -5.93  -3.86  -544.256933    2             
iter:   7  01:28:43  -6.34  -3.94  -544.256909    2             
iter:   8  01:29:32  -6.17  -4.11  -544.257012    2             
iter:   9  01:30:21  -6.91  -4.37  -544.256940    2             
iter:  10  01:31:11  -7.12  -4.38  -544.256841    2             
iter:  11  01:32:00  -7.12  -4.56  -544.256815    2             
iter:  12  01:32:50  -7.44  -4.67  -544.256790    2             

Converged after 12 iterations.

Dipole moment: (92.685033, -16.426782, 0.988446) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.502627
Potential:     +914.674558
External:        +0.000000
XC:            -256.822450
Entropy (-ST):   -1.013316
Local:          +21.900387
--------------------------
Free energy:   -544.763447
Extrapolated:  -544.256790

Fermi level: -1.90616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02441    0.38270
  0   593     -1.97738    0.33544
  0   594     -1.89287    0.23341
  0   595     -1.87012    0.20543

  1   592     -2.03591    0.39271
  1   593     -2.02533    0.38352
  1   594     -1.98736    0.34627
  1   595     -1.86078    0.19422


No gap

Forces in eV/Ang:
  0 Cu    0.00169   -0.00605    0.03323
  1 Cu   -0.00756    0.00201    0.05275
  2 Cu   -0.00084   -0.00558    0.03755
  3 Cu    0.00121    0.00302    0.03045
  4 Cu   -0.00775   -0.01895   -0.08332
  5 Cu   -0.00130    0.01388    0.04518
  6 Cu   -0.00365   -0.01053   -0.06234
  7 Cu   -0.02462   -0.01407   -0.08093
  8 Cu    0.00646    0.00033    0.02660
  9 Cu   -0.00636    0.00008   -0.00392
 10 Cu   -0.00478    0.00068    0.00717
 11 Cu   -0.00163    0.00283    0.00657
 12 Cu   -0.00495    0.00265   -0.00888
 13 Cu    0.00910    0.00527   -0.00495
 14 Cu    0.02209    0.00476    0.00859
 15 Cu   -0.00663   -0.02774   -0.00918
 16 Cu   -0.00000    0.00458    0.04734
 17 Cu    0.00864   -0.00030    0.03737
 18 Cu    0.00590   -0.00046    0.03488
 19 Cu   -0.00898   -0.00105    0.03995
 20 Cu   -0.01239   -0.03948   -0.01567
 21 Cu   -0.00262    0.01157   -0.05539
 22 Cu   -0.01069    0.02165   -0.06651
 23 Cu    0.00261   -0.00493   -0.00353
 24 Cu   -0.00043    0.00521   -0.00175
 25 Cu   -0.00127   -0.00561   -0.00031
 26 Cu   -0.00185    0.00640   -0.00320
 27 Cu    0.00341   -0.00418    0.00140
 28 Cu    0.00636   -0.00251    0.00955
 29 Cu   -0.00932   -0.00501    0.00194
 30 Cu    0.00217   -0.00231    0.04997
 31 Cu    0.00816   -0.00018    0.04302
 32 Cu    0.00560   -0.00215   -0.11027
 33 Cu    0.00562   -0.01590   -0.09668
 34 Cu    0.01221    0.00866    0.00549
 35 Cu    0.00125   -0.00771    0.00800
 36 Cu   -0.00882    0.00157    0.00329
 37 Cu   -0.01978    0.01188    0.00177
 38 Cu   -0.00331    0.00058    0.04114
 39 Cu    0.00138    0.00835    0.05619
 40 Cu   -0.00614   -0.00082   -0.07243
 41 Cu   -0.00152   -0.01093   -0.05969
 42 Cu    0.00631    0.00638   -0.03359
 43 Cu   -0.01773   -0.00308    0.00049
 44 Cu   -0.00223    0.00184   -0.00480
 45 Cu   -0.01287   -0.00588    0.00269
 46 Cu   -0.00127    0.00578    0.00532
 47 Cu    0.01496    0.00990   -0.00539
 48 H    -0.01059    0.02577    0.00528
 49 H     0.01746   -0.00079   -0.00667
 50 H    -0.01592   -0.00387    0.00485
 51 H     0.02466   -0.00602   -0.00087
 52 H     0.00656   -0.00269   -0.00443
 53 H     0.00367    0.00117    0.00930
 54 H     0.00590    0.00317    0.00786
 55 H     0.00176   -0.00450   -0.00212
 56 H     0.01019   -0.01669    0.00412
 57 H     0.00968   -0.01370    0.00200
 58 H     0.00165   -0.00314    0.00104
 59 H    -0.00488   -0.00241    0.00685
 60 H     0.00539    0.00102   -0.00046
 61 H    -0.00171    0.00177    0.00559
 62 H    -0.00758   -0.01112    0.00756
 63 H     0.00141    0.00689    0.02018
 64 H     0.00284    0.00269    0.00054
 65 H    -0.00293    0.00556   -0.00217
 66 O     0.04597   -0.00427    0.00856
 67 O    -0.02406    0.00611    0.01425
 68 O     0.01013   -0.00610   -0.02426
 69 O     0.02848    0.03710   -0.01035
 70 O    -0.00082   -0.00179   -0.01283
 71 O    -0.00641    0.00246   -0.01055
 72 O     0.00337   -0.01303   -0.00880
 73 O     0.00194   -0.00426    0.00115
 74 Cu    0.00328   -0.00452    0.03669
 75 Cu   -0.00821    0.00115    0.05171
 76 Cu   -0.00190   -0.00429    0.03847
 77 Cu    0.00085    0.00276    0.02884
 78 Cu   -0.01593   -0.01638   -0.07322
 79 Cu    0.00178    0.01846    0.03353
 80 Cu   -0.00429   -0.02303   -0.07204
 81 Cu   -0.02222   -0.01319   -0.07651
 82 Cu    0.00992    0.00041    0.02351
 83 Cu   -0.00585   -0.00085   -0.00300
 84 Cu   -0.00546   -0.00134    0.00458
 85 Cu   -0.00286    0.00335    0.00671
 86 Cu   -0.00482    0.00844   -0.01000
 87 Cu    0.00477    0.00393   -0.00413
 88 Cu    0.01958    0.00574    0.00675
 89 Cu   -0.00340   -0.02613   -0.00999
 90 Cu   -0.00125    0.00230    0.04787
 91 Cu    0.00955    0.00106    0.03941
 92 Cu    0.00499    0.00102    0.03697
 93 Cu   -0.00969   -0.00108    0.04459
 94 Cu   -0.01113   -0.03946   -0.00452
 95 Cu    0.00406    0.01375   -0.05565
 96 Cu   -0.01554    0.02129   -0.07021
 97 Cu    0.00476   -0.00552   -0.00298
 98 Cu    0.00012    0.00333   -0.00171
 99 Cu   -0.00046   -0.00338    0.00045
100 Cu   -0.00468    0.00204   -0.00191
101 Cu    0.00138   -0.00284   -0.00111
102 Cu    0.00630   -0.00455    0.00992
103 Cu   -0.00895   -0.00317    0.00013
104 Cu    0.00009   -0.00188    0.04911
105 Cu    0.00766    0.00095    0.04160
106 Cu    0.00540   -0.00519   -0.09136
107 Cu    0.00490   -0.00769   -0.09364
108 Cu    0.01058    0.00629    0.00120
109 Cu    0.00135   -0.00413    0.00973
110 Cu   -0.00557    0.00540    0.00417
111 Cu   -0.00964    0.00836   -0.00015
112 Cu   -0.00219    0.00171    0.03992
113 Cu    0.00175    0.00549    0.05521
114 Cu   -0.00321   -0.01070   -0.07183
115 Cu    0.00377   -0.00698   -0.06546
116 Cu    0.00678    0.00441   -0.03115
117 Cu   -0.01428   -0.00354    0.00165
118 Cu   -0.00012    0.00340   -0.00618
119 Cu   -0.01253   -0.00745    0.00071
120 Cu   -0.00310    0.00327    0.00552
121 Cu    0.01602    0.00566   -0.00703
122 H     0.01408    0.00615    0.00074
123 H     0.00694   -0.00151    0.03227
124 H    -0.00316    0.00935    0.01282
125 H    -0.03541    0.00315    0.01086
126 H     0.00402   -0.00406   -0.00549
127 H    -0.00503   -0.00083    0.00051
128 H    -0.00022    0.01639    0.00885
129 H    -0.01441    0.00787   -0.00519
130 H    -0.01514    0.00734   -0.00101
131 H    -0.00094   -0.00090    0.00127
132 H    -0.00673   -0.00167    0.00279
133 H    -0.01296   -0.00288    0.00109
134 H     0.00309   -0.00282   -0.01095
135 H    -0.00399   -0.00917    0.00679
136 H     0.00327    0.00228   -0.00271
137 H     0.01188    0.01912    0.00902
138 H     0.01183   -0.01761    0.00650
139 O     0.00291   -0.02891   -0.03246
140 O     0.02492   -0.00676    0.01440
141 O     0.01405   -0.01008   -0.00092
142 O     0.02303   -0.00716   -0.01330
143 O    -0.00029    0.01585   -0.00565
144 O     0.01433    0.00150    0.00976
145 O     0.05328   -0.00874    0.02141
146 O    -0.01801    0.00594   -0.01820
147 H    -0.00625    0.00161   -0.00309
148 H    -0.00642    0.00157    0.00092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145874    1.477244   14.196971    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442279    3.691392   14.180083    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737911    1.479507   14.202882    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012682    3.695267   14.185613    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286789    4.439875   16.337312    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991718    2.198128   16.332057    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698648    4.442845   16.265405    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432691    2.202640   16.293269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728020    5.929487   14.193623    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011156    8.145988   14.189025    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293003    5.907535   14.207747    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580820    8.152767   14.178130    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580697    6.654675   16.259382    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286118    8.853030   16.282744    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003305    6.652218   16.307003    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293871    1.465779   14.181210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582805    3.702677   14.181729    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168799    4.445106   16.258050    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589295    2.196384   16.301168    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160861    5.928995   14.184894    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441374    8.146588   14.184442    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718907    8.881465   16.272779    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434267    6.665628   16.305084    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145998    8.877075   16.274841    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343820    1.774084   19.729544    ( 0.0000,  0.0000,  0.0000)
  49 H      7.419574    2.652233   18.591228    ( 0.0000,  0.0000,  0.0000)
  50 H      6.124470    2.368537   20.122102    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057981    4.560834   19.686446    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194335    4.514682   18.576707    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801491    4.008912   19.680784    ( 0.0000,  0.0000,  0.0000)
  54 H      1.414535    4.902911   18.534106    ( 0.0000,  0.0000,  0.0000)
  55 H      4.700357    1.423083   20.050313    ( 0.0000,  0.0000,  0.0000)
  56 H      4.625069    3.154313   20.058034    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367014    6.179108   19.664658    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566451    6.906538   18.577971    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799139    6.848729   19.999600    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056228    9.028826   19.664787    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209569    8.881607   18.582870    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794660    8.466050   19.711063    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360584    9.351351   18.545358    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889130    5.939090   20.282187    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823451    7.515770   20.294750    ( 0.0000,  0.0000,  0.0000)
  66 O      7.574279    2.584504   19.593566    ( 0.0000,  0.0000,  0.0000)
  67 O      4.063225    4.456737   19.579235    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338534    0.399510   19.556616    ( 0.0000,  0.0000,  0.0000)
  69 O      5.129380    2.299934   20.441892    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746789    6.926914   19.567988    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066398    8.960232   19.579503    ( 0.0000,  0.0000,  0.0000)
  72 O      1.354438    4.855754   19.546588    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358457    6.742525   20.642945    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857222    1.479670   14.193668    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.152539    3.692861   14.182795    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449712    1.479650   14.202916    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.727626    3.693877   14.181960    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.000995    4.438807   16.339034    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.700442    2.196105   16.334321    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.417465    4.443411   16.250759    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145752    2.203800   16.293844    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444148    5.931887   14.190790    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724396    8.147298   14.191493    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007765    5.907635   14.212376    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291599    8.150352   14.184311    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293542    6.651704   16.284317    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999405    8.848386   16.297766    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.718558    6.653270   16.313935    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005288    1.462415   14.185742    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293422    3.699156   14.178659    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882650    4.445971   16.270208    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.299520    2.193847   16.306177    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874945    5.926886   14.186854    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.155198    8.149688   14.180120    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.432616    8.882699   16.278235    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152326    6.671856   16.291969    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858800    8.880215   16.264211    ( 0.0000,  0.0000,  0.0000)
 122 H      8.125271    1.722236   19.681389    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026496    2.630208   18.625648    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626611    2.508326   20.183411    ( 0.0000,  0.0000,  0.0000)
 125 H     10.332422    4.591979   19.766669    ( 0.0000,  0.0000,  0.0000)
 126 H     11.641272    4.459741   18.536024    ( 0.0000,  0.0000,  0.0000)
 127 H      8.610598    3.911661   19.858383    ( 0.0000,  0.0000,  0.0000)
 128 H     12.295777    1.600307   20.103023    ( 0.0000,  0.0000,  0.0000)
 129 H     12.047581    3.489839   19.940231    ( 0.0000,  0.0000,  0.0000)
 130 H      8.689569    5.565119   19.823860    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070029    7.070522   18.552190    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836874    6.734292   20.057287    ( 0.0000,  0.0000,  0.0000)
 133 H     10.753234    8.978658   19.661482    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917692    8.902376   18.580106    ( 0.0000,  0.0000,  0.0000)
 135 H      8.547007    8.406785   19.668555    ( 0.0000,  0.0000,  0.0000)
 136 H      9.119550    9.334346   18.526359    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357798    5.815332   20.034249    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336769    7.513683   20.095535    ( 0.0000,  0.0000,  0.0000)
 139 O     15.204780    2.612671   19.619805    ( 0.0000,  0.0000,  0.0000)
 140 O     11.555524    4.475114   19.543708    ( 0.0000,  0.0000,  0.0000)
 141 O      9.079970    0.370223   19.540135    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638678    2.488760   20.439342    ( 0.0000,  0.0000,  0.0000)
 143 O     15.185420    7.005843   19.563956    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770938    8.905511   19.584123    ( 0.0000,  0.0000,  0.0000)
 145 O      9.202290    4.709210   20.084639    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829525    6.652087   20.430503    ( 0.0000,  0.0000,  0.0000)
 147 H      6.313053    2.926383   17.224320    ( 0.0000,  0.0000,  0.0000)
 148 H     14.015152    2.923595   17.219020    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:34:15  -4.35   +inf  -544.265867    3             
iter:   2  01:35:05  -4.92  -3.38  -544.262063    3             
iter:   3  01:35:54  -5.63  -3.48  -544.258767    2             
iter:   4  01:36:44  -5.26  -3.74  -544.257262    3             
iter:   5  01:37:33  -5.95  -3.95  -544.256928    2             
iter:   6  01:38:23  -6.11  -4.02  -544.256759    2             
iter:   7  01:39:12  -6.36  -4.19  -544.256839    2             
iter:   8  01:40:01  -6.63  -4.36  -544.256800    2             
iter:   9  01:40:51  -6.93  -4.50  -544.256828    2             
iter:  10  01:41:40  -7.14  -4.47  -544.256747    2             
iter:  11  01:42:30  -7.64  -4.70  -544.256714    2             

Converged after 11 iterations.

Dipole moment: (92.846427, -16.481494, 0.991674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.289929
Potential:     +914.523487
External:        +0.000000
XC:            -256.897789
Entropy (-ST):   -1.013370
Local:          +21.914202
--------------------------
Free energy:   -544.763399
Extrapolated:  -544.256714

Fermi level: -1.90452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02246    0.38242
  0   593     -1.97596    0.33568
  0   594     -1.89111    0.23326
  0   595     -1.86853    0.20549

  1   592     -2.03406    0.39253
  1   593     -2.02368    0.38351
  1   594     -1.98567    0.34622
  1   595     -1.85892    0.19396


No gap

Forces in eV/Ang:
  0 Cu    0.00186   -0.00660    0.03344
  1 Cu   -0.00786    0.00201    0.05377
  2 Cu   -0.00045   -0.00587    0.03862
  3 Cu    0.00145    0.00284    0.03173
  4 Cu   -0.00871   -0.01859   -0.08128
  5 Cu   -0.00148    0.01381    0.04722
  6 Cu   -0.00530   -0.00974   -0.06371
  7 Cu   -0.02615   -0.01431   -0.07900
  8 Cu    0.00158   -0.00116    0.02126
  9 Cu   -0.00059    0.00215    0.00103
 10 Cu    0.00191   -0.00141    0.00649
 11 Cu   -0.00157   -0.00103    0.00927
 12 Cu   -0.00559    0.01189   -0.00956
 13 Cu   -0.00840   -0.00377   -0.00854
 14 Cu    0.01300   -0.00159    0.00861
 15 Cu   -0.00489   -0.01660    0.00166
 16 Cu   -0.00028    0.00509    0.04803
 17 Cu    0.00837   -0.00018    0.03696
 18 Cu    0.00611   -0.00010    0.03535
 19 Cu   -0.00913   -0.00098    0.03983
 20 Cu   -0.01339   -0.03953   -0.01306
 21 Cu   -0.00341    0.01156   -0.05595
 22 Cu   -0.01158    0.02185   -0.06714
 23 Cu   -0.00322   -0.00519   -0.00365
 24 Cu    0.00457    0.00608   -0.00145
 25 Cu   -0.00023   -0.00041    0.00248
 26 Cu   -0.00225    0.00388   -0.00331
 27 Cu    0.00349   -0.00379    0.00572
 28 Cu    0.00323   -0.00329    0.00930
 29 Cu   -0.00586   -0.00075    0.00729
 30 Cu    0.00187   -0.00273    0.04973
 31 Cu    0.00817   -0.00023    0.04392
 32 Cu    0.00638   -0.00237   -0.10989
 33 Cu    0.00539   -0.01646   -0.09612
 34 Cu    0.00853    0.00545    0.01334
 35 Cu    0.00155   -0.00551    0.01497
 36 Cu   -0.00084   -0.00233    0.00409
 37 Cu   -0.00858    0.00585    0.00339
 38 Cu   -0.00314    0.00085    0.04217
 39 Cu    0.00178    0.00851    0.05641
 40 Cu   -0.00617   -0.00045   -0.06879
 41 Cu   -0.00261   -0.01057   -0.05757
 42 Cu    0.00518    0.00758   -0.03071
 43 Cu   -0.00891   -0.00355   -0.00150
 44 Cu   -0.00183   -0.00188   -0.01194
 45 Cu   -0.00043   -0.00328    0.00823
 46 Cu    0.00001    0.00221    0.01198
 47 Cu    0.00392    0.00935    0.00270
 48 H     0.05211   -0.06651    0.01811
 49 H     0.04485   -0.00807    0.11509
 50 H     0.05471    0.00585   -0.01388
 51 H    -0.04402    0.00160    0.00599
 52 H    -0.00316   -0.00300    0.04703
 53 H     0.01313    0.01285    0.00187
 54 H     0.00654    0.00021   -0.00875
 55 H     0.01014    0.00301   -0.00066
 56 H     0.00170    0.01597   -0.00924
 57 H     0.01083   -0.01190    0.00098
 58 H     0.00270   -0.00411    0.01267
 59 H     0.00228   -0.00345   -0.00006
 60 H    -0.01121    0.00226   -0.00307
 61 H     0.00358   -0.00068   -0.03818
 62 H     0.02406    0.03248   -0.01228
 63 H     0.00040    0.00668   -0.07679
 64 H    -0.02603   -0.04344   -0.02091
 65 H     0.01400   -0.02033    0.00769
 66 O     0.02322   -0.01553   -0.13996
 67 O     0.06594   -0.00959   -0.05857
 68 O    -0.01633   -0.05528    0.10204
 69 O    -0.06103   -0.02080    0.01833
 70 O    -0.00686   -0.01068   -0.01688
 71 O     0.02020    0.00630    0.05140
 72 O    -0.01941   -0.01844    0.01257
 73 O     0.01403    0.07857    0.01067
 74 Cu    0.00316   -0.00495    0.03655
 75 Cu   -0.00839    0.00113    0.05287
 76 Cu   -0.00195   -0.00451    0.03845
 77 Cu    0.00064    0.00252    0.02929
 78 Cu   -0.01598   -0.01592   -0.07233
 79 Cu    0.00198    0.01823    0.03346
 80 Cu   -0.00458   -0.02195   -0.07229
 81 Cu   -0.02263   -0.01370   -0.07535
 82 Cu    0.00296    0.00014    0.02258
 83 Cu   -0.00144    0.00094    0.00345
 84 Cu    0.00191   -0.00288    0.00675
 85 Cu   -0.00166   -0.00124    0.01005
 86 Cu   -0.00415    0.01168   -0.00920
 87 Cu   -0.00445   -0.00379   -0.01017
 88 Cu    0.01256    0.00060   -0.00049
 89 Cu   -0.00467   -0.01536   -0.00401
 90 Cu   -0.00119    0.00281    0.04951
 91 Cu    0.00975    0.00105    0.04016
 92 Cu    0.00506    0.00142    0.03697
 93 Cu   -0.00979   -0.00097    0.04477
 94 Cu   -0.01105   -0.03960   -0.00164
 95 Cu    0.00444    0.01389   -0.05625
 96 Cu   -0.01558    0.02127   -0.07016
 97 Cu   -0.00121   -0.00505   -0.00282
 98 Cu    0.00526    0.00510   -0.00182
 99 Cu    0.00029    0.00048    0.00135
100 Cu   -0.00320    0.00179   -0.00396
101 Cu    0.00322   -0.00100    0.00814
102 Cu    0.00700   -0.00249    0.01143
103 Cu   -0.00472   -0.00048    0.00409
104 Cu    0.00003   -0.00228    0.04982
105 Cu    0.00810    0.00091    0.04347
106 Cu    0.00741   -0.00568   -0.08977
107 Cu    0.00458   -0.00811   -0.09469
108 Cu    0.00745    0.00383    0.00944
109 Cu    0.00127   -0.00317    0.01251
110 Cu   -0.00003    0.00257    0.00460
111 Cu   -0.00335    0.00334    0.00270
112 Cu   -0.00246    0.00201    0.03975
113 Cu    0.00171    0.00576    0.05460
114 Cu   -0.00373   -0.01022   -0.06951
115 Cu    0.00353   -0.00690   -0.06397
116 Cu    0.00616    0.00568   -0.02894
117 Cu   -0.00790   -0.00396    0.00060
118 Cu   -0.00023   -0.00152   -0.01154
119 Cu    0.00124   -0.00531    0.00698
120 Cu   -0.00234   -0.00116    0.01078
121 Cu    0.00420    0.00633    0.00337
122 H     0.02719    0.00959    0.00856
123 H     0.00847   -0.00703    0.04038
124 H     0.02103   -0.00369    0.00521
125 H    -0.02141    0.00753    0.00500
126 H     0.01669   -0.00906   -0.06105
127 H     0.04721    0.02766    0.02050
128 H    -0.02224   -0.07602   -0.02798
129 H    -0.00366    0.00977   -0.01601
130 H     0.02554   -0.01415    0.01212
131 H     0.00662   -0.00454    0.04831
132 H     0.00013    0.00429    0.00127
133 H     0.01626   -0.00406   -0.00206
134 H    -0.00081   -0.00141    0.01649
135 H     0.00494   -0.00114    0.00132
136 H     0.00175   -0.00506    0.03575
137 H    -0.01040   -0.01452   -0.01038
138 H    -0.03370    0.05824   -0.02616
139 O    -0.06588    0.08855   -0.05311
140 O    -0.02663    0.02042    0.07060
141 O    -0.00441   -0.01758   -0.04200
142 O    -0.00036    0.10302    0.03346
143 O    -0.01178    0.00897   -0.05680
144 O    -0.01252    0.00562   -0.02613
145 O    -0.08589   -0.00629    0.00429
146 O     0.06032   -0.04714    0.05009
147 H    -0.00459    0.00370    0.00715
148 H    -0.00476    0.00487    0.00386

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.145722    1.477041   14.196695    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442871    3.691100   14.180096    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738165    1.479079   14.202716    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013031    3.694998   14.185602    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286926    4.440547   16.336851    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990856    2.197685   16.331624    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698402    4.442495   16.264840    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432581    2.203126   16.293680    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728055    5.929494   14.193670    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011628    8.145834   14.188873    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293306    5.907899   14.207795    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581212    8.152442   14.178047    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581247    6.654647   16.259556    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286401    8.852999   16.282384    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003866    6.652361   16.307142    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293797    1.465499   14.181621    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583019    3.702846   14.182046    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169404    4.444920   16.257674    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589558    2.196242   16.301178    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161722    5.928875   14.184749    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441616    8.146430   14.184343    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719744    8.881401   16.272830    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434683    6.665450   16.305453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145630    8.876983   16.275311    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343653    1.773265   19.728298    ( 0.0000,  0.0000,  0.0000)
  49 H      7.418289    2.653099   18.590877    ( 0.0000,  0.0000,  0.0000)
  50 H      6.124803    2.368809   20.120379    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057055    4.561048   19.685953    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194385    4.514180   18.577061    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801047    4.009077   19.680298    ( 0.0000,  0.0000,  0.0000)
  54 H      1.414080    4.902907   18.533878    ( 0.0000,  0.0000,  0.0000)
  55 H      4.699836    1.422972   20.050395    ( 0.0000,  0.0000,  0.0000)
  56 H      4.624223    3.154600   20.058400    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366803    6.179143   19.664625    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566494    6.906855   18.578404    ( 0.0000,  0.0000,  0.0000)
  59 H      6.799431    6.848954   19.999567    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056136    9.028652   19.664670    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209747    8.881447   18.582685    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794640    8.466689   19.710934    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360308    9.350999   18.544588    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888907    5.938683   20.281981    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823458    7.515454   20.294819    ( 0.0000,  0.0000,  0.0000)
  66 O      7.570626    2.584002   19.591578    ( 0.0000,  0.0000,  0.0000)
  67 O      4.063393    4.456554   19.578789    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337981    0.399731   19.557482    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128467    2.299383   20.442218    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746896    6.927386   19.568173    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066498    8.959918   19.579949    ( 0.0000,  0.0000,  0.0000)
  72 O      1.353813    4.855902   19.546662    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358522    6.742786   20.642945    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856947    1.479507   14.193614    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.153061    3.692605   14.182876    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449977    1.479282   14.202935    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.727990    3.693572   14.181951    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.001214    4.439243   16.338500    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.699817    2.195696   16.333891    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.417289    4.443039   16.250250    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145455    2.204208   16.294352    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444128    5.931939   14.190816    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724871    8.147210   14.191379    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008050    5.907927   14.212360    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292060    8.150168   14.184159    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294191    6.651632   16.284444    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999696    8.848381   16.297426    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.719123    6.653356   16.314073    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005247    1.462192   14.186224    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293627    3.699201   14.178772    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.883066    4.445670   16.270044    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.299632    2.193688   16.306196    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.875707    5.926746   14.186769    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.155388    8.149482   14.180126    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.433412    8.882739   16.278403    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152696    6.671796   16.292358    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858341    8.880285   16.264799    ( 0.0000,  0.0000,  0.0000)
 122 H      8.123124    1.722873   19.680339    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026541    2.631055   18.624305    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626646    2.507896   20.181299    ( 0.0000,  0.0000,  0.0000)
 125 H     10.334947    4.591331   19.765841    ( 0.0000,  0.0000,  0.0000)
 126 H     11.641661    4.459015   18.535678    ( 0.0000,  0.0000,  0.0000)
 127 H      8.610473    3.911835   19.857353    ( 0.0000,  0.0000,  0.0000)
 128 H     12.295409    1.599167   20.102649    ( 0.0000,  0.0000,  0.0000)
 129 H     12.048609    3.488028   19.941085    ( 0.0000,  0.0000,  0.0000)
 130 H      8.690270    5.564993   19.823799    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070027    7.070616   18.552736    ( 0.0000,  0.0000,  0.0000)
 132 H     13.837429    6.734302   20.057118    ( 0.0000,  0.0000,  0.0000)
 133 H     10.753273    8.979049   19.661377    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917630    8.902586   18.580422    ( 0.0000,  0.0000,  0.0000)
 135 H      8.546697    8.407622   19.668459    ( 0.0000,  0.0000,  0.0000)
 136 H      9.119162    9.334621   18.526720    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357531    5.814582   20.034044    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336311    7.514182   20.095449    ( 0.0000,  0.0000,  0.0000)
 139 O     15.203897    2.613628   19.618649    ( 0.0000,  0.0000,  0.0000)
 140 O     11.554311    4.475158   19.544160    ( 0.0000,  0.0000,  0.0000)
 141 O      9.079171    0.371174   19.539924    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638469    2.489266   20.439503    ( 0.0000,  0.0000,  0.0000)
 143 O     15.185002    7.005667   19.563718    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770592    8.905643   19.584088    ( 0.0000,  0.0000,  0.0000)
 145 O      9.200871    4.708702   20.083171    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830151    6.651372   20.431158    ( 0.0000,  0.0000,  0.0000)
 147 H      6.312292    2.927327   17.223523    ( 0.0000,  0.0000,  0.0000)
 148 H     14.014843    2.924493   17.218192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:43:55  -4.91   +inf  -544.260699    3             
iter:   2  01:44:44  -5.21  -3.56  -544.259863    3             
iter:   3  01:45:34  -6.02  -3.66  -544.257683    2             
iter:   4  01:46:23  -6.08  -4.02  -544.257402    3             
iter:   5  01:47:13  -6.40  -4.23  -544.257396    2             
iter:   6  01:48:02  -6.86  -4.30  -544.257375    2             
iter:   7  01:48:52  -7.15  -4.44  -544.257325    2             
iter:   8  01:49:41  -7.11  -4.60  -544.257290    2             
iter:   9  01:50:31  -7.56  -4.78  -544.257261    2             

Converged after 9 iterations.

Dipole moment: (92.764095, -16.452959, 0.991279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.214038
Potential:     +914.443341
External:        +0.000000
XC:            -256.872175
Entropy (-ST):   -1.013401
Local:          +21.892311
--------------------------
Free energy:   -544.763962
Extrapolated:  -544.257261

Fermi level: -1.90548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02363    0.38261
  0   593     -1.97675    0.33550
  0   594     -1.89220    0.23343
  0   595     -1.86951    0.20551

  1   592     -2.03513    0.39262
  1   593     -2.02466    0.38354
  1   594     -1.98667    0.34625
  1   595     -1.86000    0.19411


No gap

Forces in eV/Ang:
  0 Cu    0.00207   -0.00701    0.03158
  1 Cu   -0.00774    0.00186    0.05200
  2 Cu    0.00048   -0.00624    0.03674
  3 Cu    0.00228    0.00260    0.02989
  4 Cu   -0.00775   -0.01853   -0.08344
  5 Cu   -0.00094    0.01369    0.04534
  6 Cu   -0.00469   -0.00981   -0.06434
  7 Cu   -0.02550   -0.01409   -0.08170
  8 Cu    0.00453   -0.00031    0.02363
  9 Cu   -0.00450    0.00056   -0.00324
 10 Cu   -0.00315   -0.00001    0.00607
 11 Cu   -0.00090    0.00153    0.00771
 12 Cu   -0.00392    0.00457   -0.00901
 13 Cu    0.00729    0.00304   -0.00658
 14 Cu    0.02123    0.00328    0.00451
 15 Cu   -0.00448   -0.02311   -0.01041
 16 Cu   -0.00030    0.00551    0.04632
 17 Cu    0.00856   -0.00012    0.03496
 18 Cu    0.00661    0.00036    0.03347
 19 Cu   -0.00906   -0.00103    0.03801
 20 Cu   -0.01319   -0.03997   -0.01645
 21 Cu   -0.00292    0.01156   -0.05720
 22 Cu   -0.01190    0.02160   -0.06855
 23 Cu    0.00011   -0.00511   -0.00437
 24 Cu    0.00080    0.00539   -0.00290
 25 Cu   -0.00134   -0.00445    0.00104
 26 Cu   -0.00177    0.00555   -0.00327
 27 Cu    0.00300   -0.00442    0.00393
 28 Cu    0.00744   -0.00119    0.00997
 29 Cu   -0.00579   -0.00483    0.00366
 30 Cu    0.00205   -0.00314    0.04793
 31 Cu    0.00828   -0.00047    0.04198
 32 Cu    0.00574   -0.00205   -0.11187
 33 Cu    0.00557   -0.01620   -0.09641
 34 Cu    0.01092    0.00872    0.00918
 35 Cu    0.00011   -0.00705    0.01201
 36 Cu   -0.00626    0.00201   -0.00347
 37 Cu   -0.01479    0.00928    0.00002
 38 Cu   -0.00234    0.00139    0.04032
 39 Cu    0.00261    0.00866    0.05441
 40 Cu   -0.00569   -0.00063   -0.07170
 41 Cu   -0.00197   -0.01083   -0.06058
 42 Cu    0.00634    0.00702   -0.03347
 43 Cu   -0.01537   -0.00282   -0.00088
 44 Cu   -0.00307    0.00098   -0.00829
 45 Cu   -0.00593   -0.00508    0.00269
 46 Cu   -0.00058    0.00349    0.00368
 47 Cu    0.01034    0.00843   -0.00838
 48 H     0.01972   -0.02053    0.01029
 49 H     0.02802   -0.00299    0.05314
 50 H     0.01981    0.00201   -0.00533
 51 H    -0.00931   -0.00217    0.00313
 52 H     0.00155   -0.00310    0.02123
 53 H     0.00847    0.00680    0.00554
 54 H     0.00611    0.00116   -0.00012
 55 H     0.00510   -0.00178   -0.00138
 56 H     0.00550    0.00074   -0.00150
 57 H     0.00959   -0.01260    0.00313
 58 H     0.00209   -0.00336    0.00729
 59 H    -0.00042   -0.00320    0.00306
 60 H    -0.00243    0.00209   -0.00176
 61 H     0.00114    0.00070   -0.01533
 62 H     0.00739    0.01077   -0.00229
 63 H     0.00063    0.00677   -0.02715
 64 H    -0.01193   -0.02027   -0.00952
 65 H     0.00487   -0.00794    0.00287
 66 O     0.03656   -0.01111   -0.05634
 67 O     0.01725   -0.00104   -0.01759
 68 O    -0.00141   -0.02375    0.03233
 69 O    -0.01779    0.01167   -0.00174
 70 O    -0.00243   -0.00442   -0.01532
 71 O     0.00751    0.00337    0.01871
 72 O    -0.00426   -0.01363    0.00269
 73 O     0.00651    0.03076    0.00350
 74 Cu    0.00200   -0.00512    0.03449
 75 Cu   -0.00936    0.00102    0.05100
 76 Cu   -0.00183   -0.00504    0.03621
 77 Cu    0.00038    0.00221    0.02708
 78 Cu   -0.01587   -0.01601   -0.07398
 79 Cu    0.00177    0.01824    0.03196
 80 Cu   -0.00433   -0.02219   -0.07237
 81 Cu   -0.02260   -0.01315   -0.07685
 82 Cu    0.00713    0.00027    0.02414
 83 Cu   -0.00449   -0.00073   -0.00105
 84 Cu   -0.00326   -0.00215    0.00529
 85 Cu   -0.00118    0.00197    0.00725
 86 Cu   -0.00457    0.00807   -0.01414
 87 Cu    0.00148    0.00087   -0.00832
 88 Cu    0.01594    0.00338    0.00187
 89 Cu   -0.00750   -0.02414   -0.00880
 90 Cu   -0.00162    0.00320    0.04774
 91 Cu    0.01005    0.00111    0.03842
 92 Cu    0.00426    0.00164    0.03496
 93 Cu   -0.01061   -0.00104    0.04304
 94 Cu   -0.01100   -0.04000   -0.00353
 95 Cu    0.00440    0.01380   -0.05675
 96 Cu   -0.01578    0.02123   -0.07029
 97 Cu    0.00313   -0.00511   -0.00371
 98 Cu    0.00245    0.00349   -0.00276
 99 Cu    0.00034   -0.00211    0.00081
100 Cu   -0.00342    0.00156   -0.00350
101 Cu    0.00208   -0.00310   -0.00703
102 Cu    0.00518   -0.00381    0.00458
103 Cu   -0.00746   -0.00156   -0.00162
104 Cu   -0.00032   -0.00248    0.04806
105 Cu    0.00827    0.00083    0.04174
106 Cu    0.00669   -0.00515   -0.09075
107 Cu    0.00421   -0.00790   -0.09546
108 Cu    0.01035    0.00624    0.00380
109 Cu    0.00091   -0.00349    0.01073
110 Cu   -0.00785    0.00318    0.00310
111 Cu   -0.00936    0.00739   -0.00427
112 Cu   -0.00247    0.00241    0.03768
113 Cu    0.00109    0.00591    0.05240
114 Cu   -0.00373   -0.01040   -0.07325
115 Cu    0.00339   -0.00694   -0.06666
116 Cu    0.00646    0.00501   -0.03208
117 Cu   -0.01288   -0.00354    0.00139
118 Cu   -0.00056    0.00242   -0.00798
119 Cu   -0.01026   -0.00589    0.00001
120 Cu   -0.00588    0.00372    0.00632
121 Cu    0.01025    0.00716   -0.00320
122 H     0.01741    0.00892    0.00559
123 H     0.00784   -0.00479    0.03564
124 H     0.00801    0.00010    0.00721
125 H    -0.02941    0.00571    0.00843
126 H     0.01115   -0.00708   -0.03220
127 H     0.02149    0.01081    0.00981
128 H    -0.00908   -0.03048   -0.00895
129 H    -0.00838    0.00944   -0.01113
130 H     0.00692   -0.00096    0.00510
131 H     0.00202   -0.00235    0.02516
132 H    -0.00131    0.00185    0.00213
133 H     0.00085   -0.00323    0.00098
134 H     0.00191   -0.00221    0.00314
135 H     0.00034   -0.00469    0.00417
136 H     0.00214   -0.00129    0.01587
137 H    -0.00030    0.00171   -0.00081
138 H    -0.01164    0.02090   -0.00972
139 O    -0.02862    0.02236   -0.03893
140 O    -0.00560    0.01043    0.03653
141 O     0.00606   -0.01339   -0.01865
142 O     0.00408    0.04366    0.00552
143 O    -0.00450    0.01277   -0.02321
144 O     0.00383    0.00347   -0.00299
145 O    -0.02068   -0.00776    0.01224
146 O     0.01679   -0.01695    0.00881
147 H    -0.00615    0.00321    0.00007
148 H    -0.00569    0.00349    0.00233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146507    1.477742   14.200168    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440394    3.692115   14.179522    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736994    1.480538   14.203982    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011785    3.696026   14.186602    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285914    4.438806   16.337730    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994247    2.199421   16.332629    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701270    4.444082   16.267040    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432368    2.199210   16.291232    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727874    5.929022   14.192948    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010088    8.146885   14.188938    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292120    5.906168   14.207874    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579649    8.154069   14.177830    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579644    6.654232   16.259360    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286018    8.852900   16.284247    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001271    6.651332   16.307098    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295059    1.467369   14.181329    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582203    3.701588   14.182316    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166627    4.445904   16.258360    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587187    2.197530   16.301260    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157278    5.929073   14.185027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440425    8.147234   14.183701    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716284    8.881246   16.272842    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433135    6.666711   16.304673    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147726    8.878295   16.272880    ( 0.0000,  0.0000,  0.0000)
  48 H      0.346997    1.773006   19.733762    ( 0.0000,  0.0000,  0.0000)
  49 H      7.425397    2.649810   18.597008    ( 0.0000,  0.0000,  0.0000)
  50 H      6.125936    2.368225   20.125831    ( 0.0000,  0.0000,  0.0000)
  51 H      3.058401    4.560201   19.688033    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194195    4.515738   18.577880    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803199    4.008739   19.682572    ( 0.0000,  0.0000,  0.0000)
  54 H      1.416371    4.903057   18.534537    ( 0.0000,  0.0000,  0.0000)
  55 H      4.702496    1.423792   20.050291    ( 0.0000,  0.0000,  0.0000)
  56 H      4.627621    3.154154   20.056806    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367890    6.178594   19.664939    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566478    6.905418   18.577140    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798391    6.847861   19.999991    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055763    9.029549   19.664939    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209253    8.882048   18.581462    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795270    8.465345   19.711113    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361308    9.352867   18.544453    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888657    5.938378   20.281913    ( 0.0000,  0.0000,  0.0000)
  65 H      4.824003    7.515640   20.294939    ( 0.0000,  0.0000,  0.0000)
  66 O      7.586596    2.585519   19.594140    ( 0.0000,  0.0000,  0.0000)
  67 O      4.065496    4.457125   19.578625    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340161    0.396816   19.557686    ( 0.0000,  0.0000,  0.0000)
  69 O      5.129418    2.300912   20.441008    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746507    6.925119   19.566442    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067410    8.961548   19.580707    ( 0.0000,  0.0000,  0.0000)
  72 O      1.355745    4.854645   19.546736    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358635    6.744702   20.643049    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.858404    1.480133   14.196337    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150816    3.693372   14.182249    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448749    1.480341   14.203475    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.726654    3.694776   14.182883    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.999851    4.438627   16.339133    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.701876    2.197125   16.334681    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.419457    4.444724   16.251968    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145603    2.200466   16.291647    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444422    5.931329   14.190211    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723481    8.147870   14.191340    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007082    5.906675   14.212661    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290098    8.150946   14.184190    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292163    6.651503   16.283347    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999100    8.847957   16.298685    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.716372    6.652821   16.313479    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006336    1.463648   14.185170    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292914    3.698712   14.179639    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880808    4.447177   16.270562    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298347    2.194793   16.305763    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871848    5.926937   14.187038    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.154608    8.150582   14.179127    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429715    8.882149   16.277720    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.150801    6.672643   16.291700    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.860723    8.880869   16.262422    ( 0.0000,  0.0000,  0.0000)
 122 H      8.133024    1.720734   19.684678    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026760    2.627643   18.630731    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628150    2.509390   20.189060    ( 0.0000,  0.0000,  0.0000)
 125 H     10.323305    4.594045   19.769686    ( 0.0000,  0.0000,  0.0000)
 126 H     11.641259    4.460918   18.534905    ( 0.0000,  0.0000,  0.0000)
 127 H      8.613672    3.912623   19.862062    ( 0.0000,  0.0000,  0.0000)
 128 H     12.296042    1.600458   20.103219    ( 0.0000,  0.0000,  0.0000)
 129 H     12.044220    3.495463   19.936857    ( 0.0000,  0.0000,  0.0000)
 130 H      8.689339    5.564251   19.824896    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070139    7.070131   18.552682    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835191    6.734451   20.057924    ( 0.0000,  0.0000,  0.0000)
 133 H     10.753822    8.977402   19.661863    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917965    8.901648   18.580182    ( 0.0000,  0.0000,  0.0000)
 135 H      8.547931    8.404487   19.669122    ( 0.0000,  0.0000,  0.0000)
 136 H      9.120707    9.333533   18.526876    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358102    5.816798   20.034454    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336568    7.514741   20.094704    ( 0.0000,  0.0000,  0.0000)
 139 O     15.203798    2.613655   19.621529    ( 0.0000,  0.0000,  0.0000)
 140 O     11.557979    4.476356   19.544751    ( 0.0000,  0.0000,  0.0000)
 141 O      9.082547    0.366134   19.538969    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638470    2.491074   20.439939    ( 0.0000,  0.0000,  0.0000)
 143 O     15.186718    7.006442   19.563074    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771547    8.905696   19.583367    ( 0.0000,  0.0000,  0.0000)
 145 O      9.201802    4.710589   20.089237    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830464    6.652540   20.430113    ( 0.0000,  0.0000,  0.0000)
 147 H      6.315052    2.923892   17.226200    ( 0.0000,  0.0000,  0.0000)
 148 H     14.015949    2.921284   17.221195    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:51:56  -3.82   +inf  -544.287609    3             
iter:   2  01:52:45  -4.32  -3.11  -544.276124    3             
iter:   3  01:53:35  -5.13  -3.22  -544.262060    2             
iter:   4  01:54:24  -4.71  -3.53  -544.259513    3             
iter:   5  01:55:14  -5.58  -3.78  -544.258912    2             
iter:   6  01:56:03  -5.50  -3.83  -544.258205    3             
iter:   7  01:56:53  -5.73  -3.99  -544.258581    2             
iter:   8  01:57:42  -6.34  -4.15  -544.258286    2             
iter:   9  01:58:32  -6.48  -4.24  -544.258259    2             
iter:  10  01:59:21  -6.57  -4.28  -544.258095    2             
iter:  11  02:00:11  -7.23  -4.51  -544.258059    2             
iter:  12  02:01:00  -7.16  -4.61  -544.258024    2             
iter:  13  02:01:49  -7.91  -4.81  -544.258025    2             

Converged after 13 iterations.

Dipole moment: (93.122563, -16.725979, 1.002475) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1222.969435
Potential:     +914.263237
External:        +0.000000
XC:            -256.957520
Entropy (-ST):   -1.013493
Local:          +21.912439
--------------------------
Free energy:   -544.764771
Extrapolated:  -544.258025

Fermi level: -1.90044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.01799    0.38207
  0   593     -1.97246    0.33632
  0   594     -1.88686    0.23305
  0   595     -1.86467    0.20576

  1   592     -2.02972    0.39231
  1   593     -2.01958    0.38349
  1   594     -1.98142    0.34603
  1   595     -1.85456    0.19363


No gap

Forces in eV/Ang:
  0 Cu    0.00168   -0.00740    0.03267
  1 Cu   -0.00772    0.00253    0.05382
  2 Cu   -0.00059   -0.00658    0.03817
  3 Cu    0.00136    0.00319    0.03175
  4 Cu   -0.00806   -0.01821   -0.07914
  5 Cu   -0.00348    0.01652    0.05008
  6 Cu   -0.00607   -0.00789   -0.06262
  7 Cu   -0.02598   -0.01159   -0.07583
  8 Cu   -0.00711   -0.00225   -0.00687
  9 Cu    0.00755    0.00405    0.01181
 10 Cu    0.01315   -0.00261   -0.00126
 11 Cu   -0.00092   -0.00841    0.00260
 12 Cu    0.00223    0.01807   -0.00601
 13 Cu   -0.02520   -0.01532   -0.01219
 14 Cu   -0.01387   -0.01337   -0.00413
 15 Cu    0.00283    0.01590    0.01098
 16 Cu   -0.00024    0.00530    0.04840
 17 Cu    0.00874   -0.00044    0.03659
 18 Cu    0.00623    0.00039    0.03477
 19 Cu   -0.00944   -0.00139    0.03927
 20 Cu   -0.01373   -0.04059   -0.01278
 21 Cu   -0.00251    0.00958   -0.05820
 22 Cu   -0.01330    0.01917   -0.06786
 23 Cu   -0.01355   -0.00017   -0.00065
 24 Cu    0.00858    0.00510    0.00338
 25 Cu   -0.00033    0.00834    0.00167
 26 Cu   -0.00090   -0.00066    0.00056
 27 Cu    0.00042    0.00212    0.00455
 28 Cu    0.00288   -0.00217    0.00173
 29 Cu    0.00491    0.00683    0.00410
 30 Cu    0.00219   -0.00311    0.04927
 31 Cu    0.00842    0.00007    0.04437
 32 Cu    0.00965    0.00100   -0.10702
 33 Cu    0.00269   -0.01900   -0.09351
 34 Cu   -0.00199   -0.00237    0.01185
 35 Cu    0.00095   -0.00005    0.00987
 36 Cu    0.01696   -0.00681   -0.00107
 37 Cu    0.01365   -0.00564    0.00015
 38 Cu   -0.00328    0.00161    0.04170
 39 Cu    0.00165    0.00835    0.05542
 40 Cu   -0.00794   -0.00057   -0.07000
 41 Cu   -0.00326   -0.01059   -0.05982
 42 Cu    0.00269    0.00902   -0.03141
 43 Cu    0.00901   -0.00042   -0.00380
 44 Cu   -0.00131   -0.00872   -0.01380
 45 Cu    0.02177   -0.00138    0.00757
 46 Cu   -0.00251   -0.00901    0.00491
 47 Cu   -0.01720   -0.00174    0.01031
 48 H    -0.03175    0.04798   -0.00087
 49 H     0.03594    0.00046   -0.02913
 50 H     0.02770    0.01188   -0.00993
 51 H     0.01542   -0.00134   -0.00361
 52 H     0.00942    0.00181   -0.02757
 53 H    -0.00449   -0.00798   -0.00796
 54 H     0.00134   -0.00859   -0.01501
 55 H    -0.01622   -0.03333   -0.02028
 56 H    -0.02409    0.06001   -0.03204
 57 H    -0.00589    0.01578   -0.00661
 58 H    -0.00806   -0.00522   -0.01655
 59 H     0.02162    0.00118   -0.02006
 60 H     0.02863   -0.00029    0.00047
 61 H    -0.00212    0.00683    0.04256
 62 H    -0.00213   -0.01154   -0.01306
 63 H    -0.00451   -0.00613   -0.00536
 64 H     0.02242    0.04233    0.01548
 65 H    -0.02814    0.04272   -0.02118
 66 O     0.00980   -0.03876    0.04185
 67 O    -0.02275   -0.00624    0.03761
 68 O     0.00221    0.03517    0.01871
 69 O     0.04254   -0.03428    0.05004
 70 O    -0.02011   -0.01771    0.04408
 71 O    -0.01700    0.00316   -0.04462
 72 O     0.00823    0.01832    0.02933
 73 O     0.00925   -0.09137    0.00065
 74 Cu    0.00301   -0.00560    0.03575
 75 Cu   -0.00858    0.00131    0.05239
 76 Cu   -0.00178   -0.00501    0.03818
 77 Cu    0.00043    0.00256    0.02938
 78 Cu   -0.01597   -0.01555   -0.07102
 79 Cu    0.00011    0.02072    0.03367
 80 Cu   -0.00509   -0.01926   -0.07079
 81 Cu   -0.02324   -0.01248   -0.07409
 82 Cu   -0.00927    0.00001   -0.00018
 83 Cu    0.00539    0.00434    0.01224
 84 Cu    0.01442   -0.00276    0.00036
 85 Cu    0.00025   -0.00895    0.00229
 86 Cu    0.00204    0.00937   -0.00742
 87 Cu   -0.01467   -0.01392   -0.01520
 88 Cu   -0.01358   -0.01020   -0.00697
 89 Cu   -0.00733    0.01301    0.00811
 90 Cu   -0.00105    0.00349    0.04961
 91 Cu    0.00991    0.00078    0.03979
 92 Cu    0.00517    0.00192    0.03637
 93 Cu   -0.00977   -0.00117    0.04437
 94 Cu   -0.01161   -0.04087   -0.00189
 95 Cu    0.00566    0.01291   -0.05827
 96 Cu   -0.01771    0.01922   -0.07129
 97 Cu   -0.01342    0.00107   -0.00191
 98 Cu    0.00830    0.00507    0.00080
 99 Cu   -0.00269    0.00675   -0.00253
100 Cu    0.00072    0.00216   -0.00273
101 Cu    0.00323    0.00406    0.00467
102 Cu    0.00332   -0.00106   -0.00009
103 Cu    0.00323    0.00812    0.00190
104 Cu    0.00008   -0.00297    0.04922
105 Cu    0.00822    0.00120    0.04340
106 Cu    0.01136   -0.00387   -0.08659
107 Cu    0.00197   -0.01069   -0.09318
108 Cu   -0.00211   -0.00173    0.01164
109 Cu   -0.00130   -0.00130    0.00427
110 Cu    0.01012   -0.00945    0.00188
111 Cu    0.00149   -0.00151    0.00322
112 Cu   -0.00271    0.00233    0.03955
113 Cu    0.00167    0.00587    0.05377
114 Cu   -0.00498   -0.01022   -0.07061
115 Cu    0.00330   -0.00714   -0.06638
116 Cu    0.00408    0.00700   -0.02919
117 Cu    0.00674   -0.00079   -0.00333
118 Cu   -0.00063   -0.01197   -0.01327
119 Cu    0.01932   -0.00276    0.00450
120 Cu   -0.00345   -0.00711    0.00624
121 Cu   -0.01897    0.00173    0.01106
122 H     0.03301    0.01249   -0.00334
123 H    -0.01686   -0.00201   -0.07978
124 H    -0.01737   -0.00580   -0.00021
125 H     0.00736    0.01382    0.00609
126 H     0.01843   -0.00893    0.00761
127 H     0.00611   -0.04366   -0.00017
128 H     0.01797   -0.00376    0.00173
129 H     0.02268    0.00601   -0.00696
130 H     0.00624    0.04197   -0.00357
131 H     0.00654   -0.00339    0.01415
132 H     0.03784    0.00625   -0.01353
133 H     0.01703   -0.00259   -0.00663
134 H     0.00262    0.00099   -0.01054
135 H     0.00228   -0.01299   -0.01328
136 H     0.00094   -0.01536   -0.01573
137 H    -0.01612   -0.05158   -0.02211
138 H    -0.01687    0.04920   -0.01802
139 O     0.07902   -0.06139    0.09533
140 O    -0.11787    0.06828   -0.02509
141 O    -0.00745    0.00478    0.03214
142 O    -0.01263   -0.00315    0.00376
143 O     0.00584   -0.02704   -0.00475
144 O    -0.01002   -0.00584    0.01658
145 O    -0.03149    0.01618    0.05781
146 O    -0.00208    0.00396    0.07240
147 H    -0.00996    0.01148    0.01190
148 H    -0.00681    0.01210   -0.00069

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.146206    1.477473   14.198835    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441345    3.691726   14.179742    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737443    1.479978   14.203496    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012263    3.695631   14.186218    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286302    4.439474   16.337392    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992946    2.198755   16.332244    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700169    4.443473   16.266196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432450    2.200713   16.292171    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727943    5.929203   14.193225    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010679    8.146482   14.188913    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292575    5.906832   14.207844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580249    8.153444   14.177913    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580259    6.654391   16.259435    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286165    8.852938   16.283532    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002267    6.651727   16.307115    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294575    1.466651   14.181441    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582516    3.702071   14.182213    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167693    4.445527   16.258097    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588097    2.197036   16.301228    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158984    5.928997   14.184920    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440882    8.146925   14.183948    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717612    8.881306   16.272838    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433729    6.666227   16.304972    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146921    8.877791   16.273813    ( 0.0000,  0.0000,  0.0000)
  48 H      0.345713    1.773105   19.731665    ( 0.0000,  0.0000,  0.0000)
  49 H      7.422669    2.651073   18.594655    ( 0.0000,  0.0000,  0.0000)
  50 H      6.125501    2.368449   20.123739    ( 0.0000,  0.0000,  0.0000)
  51 H      3.057884    4.560526   19.687235    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194268    4.515140   18.577566    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802373    4.008868   19.681699    ( 0.0000,  0.0000,  0.0000)
  54 H      1.415492    4.903000   18.534284    ( 0.0000,  0.0000,  0.0000)
  55 H      4.701475    1.423477   20.050331    ( 0.0000,  0.0000,  0.0000)
  56 H      4.626317    3.154325   20.057418    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367473    6.178805   19.664818    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566484    6.905970   18.577625    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798790    6.848281   19.999828    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055906    9.029205   19.664836    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209442    8.881817   18.581932    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795028    8.465860   19.711044    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360924    9.352150   18.544505    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888753    5.938495   20.281940    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823794    7.515568   20.294893    ( 0.0000,  0.0000,  0.0000)
  66 O      7.580467    2.584937   19.593156    ( 0.0000,  0.0000,  0.0000)
  67 O      4.064689    4.456906   19.578688    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339325    0.397935   19.557608    ( 0.0000,  0.0000,  0.0000)
  69 O      5.129053    2.300325   20.441473    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746656    6.925989   19.567106    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067060    8.960923   19.580416    ( 0.0000,  0.0000,  0.0000)
  72 O      1.355003    4.855127   19.546707    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358592    6.743967   20.643009    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857845    1.479893   14.195292    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.151678    3.693078   14.182490    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449220    1.479934   14.203268    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.727167    3.694314   14.182525    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.000374    4.438863   16.338890    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.701086    2.196576   16.334378    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.418625    4.444078   16.251309    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145546    2.201902   16.292685    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444309    5.931564   14.190443    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724015    8.147617   14.191355    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007453    5.907155   14.212546    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290851    8.150648   14.184178    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292941    6.651552   16.283768    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999329    8.848120   16.298202    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.717428    6.653026   16.313707    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005918    1.463090   14.185574    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293188    3.698900   14.179306    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881674    4.446599   16.270363    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298840    2.194369   16.305929    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873329    5.926864   14.186935    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.154907    8.150159   14.179511    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.431134    8.882375   16.277982    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.151528    6.672318   16.291953    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.859809    8.880645   16.263334    ( 0.0000,  0.0000,  0.0000)
 122 H      8.129225    1.721555   19.683013    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026676    2.628953   18.628265    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627573    2.508816   20.186081    ( 0.0000,  0.0000,  0.0000)
 125 H     10.327773    4.593003   19.768210    ( 0.0000,  0.0000,  0.0000)
 126 H     11.641413    4.460188   18.535202    ( 0.0000,  0.0000,  0.0000)
 127 H      8.612444    3.912321   19.860255    ( 0.0000,  0.0000,  0.0000)
 128 H     12.295799    1.599962   20.103000    ( 0.0000,  0.0000,  0.0000)
 129 H     12.045904    3.492610   19.938479    ( 0.0000,  0.0000,  0.0000)
 130 H      8.689696    5.564536   19.824475    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070096    7.070317   18.552703    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836050    6.734394   20.057614    ( 0.0000,  0.0000,  0.0000)
 133 H     10.753611    8.978034   19.661676    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917836    8.902008   18.580274    ( 0.0000,  0.0000,  0.0000)
 135 H      8.547457    8.405690   19.668868    ( 0.0000,  0.0000,  0.0000)
 136 H      9.120114    9.333950   18.526816    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357883    5.815947   20.034297    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336470    7.514526   20.094990    ( 0.0000,  0.0000,  0.0000)
 139 O     15.203836    2.613645   19.620424    ( 0.0000,  0.0000,  0.0000)
 140 O     11.556571    4.475896   19.544524    ( 0.0000,  0.0000,  0.0000)
 141 O      9.081251    0.368068   19.539336    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638470    2.490380   20.439772    ( 0.0000,  0.0000,  0.0000)
 143 O     15.186060    7.006145   19.563321    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771180    8.905676   19.583644    ( 0.0000,  0.0000,  0.0000)
 145 O      9.201445    4.709864   20.086909    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830344    6.652092   20.430514    ( 0.0000,  0.0000,  0.0000)
 147 H      6.313993    2.925210   17.225173    ( 0.0000,  0.0000,  0.0000)
 148 H     14.015525    2.922515   17.220043    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:03:15  -4.63   +inf  -544.260453    2             
iter:   2  02:04:04  -5.80  -3.78  -544.259398    2             
iter:   3  02:04:54  -6.08  -3.85  -544.258914    2             
iter:   4  02:05:43  -5.56  -3.93  -544.258867    2             
iter:   5  02:06:33  -6.32  -4.12  -544.258691    2             
iter:   6  02:07:22  -6.20  -4.25  -544.258494    2             
iter:   7  02:08:11  -6.76  -4.44  -544.258491    2             
iter:   8  02:09:01  -6.83  -4.52  -544.258488    2             
iter:   9  02:09:50  -7.42  -4.71  -544.258488    2             

Converged after 9 iterations.

Dipole moment: (92.984274, -16.621620, 0.995158) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.453771
Potential:     +914.687670
External:        +0.000000
XC:            -256.882137
Entropy (-ST):   -1.013391
Local:          +21.896445
--------------------------
Free energy:   -544.765184
Extrapolated:  -544.258488

Fermi level: -1.90311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02086    0.38225
  0   593     -1.97485    0.33602
  0   594     -1.88965    0.23321
  0   595     -1.86719    0.20558

  1   592     -2.03249    0.39240
  1   593     -2.02221    0.38346
  1   594     -1.98419    0.34614
  1   595     -1.85743    0.19388


No gap

Forces in eV/Ang:
  0 Cu    0.00145   -0.00585    0.03403
  1 Cu   -0.00792    0.00213    0.05460
  2 Cu   -0.00080   -0.00561    0.03850
  3 Cu    0.00125    0.00314    0.03206
  4 Cu   -0.00851   -0.01823   -0.08011
  5 Cu   -0.00147    0.01618    0.04801
  6 Cu   -0.00620   -0.00989   -0.06343
  7 Cu   -0.02503   -0.01248   -0.07688
  8 Cu   -0.00190   -0.00051    0.00799
  9 Cu    0.00307    0.00310    0.00680
 10 Cu    0.00677   -0.00172    0.00320
 11 Cu   -0.00323   -0.00400    0.00537
 12 Cu   -0.00292    0.01486   -0.00556
 13 Cu   -0.01434   -0.01003   -0.00670
 14 Cu   -0.00173   -0.00453    0.00378
 15 Cu   -0.00001   -0.00101    0.00574
 16 Cu   -0.00004    0.00434    0.04820
 17 Cu    0.00913   -0.00034    0.03754
 18 Cu    0.00550   -0.00075    0.03564
 19 Cu   -0.00939   -0.00114    0.04025
 20 Cu   -0.01343   -0.03902   -0.01167
 21 Cu   -0.00397    0.01024   -0.05626
 22 Cu   -0.01131    0.02039   -0.06666
 23 Cu   -0.00821   -0.00278   -0.00027
 24 Cu    0.00649    0.00531    0.00207
 25 Cu   -0.00096    0.00512    0.00301
 26 Cu   -0.00307    0.00091   -0.00021
 27 Cu    0.00069    0.00045    0.00582
 28 Cu    0.00106   -0.00338    0.00612
 29 Cu   -0.00222    0.00347    0.00756
 30 Cu    0.00226   -0.00193    0.05083
 31 Cu    0.00828   -0.00021    0.04436
 32 Cu    0.00636   -0.00064   -0.10818
 33 Cu    0.00462   -0.01745   -0.09480
 34 Cu    0.00218    0.00046    0.01050
 35 Cu    0.00243   -0.00206    0.01102
 36 Cu    0.00864   -0.00239    0.00280
 37 Cu    0.00020   -0.00021    0.00320
 38 Cu   -0.00309    0.00062    0.04208
 39 Cu    0.00103    0.00822    0.05636
 40 Cu   -0.00762   -0.00085   -0.07077
 41 Cu   -0.00224   -0.01032   -0.05863
 42 Cu    0.00409    0.00706   -0.03096
 43 Cu   -0.00039   -0.00256   -0.00102
 44 Cu   -0.00058   -0.00439   -0.00919
 45 Cu    0.01019   -0.00390    0.00970
 46 Cu   -0.00098   -0.00363    0.01067
 47 Cu   -0.00509    0.00245    0.00838
 48 H    -0.01334    0.02193    0.00038
 49 H     0.03114    0.00169    0.00110
 50 H     0.02139    0.00917   -0.00955
 51 H     0.00477   -0.00133   -0.00209
 52 H     0.00630   -0.00124   -0.00853
 53 H    -0.00061   -0.00209   -0.00459
 54 H     0.00211   -0.00511   -0.00915
 55 H    -0.01004   -0.02344   -0.01325
 56 H    -0.01406    0.03847   -0.01987
 57 H    -0.00075    0.00575   -0.00339
 58 H    -0.00344   -0.00425   -0.00588
 59 H     0.01323   -0.00045   -0.01047
 60 H     0.01679    0.00043    0.00066
 61 H     0.00018    0.00436    0.02125
 62 H     0.00157   -0.00265   -0.00935
 63 H    -0.00290   -0.00291   -0.01327
 64 H     0.00942    0.01780    0.00570
 65 H    -0.01515    0.02350   -0.01151
 66 O     0.03484   -0.01683   -0.00850
 67 O    -0.00606   -0.00340    0.01102
 68 O     0.00387    0.00952    0.02387
 69 O     0.01990   -0.01649    0.02693
 70 O    -0.01034   -0.01479    0.01789
 71 O    -0.00558    0.00426   -0.01800
 72 O     0.00649    0.00389    0.01592
 73 O     0.00810   -0.03698    0.00118
 74 Cu    0.00315   -0.00449    0.03669
 75 Cu   -0.00824    0.00109    0.05320
 76 Cu   -0.00194   -0.00415    0.03850
 77 Cu    0.00056    0.00273    0.02940
 78 Cu   -0.01601   -0.01538   -0.07075
 79 Cu    0.00165    0.02028    0.03383
 80 Cu   -0.00556   -0.02189   -0.07204
 81 Cu   -0.02193   -0.01234   -0.07413
 82 Cu   -0.00141    0.00051    0.01119
 83 Cu    0.00271    0.00308    0.00831
 84 Cu    0.00734   -0.00177    0.00424
 85 Cu   -0.00325   -0.00505    0.00632
 86 Cu   -0.00252    0.01056   -0.00551
 87 Cu   -0.00927   -0.00826   -0.00945
 88 Cu   -0.00036   -0.00483   -0.00200
 89 Cu   -0.00245   -0.00112    0.00163
 90 Cu   -0.00085    0.00256    0.04907
 91 Cu    0.01003    0.00099    0.03989
 92 Cu    0.00487    0.00111    0.03723
 93 Cu   -0.00964   -0.00102    0.04468
 94 Cu   -0.01157   -0.03913   -0.00158
 95 Cu    0.00360    0.01289   -0.05681
 96 Cu   -0.01592    0.01979   -0.07076
 97 Cu   -0.00805   -0.00313   -0.00055
 98 Cu    0.00620    0.00539    0.00036
 99 Cu   -0.00235    0.00376    0.00066
100 Cu   -0.00305    0.00193   -0.00202
101 Cu    0.00365    0.00132    0.00688
102 Cu    0.00351   -0.00052    0.00665
103 Cu   -0.00184    0.00287    0.00512
104 Cu    0.00036   -0.00196    0.05027
105 Cu    0.00828    0.00088    0.04361
106 Cu    0.00760   -0.00424   -0.08877
107 Cu    0.00388   -0.00880   -0.09321
108 Cu    0.00120    0.00101    0.00900
109 Cu    0.00045   -0.00237    0.00851
110 Cu    0.00681   -0.00195    0.00312
111 Cu   -0.00273    0.00062    0.00456
112 Cu   -0.00221    0.00160    0.04005
113 Cu    0.00160    0.00551    0.05477
114 Cu   -0.00505   -0.01080   -0.07027
115 Cu    0.00362   -0.00698   -0.06520
116 Cu    0.00504    0.00530   -0.02838
117 Cu   -0.00098   -0.00256    0.00008
118 Cu   -0.00023   -0.00583   -0.00924
119 Cu    0.00975   -0.00296    0.00584
120 Cu   -0.00333   -0.00477    0.00748
121 Cu   -0.00659    0.00235    0.00637
122 H     0.02343    0.01342   -0.00272
123 H    -0.00695   -0.00024   -0.03723
124 H    -0.00882   -0.00362   -0.00118
125 H    -0.00466    0.00934    0.00772
126 H     0.01700   -0.00928   -0.00669
127 H     0.01010   -0.02555    0.00098
128 H     0.00787   -0.01437   -0.00144
129 H     0.01144    0.00889   -0.00775
130 H     0.00622    0.02749   -0.00086
131 H     0.00477   -0.00286    0.01915
132 H     0.02303    0.00419   -0.00824
133 H     0.01010   -0.00309   -0.00427
134 H     0.00158   -0.00087   -0.00458
135 H     0.00148   -0.00881   -0.00692
136 H     0.00075   -0.00954   -0.00265
137 H    -0.00985   -0.03316   -0.01439
138 H    -0.01539    0.03865   -0.01527
139 O     0.03132   -0.02301    0.03428
140 O    -0.05297    0.03498    0.00245
141 O     0.00366   -0.00259    0.00828
142 O    -0.00011    0.01249    0.01733
143 O     0.00273   -0.00809   -0.01748
144 O    -0.00382   -0.00568    0.00477
145 O    -0.01752    0.00146    0.03648
146 O     0.00880   -0.00698    0.04153
147 H    -0.00908    0.00817    0.00811
148 H    -0.00675    0.00874    0.00015

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu H  Cu|  
 |   H|           H     H            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     1.146771    1.478211   14.202671    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439084    3.693189   14.179885    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736948    1.481418   14.204946    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010618    3.696322   14.187713    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285015    4.438761   16.338025    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995168    2.199649   16.332828    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702581    4.444575   16.268857    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432364    2.197093   16.290435    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726931    5.928522   14.192487    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009688    8.147994   14.189249    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291184    5.905644   14.208143    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578147    8.155114   14.177725    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578383    6.654075   16.259698    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285599    8.852615   16.285944    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999432    6.651065   16.307712    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295811    1.468519   14.181976    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581777    3.700713   14.183354    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165582    4.446226   16.259327    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585953    2.198161   16.301455    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.154477    5.929008   14.185105    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439623    8.147359   14.182463    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715110    8.880958   16.273796    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431916    6.667017   16.305101    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148288    8.879292   16.272314    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348226    1.774491   19.737810    ( 0.0000,  0.0000,  0.0000)
  49 H      7.433080    2.647657   18.600814    ( 0.0000,  0.0000,  0.0000)
  50 H      6.128744    2.368707   20.128883    ( 0.0000,  0.0000,  0.0000)
  51 H      3.060050    4.559531   19.689266    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194654    4.516823   18.576964    ( 0.0000,  0.0000,  0.0000)
  53 H      0.804439    4.007980   19.683674    ( 0.0000,  0.0000,  0.0000)
  54 H      1.418054    4.902603   18.534454    ( 0.0000,  0.0000,  0.0000)
  55 H      4.703185    1.421779   20.048752    ( 0.0000,  0.0000,  0.0000)
  56 H      4.628443    3.157917   20.053586    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368626    6.178736   19.664852    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566286    6.904052   18.576524    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798900    6.847093   19.999248    ( 0.0000,  0.0000,  0.0000)
  60 H      3.057893    9.030105   19.665231    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208999    8.882884   18.582827    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795056    8.462775   19.710548    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361655    9.353635   18.544454    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889628    5.940335   20.282635    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822719    7.518373   20.293773    ( 0.0000,  0.0000,  0.0000)
  66 O      7.600496    2.585083   19.595893    ( 0.0000,  0.0000,  0.0000)
  67 O      4.065759    4.457123   19.580341    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342910    0.397300   19.558547    ( 0.0000,  0.0000,  0.0000)
  69 O      5.132223    2.300090   20.443225    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745270    6.922140   19.566264    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066777    8.963050   19.579316    ( 0.0000,  0.0000,  0.0000)
  72 O      1.358036    4.854620   19.547911    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359405    6.741664   20.643211    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.859102    1.480628   14.198645    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149632    3.694312   14.182703    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448725    1.481001   14.204102    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725439    3.695071   14.184099    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998777    4.438812   16.339416    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.702571    2.197361   16.334451    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.420586    4.445263   16.252912    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145703    2.198456   16.290142    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.443731    5.930678   14.189823    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723108    8.148759   14.191428    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006116    5.906267   14.212872    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288391    8.151616   14.184074    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290922    6.651591   16.283490    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998850    8.847830   16.300185    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714509    6.652765   16.313636    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006898    1.464654   14.185305    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292347    3.698240   14.180888    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879975    4.447910   16.271226    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297399    2.195460   16.305878    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869307    5.926894   14.187174    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.154038    8.150718   14.177657    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428454    8.881660   16.277883    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.149232    6.672556   16.291825    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.861367    8.881344   16.261515    ( 0.0000,  0.0000,  0.0000)
 122 H      8.142092    1.720325   19.687460    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026400    2.625233   18.632986    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628486    2.509991   20.194349    ( 0.0000,  0.0000,  0.0000)
 125 H     10.315313    4.597033   19.772753    ( 0.0000,  0.0000,  0.0000)
 126 H     11.642303    4.461700   18.533493    ( 0.0000,  0.0000,  0.0000)
 127 H      8.616243    3.910131   19.865302    ( 0.0000,  0.0000,  0.0000)
 128 H     12.297803    1.601063   20.103861    ( 0.0000,  0.0000,  0.0000)
 129 H     12.042484    3.501675   19.933508    ( 0.0000,  0.0000,  0.0000)
 130 H      8.688732    5.567259   19.825263    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070805    7.069474   18.555011    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836400    6.734990   20.057494    ( 0.0000,  0.0000,  0.0000)
 133 H     10.755103    8.975973   19.661762    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918321    8.900933   18.579418    ( 0.0000,  0.0000,  0.0000)
 135 H      8.548824    8.401217   19.668848    ( 0.0000,  0.0000,  0.0000)
 136 H      9.121814    9.331766   18.526709    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357518    5.815096   20.033298    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335395    7.518810   20.092749    ( 0.0000,  0.0000,  0.0000)
 139 O     15.206415    2.612069   19.625557    ( 0.0000,  0.0000,  0.0000)
 140 O     11.556103    4.479508   19.545564    ( 0.0000,  0.0000,  0.0000)
 141 O      9.085272    0.362737   19.539177    ( 0.0000,  0.0000,  0.0000)
 142 O     12.637438    2.492732   20.441353    ( 0.0000,  0.0000,  0.0000)
 143 O     15.187903    7.006306   19.560369    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771869    8.905100   19.583377    ( 0.0000,  0.0000,  0.0000)
 145 O      9.201249    4.711766   20.097260    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830796    6.652654   20.433681    ( 0.0000,  0.0000,  0.0000)
 147 H      6.316186    2.922239   17.229010    ( 0.0000,  0.0000,  0.0000)
 148 H     14.016127    2.919848   17.223319    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:11:15  -3.78   +inf  -544.270706    3             
iter:   2  02:12:05  -4.90  -3.30  -544.266432    3             
iter:   3  02:12:54  -5.40  -3.38  -544.262937    3             
iter:   4  02:13:44  -4.37  -3.48  -544.262578    3             
iter:   5  02:14:33  -5.64  -3.65  -544.259396    2             
iter:   6  02:15:23  -5.05  -3.80  -544.258884    2             
iter:   7  02:16:12  -6.00  -4.03  -544.258916    2             
iter:   8  02:17:02  -5.61  -4.10  -544.258223    2             
iter:   9  02:17:51  -6.64  -4.32  -544.258168    2             
iter:  10  02:18:41  -7.06  -4.35  -544.258167    2             
iter:  11  02:19:30  -7.08  -4.54  -544.258183    2             
iter:  12  02:20:20  -6.99  -4.59  -544.258265    2             
iter:  13  02:21:09  -7.30  -4.70  -544.258211    2             
iter:  14  02:21:59  -8.19  -4.97  -544.258209    1             

Converged after 14 iterations.

Dipole moment: (93.375568, -16.822699, 0.989985) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.105059
Potential:     +915.132885
External:        +0.000000
XC:            -256.686435
Entropy (-ST):   -1.013550
Local:          +21.907175
--------------------------
Free energy:   -544.764984
Extrapolated:  -544.258209

Fermi level: -1.90514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02232    0.38174
  0   593     -1.97772    0.33694
  0   594     -1.89134    0.23279
  0   595     -1.86964    0.20609

  1   592     -2.03403    0.39198
  1   593     -2.02440    0.38361
  1   594     -1.98574    0.34563
  1   595     -1.85882    0.19312


No gap

Forces in eV/Ang:
  0 Cu    0.00163   -0.00772    0.03322
  1 Cu   -0.00832    0.00217    0.05412
  2 Cu    0.00003   -0.00668    0.03838
  3 Cu    0.00163    0.00290    0.03182
  4 Cu   -0.00881   -0.01759   -0.07611
  5 Cu   -0.00324    0.01830    0.05262
  6 Cu   -0.00793   -0.00680   -0.06015
  7 Cu   -0.02611   -0.01122   -0.07264
  8 Cu   -0.00970   -0.00378   -0.02406
  9 Cu    0.01235    0.00195    0.01534
 10 Cu    0.01416   -0.00680   -0.00672
 11 Cu    0.00135   -0.00825   -0.00295
 12 Cu    0.00456    0.01686   -0.00026
 13 Cu   -0.03033   -0.01850   -0.00724
 14 Cu   -0.02830   -0.01563   -0.00582
 15 Cu    0.00513    0.03261    0.01925
 16 Cu   -0.00078    0.00567    0.04873
 17 Cu    0.00854   -0.00013    0.03734
 18 Cu    0.00609    0.00062    0.03515
 19 Cu   -0.00994   -0.00098    0.04005
 20 Cu   -0.01556   -0.04084   -0.01124
 21 Cu   -0.00344    0.00960   -0.05721
 22 Cu   -0.01481    0.01837   -0.06648
 23 Cu   -0.01479    0.00624    0.00414
 24 Cu    0.00639   -0.00092    0.00491
 25 Cu   -0.00285    0.01299    0.00146
 26 Cu    0.00347   -0.00586    0.00339
 27 Cu   -0.00015    0.00640    0.00529
 28 Cu    0.00080   -0.00382   -0.00253
 29 Cu    0.00854    0.01089    0.00376
 30 Cu    0.00159   -0.00347    0.04977
 31 Cu    0.00823   -0.00028    0.04451
 32 Cu    0.01061    0.00201   -0.10379
 33 Cu    0.00206   -0.02011   -0.08969
 34 Cu   -0.00900   -0.00859    0.00776
 35 Cu   -0.00105    0.00736    0.00432
 36 Cu    0.02395   -0.00744    0.00037
 37 Cu    0.01992   -0.00900    0.00653
 38 Cu   -0.00278    0.00160    0.04172
 39 Cu    0.00220    0.00869    0.05604
 40 Cu   -0.00883   -0.00090   -0.07046
 41 Cu   -0.00202   -0.01052   -0.05966
 42 Cu    0.00151    0.01014   -0.03076
 43 Cu    0.02057    0.00279   -0.00239
 44 Cu    0.00139   -0.01090   -0.00596
 45 Cu    0.02710   -0.00327    0.00274
 46 Cu   -0.00194   -0.01125    0.00361
 47 Cu   -0.02495   -0.01141    0.01677
 48 H     0.02607   -0.04015    0.00561
 49 H     0.04157    0.00122   -0.06488
 50 H    -0.01510   -0.00372    0.00441
 51 H    -0.04321   -0.00062    0.00551
 52 H    -0.00117   -0.00517    0.05622
 53 H     0.01514    0.02073   -0.01148
 54 H    -0.00009   -0.00999    0.02559
 55 H     0.02860    0.02847    0.01135
 56 H     0.02811   -0.02565    0.02349
 57 H     0.00164    0.00729   -0.01272
 58 H    -0.00981   -0.00734   -0.01202
 59 H    -0.02885   -0.01357    0.00293
 60 H    -0.07668    0.00697    0.00545
 61 H     0.00949   -0.00038   -0.05028
 62 H     0.07542    0.10601   -0.02924
 63 H    -0.00070   -0.00339    0.02651
 64 H    -0.05372   -0.09373   -0.04222
 65 H     0.09406   -0.13474    0.06002
 66 O    -0.03078    0.03787    0.06528
 67 O     0.05974   -0.02926   -0.07513
 68 O    -0.08819   -0.10335    0.00074
 69 O    -0.03251    0.03117   -0.07919
 70 O     0.05304   -0.00399    0.00606
 71 O     0.09601   -0.00889    0.05887
 72 O    -0.01739   -0.01037   -0.01564
 73 O    -0.04897    0.26788   -0.02338
 74 Cu    0.00306   -0.00571    0.03618
 75 Cu   -0.00856    0.00127    0.05269
 76 Cu   -0.00176   -0.00533    0.03861
 77 Cu    0.00083    0.00243    0.02958
 78 Cu   -0.01630   -0.01461   -0.06823
 79 Cu   -0.00014    0.02259    0.03507
 80 Cu   -0.00655   -0.01781   -0.06836
 81 Cu   -0.02319   -0.01160   -0.07251
 82 Cu   -0.01427   -0.00268   -0.01708
 83 Cu    0.00978    0.00330    0.01331
 84 Cu    0.01637   -0.00580   -0.00462
 85 Cu    0.00374   -0.01020   -0.00461
 86 Cu    0.00464    0.00821   -0.00166
 87 Cu   -0.01948   -0.01720   -0.00995
 88 Cu   -0.02572   -0.01402   -0.00572
 89 Cu   -0.00511    0.02901    0.01947
 90 Cu   -0.00119    0.00331    0.04972
 91 Cu    0.01035    0.00100    0.03993
 92 Cu    0.00526    0.00199    0.03682
 93 Cu   -0.01012   -0.00099    0.04472
 94 Cu   -0.01282   -0.04114   -0.00152
 95 Cu    0.00483    0.01190   -0.05757
 96 Cu   -0.01888    0.01761   -0.07055
 97 Cu   -0.01686    0.00812    0.00209
 98 Cu    0.00603    0.00080    0.00330
 99 Cu   -0.00532    0.00973   -0.00206
100 Cu    0.00718    0.00043    0.00074
101 Cu    0.00451    0.00552    0.00136
102 Cu    0.00059   -0.00064   -0.00417
103 Cu    0.00743    0.01092    0.00209
104 Cu    0.00009   -0.00286    0.04939
105 Cu    0.00841    0.00098    0.04344
106 Cu    0.01326   -0.00259   -0.08390
107 Cu    0.00168   -0.01148   -0.08968
108 Cu   -0.00761   -0.00594    0.01076
109 Cu   -0.00273    0.00266   -0.00184
110 Cu    0.01571   -0.01312    0.00202
111 Cu    0.00433   -0.00381    0.01257
112 Cu   -0.00250    0.00265    0.03974
113 Cu    0.00180    0.00602    0.05451
114 Cu   -0.00716   -0.01089   -0.07094
115 Cu    0.00404   -0.00764   -0.06705
116 Cu    0.00254    0.00791   -0.02824
117 Cu    0.01533    0.00298   -0.00357
118 Cu    0.00014   -0.01556   -0.00487
119 Cu    0.02617   -0.00310    0.00520
120 Cu   -0.00108   -0.00753    0.00285
121 Cu   -0.02737   -0.00600    0.01745
122 H     0.07216   -0.04945   -0.00334
123 H     0.00100   -0.00460    0.00241
124 H    -0.04777   -0.00293    0.00514
125 H    -0.00129    0.01565    0.01628
126 H     0.00125    0.00352    0.09239
127 H     0.02195   -0.00658    0.01062
128 H     0.02007    0.02009    0.01239
129 H     0.01326    0.01290    0.01227
130 H     0.03440   -0.03741    0.02737
131 H    -0.00891    0.00406   -0.14218
132 H    -0.03386   -0.00012    0.02040
133 H    -0.02161   -0.00231   -0.00105
134 H     0.00050    0.00075    0.01451
135 H     0.02154    0.01451   -0.01638
136 H     0.00159   -0.01985   -0.00050
137 H     0.02252    0.02198    0.02202
138 H     0.04403   -0.05699    0.03235
139 O    -0.01607    0.04975   -0.01815
140 O    -0.05897    0.03951   -0.13992
141 O    -0.02589   -0.03157    0.01559
142 O     0.02118   -0.02979   -0.02249
143 O     0.02010   -0.02340    0.17156
144 O     0.04355   -0.01534   -0.02120
145 O    -0.10029    0.06509    0.10400
146 O    -0.04436    0.04939   -0.08281
147 H    -0.01219    0.01590    0.01047
148 H    -0.00632    0.01598   -0.00167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
  /   |                                     |  
 *    |                                     |  
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 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   H|           H     H            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     1.146477    1.477828   14.200679    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440258    3.692429   14.179811    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737205    1.480670   14.204193    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011472    3.695963   14.186937    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285683    4.439132   16.337696    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994014    2.199185   16.332525    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701329    4.444003   16.267475    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432409    2.198973   16.291337    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727457    5.928876   14.192870    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010202    8.147209   14.189075    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291907    5.906261   14.207988    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579239    8.154247   14.177823    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579357    6.654239   16.259561    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285893    8.852783   16.284692    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000904    6.651409   16.307402    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295169    1.467549   14.181698    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582160    3.701418   14.182761    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166678    4.445863   16.258688    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587067    2.197577   16.301337    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156817    5.929002   14.185009    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440277    8.147134   14.183234    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716409    8.881139   16.273298    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432858    6.666607   16.305034    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147578    8.878513   16.273092    ( 0.0000,  0.0000,  0.0000)
  48 H      0.346921    1.773771   19.734619    ( 0.0000,  0.0000,  0.0000)
  49 H      7.427674    2.649430   18.597616    ( 0.0000,  0.0000,  0.0000)
  50 H      6.127060    2.368573   20.126212    ( 0.0000,  0.0000,  0.0000)
  51 H      3.058925    4.560048   19.688211    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194454    4.515949   18.577276    ( 0.0000,  0.0000,  0.0000)
  53 H      0.803366    4.008441   19.682649    ( 0.0000,  0.0000,  0.0000)
  54 H      1.416723    4.902809   18.534366    ( 0.0000,  0.0000,  0.0000)
  55 H      4.702297    1.422661   20.049572    ( 0.0000,  0.0000,  0.0000)
  56 H      4.627339    3.156052   20.055576    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368027    6.178772   19.664835    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566389    6.905048   18.577096    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798843    6.847710   19.999549    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056862    9.029637   19.665026    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209229    8.882330   18.582362    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795041    8.464377   19.710806    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361275    9.352864   18.544480    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889174    5.939379   20.282274    ( 0.0000,  0.0000,  0.0000)
  65 H      4.823277    7.516917   20.294354    ( 0.0000,  0.0000,  0.0000)
  66 O      7.590096    2.585007   19.594472    ( 0.0000,  0.0000,  0.0000)
  67 O      4.065203    4.457010   19.579482    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341048    0.397630   19.558059    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130577    2.300212   20.442315    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745990    6.924139   19.566701    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066924    8.961945   19.579887    ( 0.0000,  0.0000,  0.0000)
  72 O      1.356461    4.854884   19.547286    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358983    6.742860   20.643106    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.858449    1.480247   14.196904    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150694    3.693671   14.182592    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448982    1.480447   14.203669    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.726336    3.694678   14.183282    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.999606    4.438838   16.339143    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.701800    2.196953   16.334413    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.419568    4.444647   16.252080    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145622    2.200245   16.291463    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444031    5.931138   14.190145    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723579    8.148166   14.191390    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006811    5.906729   14.212702    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289668    8.151113   14.184128    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291971    6.651571   16.283634    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999099    8.847980   16.299155    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.716025    6.652901   16.313673    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006389    1.463842   14.185445    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292784    3.698583   14.180067    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880858    4.447229   16.270778    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298148    2.194894   16.305905    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871396    5.926878   14.187050    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.154489    8.150428   14.178620    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429846    8.882032   16.277934    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.150424    6.672432   16.291891    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.860558    8.880981   16.262460    ( 0.0000,  0.0000,  0.0000)
 122 H      8.135410    1.720964   19.685151    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026543    2.627165   18.630535    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628012    2.509381   20.190056    ( 0.0000,  0.0000,  0.0000)
 125 H     10.321783    4.594940   19.770394    ( 0.0000,  0.0000,  0.0000)
 126 H     11.641841    4.460915   18.534381    ( 0.0000,  0.0000,  0.0000)
 127 H      8.614270    3.911268   19.862681    ( 0.0000,  0.0000,  0.0000)
 128 H     12.296762    1.600492   20.103414    ( 0.0000,  0.0000,  0.0000)
 129 H     12.044260    3.496967   19.936090    ( 0.0000,  0.0000,  0.0000)
 130 H      8.689233    5.565845   19.824854    ( 0.0000,  0.0000,  0.0000)
 131 H     15.070437    7.069912   18.553813    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836218    6.734680   20.057557    ( 0.0000,  0.0000,  0.0000)
 133 H     10.754329    8.977043   19.661718    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918070    8.901492   18.579863    ( 0.0000,  0.0000,  0.0000)
 135 H      8.548114    8.403540   19.668858    ( 0.0000,  0.0000,  0.0000)
 136 H      9.120931    9.332900   18.526764    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357708    5.815538   20.033817    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335953    7.516586   20.093913    ( 0.0000,  0.0000,  0.0000)
 139 O     15.205076    2.612887   19.622892    ( 0.0000,  0.0000,  0.0000)
 140 O     11.556346    4.477633   19.545024    ( 0.0000,  0.0000,  0.0000)
 141 O      9.083184    0.365506   19.539259    ( 0.0000,  0.0000,  0.0000)
 142 O     12.637974    2.491511   20.440532    ( 0.0000,  0.0000,  0.0000)
 143 O     15.186946    7.006222   19.561902    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771512    8.905399   19.583515    ( 0.0000,  0.0000,  0.0000)
 145 O      9.201350    4.710779   20.091885    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830561    6.652362   20.432037    ( 0.0000,  0.0000,  0.0000)
 147 H      6.315047    2.923782   17.227017    ( 0.0000,  0.0000,  0.0000)
 148 H     14.015814    2.921233   17.221618    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:23:24  -4.36   +inf  -544.261789    3             
iter:   2  02:24:14  -5.74  -3.72  -544.260873    2             
iter:   3  02:25:03  -5.06  -3.77  -544.260518    3             
iter:   4  02:25:53  -5.62  -3.80  -544.260522    3             
iter:   5  02:26:42  -6.02  -3.96  -544.259549    2             
iter:   6  02:27:32  -5.77  -4.09  -544.259382    2             
iter:   7  02:28:21  -6.61  -4.31  -544.259395    2             
iter:   8  02:29:11  -6.57  -4.42  -544.259348    2             
iter:   9  02:30:01  -7.32  -4.64  -544.259332    2             
iter:  10  02:30:50  -7.36  -4.73  -544.259307    2             
iter:  11  02:31:39  -7.90  -4.87  -544.259311    2             

Converged after 11 iterations.

Dipole moment: (93.174525, -16.719227, 0.993162) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.641740
Potential:     +914.780334
External:        +0.000000
XC:            -256.805614
Entropy (-ST):   -1.013481
Local:          +21.914449
--------------------------
Free energy:   -544.766051
Extrapolated:  -544.259311

Fermi level: -1.90360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02105    0.38198
  0   593     -1.97577    0.33649
  0   594     -1.88993    0.23294
  0   595     -1.86791    0.20585

  1   592     -2.03277    0.39222
  1   593     -2.02279    0.38354
  1   594     -1.98443    0.34587
  1   595     -1.85757    0.19346


No gap

Forces in eV/Ang:
  0 Cu    0.00150   -0.00715    0.03429
  1 Cu   -0.00832    0.00200    0.05491
  2 Cu   -0.00017   -0.00624    0.03913
  3 Cu    0.00144    0.00281    0.03251
  4 Cu   -0.00859   -0.01761   -0.07773
  5 Cu   -0.00209    0.01624    0.05071
  6 Cu   -0.00721   -0.00796   -0.06133
  7 Cu   -0.02596   -0.01258   -0.07427
  8 Cu   -0.00544   -0.00252   -0.00720
  9 Cu    0.00764    0.00299    0.01017
 10 Cu    0.00991   -0.00473   -0.00176
 11 Cu   -0.00063   -0.00537    0.00188
 12 Cu   -0.00004    0.01678   -0.00296
 13 Cu   -0.02159   -0.01332   -0.00680
 14 Cu   -0.01322   -0.00971   -0.00145
 15 Cu    0.00204    0.01566    0.01276
 16 Cu   -0.00054    0.00551    0.04932
 17 Cu    0.00876   -0.00008    0.03805
 18 Cu    0.00590    0.00030    0.03602
 19 Cu   -0.00969   -0.00094    0.04087
 20 Cu   -0.01473   -0.04034   -0.01089
 21 Cu   -0.00393    0.01069   -0.05594
 22 Cu   -0.01325    0.02000   -0.06598
 23 Cu   -0.01123    0.00199    0.00124
 24 Cu    0.00593    0.00159    0.00285
 25 Cu   -0.00215    0.00886    0.00217
 26 Cu    0.00030   -0.00302    0.00144
 27 Cu    0.00065    0.00286    0.00662
 28 Cu    0.00156   -0.00345    0.00194
 29 Cu    0.00327    0.00565    0.00575
 30 Cu    0.00177   -0.00316    0.05068
 31 Cu    0.00846   -0.00042    0.04509
 32 Cu    0.00859   -0.00000   -0.10548
 33 Cu    0.00321   -0.01858   -0.09189
 34 Cu   -0.00304   -0.00350    0.00968
 35 Cu    0.00014    0.00274    0.00854
 36 Cu    0.01545   -0.00508    0.00088
 37 Cu    0.00943   -0.00457    0.00524
 38 Cu   -0.00295    0.00123    0.04239
 39 Cu    0.00194    0.00870    0.05689
 40 Cu   -0.00758   -0.00093   -0.06963
 41 Cu   -0.00239   -0.01056   -0.05834
 42 Cu    0.00317    0.00934   -0.02993
 43 Cu    0.00934    0.00066   -0.00230
 44 Cu    0.00046   -0.00779   -0.00817
 45 Cu    0.01789   -0.00344    0.00675
 46 Cu   -0.00094   -0.00829    0.00592
 47 Cu   -0.01477   -0.00348    0.00998
 48 H     0.00506   -0.00734    0.00092
 49 H     0.03487    0.00243   -0.03293
 50 H    -0.00077    0.00185   -0.00226
 51 H    -0.01911   -0.00026    0.00132
 52 H     0.00246   -0.00286    0.02190
 53 H     0.00699    0.00881   -0.00778
 54 H     0.00067   -0.00672    0.00719
 55 H     0.00934    0.00239   -0.00054
 56 H     0.00592    0.00680    0.00277
 57 H     0.00101    0.00648   -0.00937
 58 H    -0.00682   -0.00519   -0.00910
 59 H    -0.00724   -0.00741   -0.00400
 60 H    -0.02943    0.00336    0.00162
 61 H     0.00367    0.00162   -0.01399
 62 H     0.03735    0.05014   -0.01857
 63 H    -0.00092   -0.00270    0.00564
 64 H    -0.02004   -0.03610   -0.01719
 65 H     0.03778   -0.05422    0.02292
 66 O     0.01882    0.01527    0.02178
 67 O     0.02236   -0.01599   -0.02350
 68 O    -0.03466   -0.03762    0.01600
 69 O     0.00356    0.00389   -0.01439
 70 O     0.01814   -0.01328    0.01433
 71 O     0.03748    0.00137    0.01540
 72 O    -0.00179   -0.00329    0.00563
 73 O    -0.01662    0.09588   -0.00955
 74 Cu    0.00300   -0.00534    0.03699
 75 Cu   -0.00863    0.00118    0.05336
 76 Cu   -0.00151   -0.00506    0.03926
 77 Cu    0.00107    0.00242    0.03006
 78 Cu   -0.01595   -0.01473   -0.06955
 79 Cu    0.00109    0.02044    0.03461
 80 Cu   -0.00618   -0.01959   -0.07008
 81 Cu   -0.02293   -0.01240   -0.07305
 82 Cu   -0.00760   -0.00147   -0.00169
 83 Cu    0.00590    0.00353    0.01014
 84 Cu    0.01117   -0.00442   -0.00027
 85 Cu    0.00065   -0.00685    0.00099
 86 Cu   -0.00037    0.01033   -0.00279
 87 Cu   -0.01437   -0.01241   -0.00813
 88 Cu   -0.01144   -0.00753   -0.00273
 89 Cu   -0.00357    0.01322    0.01041
 90 Cu   -0.00138    0.00310    0.05006
 91 Cu    0.01000    0.00107    0.04039
 92 Cu    0.00522    0.00174    0.03758
 93 Cu   -0.01017   -0.00104    0.04523
 94 Cu   -0.01239   -0.04053   -0.00096
 95 Cu    0.00405    0.01286   -0.05679
 96 Cu   -0.01758    0.01911   -0.06989
 97 Cu   -0.01221    0.00289    0.00009
 98 Cu    0.00579    0.00244    0.00119
 99 Cu   -0.00375    0.00686   -0.00110
100 Cu    0.00224    0.00044   -0.00131
101 Cu    0.00321    0.00293    0.00532
102 Cu    0.00120   -0.00046    0.00258
103 Cu    0.00089    0.00597    0.00481
104 Cu   -0.00006   -0.00253    0.04997
105 Cu    0.00825    0.00088    0.04399
106 Cu    0.01053   -0.00381   -0.08580
107 Cu    0.00283   -0.00988   -0.09128
108 Cu   -0.00273   -0.00215    0.00979
109 Cu   -0.00140    0.00050    0.00376
110 Cu    0.01082   -0.00606    0.00249
111 Cu    0.00082   -0.00182    0.00844
112 Cu   -0.00205    0.00247    0.04044
113 Cu    0.00194    0.00594    0.05534
114 Cu   -0.00568   -0.01098   -0.07007
115 Cu    0.00340   -0.00742   -0.06560
116 Cu    0.00408    0.00733   -0.02789
117 Cu    0.00639    0.00064   -0.00176
118 Cu   -0.00005   -0.01066   -0.00730
119 Cu    0.01710   -0.00432    0.00632
120 Cu   -0.00136   -0.00665    0.00730
121 Cu   -0.01588   -0.00253    0.01161
122 H     0.04428   -0.01537   -0.00545
123 H    -0.00242   -0.00166   -0.02005
124 H    -0.02825   -0.00418    0.00061
125 H    -0.00500    0.01107    0.01218
126 H     0.00943   -0.00398    0.04035
127 H     0.01486   -0.01828    0.00341
128 H     0.01331    0.00211    0.00553
129 H     0.01144    0.01145    0.00195
130 H     0.02004   -0.00366    0.01198
131 H    -0.00097    0.00017   -0.05845
132 H    -0.00766    0.00131    0.00642
133 H    -0.00638   -0.00201   -0.00330
134 H     0.00014    0.00033    0.00386
135 H     0.01111    0.00386   -0.01140
136 H     0.00099   -0.01341   -0.00190
137 H     0.00679   -0.00625    0.00366
138 H     0.01395   -0.00918    0.00851
139 O     0.01231    0.00759    0.01577
140 O    -0.04110    0.03118   -0.05782
141 O    -0.00494   -0.01544    0.01339
142 O     0.01588   -0.01340    0.00830
143 O     0.01162   -0.01618    0.06503
144 O     0.01710   -0.01400   -0.00395
145 O    -0.03704    0.02759    0.06394
146 O    -0.01144    0.01707   -0.00808
147 H    -0.01057    0.01230    0.00729
148 H    -0.00658    0.01246   -0.00212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146776    1.479161   14.205757    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.436584    3.695773   14.181113    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737181    1.483258   14.206354    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008162    3.696883   14.189800    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283376    4.438269   16.339644    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996579    2.199971   16.333721    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703534    4.445129   16.272159    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432780    2.195100   16.289531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724326    5.928091   14.191672    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.008521    8.149899   14.190057    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288836    5.904960   14.208681    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.574927    8.156887   14.177733    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575112    6.654090   16.260421    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284251    8.852135   16.288930    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.995952    6.650733   16.308741    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296407    1.470484   14.183054    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580352    3.699535   14.185124    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163848    4.446722   16.261269    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584956    2.198662   16.301794    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.149544    5.929395   14.185105    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437890    8.147402   14.179937    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713343    8.880722   16.275532    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428980    6.667078   16.305200    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147975    8.880666   16.271254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352918    1.775129   19.747935    ( 0.0000,  0.0000,  0.0000)
  49 H      7.450741    2.642320   18.607305    ( 0.0000,  0.0000,  0.0000)
  50 H      6.132855    2.368730   20.137854    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062006    4.558150   19.692722    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194960    4.519651   18.577811    ( 0.0000,  0.0000,  0.0000)
  53 H      0.808503    4.007665   19.685807    ( 0.0000,  0.0000,  0.0000)
  54 H      1.421765    4.901357   18.536259    ( 0.0000,  0.0000,  0.0000)
  55 H      4.706470    1.419087   20.046023    ( 0.0000,  0.0000,  0.0000)
  56 H      4.632549    3.163105   20.048375    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371000    6.178620   19.664170    ( 0.0000,  0.0000,  0.0000)
  58 H      7.565588    6.900834   18.575486    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797846    6.844622   19.998015    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058674    9.031661   19.666086    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208743    8.884523   18.582434    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798296    8.461924   19.708232    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362762    9.355214   18.546962    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888626    5.939130   20.281919    ( 0.0000,  0.0000,  0.0000)
  65 H      4.825198    7.516772   20.294613    ( 0.0000,  0.0000,  0.0000)
  66 O      7.630884    2.586514   19.603169    ( 0.0000,  0.0000,  0.0000)
  67 O      4.068499    4.455701   19.580728    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345283    0.394052   19.559140    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137127    2.301283   20.444293    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745244    6.915592   19.564765    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069131    8.966013   19.579334    ( 0.0000,  0.0000,  0.0000)
  72 O      1.362552    4.853672   19.549320    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358833    6.748540   20.642662    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.859712    1.481606   14.201580    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147285    3.696673   14.183918    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449098    1.482446   14.204847    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723056    3.695585   14.186220    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996628    4.438509   16.341131    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.703706    2.197613   16.334478    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421236    4.446132   16.254740    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146032    2.196398   16.287786    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441502    5.930039   14.189073    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721995    8.150311   14.191724    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003673    5.905713   14.213183    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.285005    8.152915   14.183918    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287649    6.652029   16.283702    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997572    8.847792   16.302752    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.710676    6.652962   16.313899    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007255    1.466464   14.185538    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290660    3.697685   14.182913    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878416    4.449101   16.272422    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296110    2.196413   16.306438    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.864605    5.927359   14.187177    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152657    8.150605   14.174734    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426452    8.880821   16.278213    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145803    6.672084   16.291696    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.861311    8.881730   16.260031    ( 0.0000,  0.0000,  0.0000)
 122 H      8.164781    1.716723   19.694262    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026074    2.619220   18.643083    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626620    2.511162   20.207729    ( 0.0000,  0.0000,  0.0000)
 125 H     10.297056    4.604487   19.780124    ( 0.0000,  0.0000,  0.0000)
 126 H     11.643400    4.464852   18.533770    ( 0.0000,  0.0000,  0.0000)
 127 H      8.621930    3.904588   19.873380    ( 0.0000,  0.0000,  0.0000)
 128 H     12.302537    1.604339   20.105850    ( 0.0000,  0.0000,  0.0000)
 129 H     12.038636    3.516642   19.926703    ( 0.0000,  0.0000,  0.0000)
 130 H      8.687756    5.572215   19.826894    ( 0.0000,  0.0000,  0.0000)
 131 H     15.071975    7.068158   18.553036    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836351    6.735982   20.057931    ( 0.0000,  0.0000,  0.0000)
 133 H     10.755919    8.972840   19.661644    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918889    8.899458   18.577988    ( 0.0000,  0.0000,  0.0000)
 135 H      8.551929    8.394593   19.667584    ( 0.0000,  0.0000,  0.0000)
 136 H      9.124455    9.327021   18.526560    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358008    5.814401   20.032622    ( 0.0000,  0.0000,  0.0000)
 138 H     12.335852    7.523217   20.090728    ( 0.0000,  0.0000,  0.0000)
 139 O     15.210884    2.611214   19.631107    ( 0.0000,  0.0000,  0.0000)
 140 O     11.552810    4.486012   19.542301    ( 0.0000,  0.0000,  0.0000)
 141 O      9.090627    0.353979   19.539949    ( 0.0000,  0.0000,  0.0000)
 142 O     12.636789    2.494276   20.443271    ( 0.0000,  0.0000,  0.0000)
 143 O     15.190740    7.006081   19.561756    ( 0.0000,  0.0000,  0.0000)
 144 O     11.775306    8.902592   19.582851    ( 0.0000,  0.0000,  0.0000)
 145 O      9.199172    4.716566   20.118720    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828573    6.655074   20.436610    ( 0.0000,  0.0000,  0.0000)
 147 H      6.319675    2.918067   17.236004    ( 0.0000,  0.0000,  0.0000)
 148 H     14.017310    2.916161   17.228527    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:33:05  -3.29   +inf  -544.280287    3             
iter:   2  02:33:54  -4.52  -3.19  -544.274266    3             
iter:   3  02:34:44  -5.05  -3.28  -544.272059    2             
iter:   4  02:35:33  -4.45  -3.30  -544.269314    3             
iter:   5  02:36:23  -5.14  -3.41  -544.265372    3             
iter:   6  02:37:12  -5.10  -3.61  -544.263275    3             
iter:   7  02:38:02  -5.51  -3.80  -544.263545    2             
iter:   8  02:38:51  -5.87  -3.93  -544.263091    3             
iter:   9  02:39:40  -6.23  -4.10  -544.262829    2             
iter:  10  02:40:30  -6.80  -4.24  -544.262744    2             
iter:  11  02:41:19  -6.89  -4.26  -544.262738    2             
iter:  12  02:42:09  -6.82  -4.43  -544.262835    2             
iter:  13  02:42:58  -7.56  -4.62  -544.262848    2             

Converged after 13 iterations.

Dipole moment: (93.924482, -17.075325, 0.982537) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.391558
Potential:     +916.134441
External:        +0.000000
XC:            -256.409390
Entropy (-ST):   -1.013687
Local:          +21.910503
--------------------------
Free energy:   -544.769692
Extrapolated:  -544.262848

Fermi level: -1.90746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02418    0.38132
  0   593     -1.98087    0.33785
  0   594     -1.89320    0.23221
  0   595     -1.87221    0.20638

  1   592     -2.03596    0.39165
  1   593     -2.02688    0.38374
  1   594     -1.98711    0.34461
  1   595     -1.86011    0.19189


No gap

Forces in eV/Ang:
  0 Cu    0.00147   -0.00778    0.03415
  1 Cu   -0.00805    0.00251    0.05588
  2 Cu   -0.00068   -0.00668    0.03922
  3 Cu    0.00106    0.00323    0.03352
  4 Cu   -0.01098   -0.01593   -0.06925
  5 Cu   -0.00417    0.02302    0.05652
  6 Cu   -0.00980   -0.00539   -0.05530
  7 Cu   -0.02468   -0.00901   -0.06679
  8 Cu   -0.01221   -0.00435   -0.04675
  9 Cu    0.01816   -0.00800    0.01548
 10 Cu    0.01149   -0.01324   -0.01306
 11 Cu    0.00762   -0.00969   -0.00928
 12 Cu    0.00949    0.01095    0.00946
 13 Cu   -0.03157   -0.01925    0.00006
 14 Cu   -0.04362   -0.01985   -0.01172
 15 Cu    0.00648    0.05337    0.02950
 16 Cu   -0.00043    0.00539    0.05009
 17 Cu    0.00883   -0.00033    0.03884
 18 Cu    0.00579    0.00050    0.03602
 19 Cu   -0.00996   -0.00111    0.04083
 20 Cu   -0.01718   -0.04068   -0.00864
 21 Cu   -0.00438    0.00729   -0.05525
 22 Cu   -0.01725    0.01508   -0.06448
 23 Cu   -0.01296    0.01260    0.01242
 24 Cu    0.00517   -0.00744    0.00614
 25 Cu   -0.00385    0.01725    0.00206
 26 Cu    0.01221   -0.01084    0.00711
 27 Cu    0.00228    0.00865    0.00969
 28 Cu    0.00165   -0.00029   -0.00676
 29 Cu    0.01663    0.01208    0.00605
 30 Cu    0.00196   -0.00346    0.05160
 31 Cu    0.00831   -0.00002    0.04684
 32 Cu    0.01183    0.00528   -0.09836
 33 Cu   -0.00013   -0.02068   -0.08199
 34 Cu   -0.01657   -0.01692    0.00510
 35 Cu   -0.00192    0.01670   -0.00176
 36 Cu    0.03056   -0.00922   -0.00343
 37 Cu    0.02530   -0.01169    0.02259
 38 Cu   -0.00325    0.00159    0.04275
 39 Cu    0.00163    0.00861    0.05632
 40 Cu   -0.01367   -0.00108   -0.07234
 41 Cu   -0.00006   -0.00988   -0.06030
 42 Cu   -0.00285    0.01007   -0.02998
 43 Cu    0.03427    0.00422    0.00045
 44 Cu    0.00425   -0.00817    0.01042
 45 Cu    0.03320   -0.00293   -0.00374
 46 Cu    0.00061   -0.01365    0.00165
 47 Cu   -0.03370   -0.02214    0.02016
 48 H     0.02295   -0.04241   -0.01117
 49 H     0.07716    0.00362    0.02208
 50 H    -0.02590   -0.00803    0.00564
 51 H    -0.02877   -0.00616    0.00075
 52 H     0.00587   -0.00695    0.02072
 53 H     0.00796    0.00916   -0.01125
 54 H     0.00295   -0.00972    0.01013
 55 H     0.07333    0.09804    0.04562
 56 H     0.07374   -0.08938    0.06265
 57 H     0.00296    0.00292   -0.00092
 58 H    -0.01063   -0.01265   -0.03641
 59 H    -0.01491   -0.00957    0.00323
 60 H    -0.03257    0.00847    0.00600
 61 H     0.01705    0.00288   -0.05129
 62 H     0.01854    0.01497   -0.00612
 63 H     0.00183    0.00066   -0.02399
 64 H     0.06669    0.12547    0.05400
 65 H    -0.07784    0.11732   -0.05431
 66 O    -0.06060    0.03711   -0.05585
 67 O     0.03529   -0.01915   -0.02933
 68 O    -0.02575    0.00287    0.03530
 69 O    -0.11757    0.02601   -0.17198
 70 O     0.03848   -0.00245    0.02693
 71 O     0.03329    0.01315    0.05488
 72 O     0.00314   -0.00087   -0.00302
 73 O     0.01495   -0.25546   -0.00246
 74 Cu    0.00351   -0.00583    0.03772
 75 Cu   -0.00794    0.00132    0.05491
 76 Cu   -0.00218   -0.00529    0.04027
 77 Cu    0.00046    0.00274    0.03202
 78 Cu   -0.01801   -0.01270   -0.06220
 79 Cu   -0.00089    0.02723    0.03713
 80 Cu   -0.00840   -0.01571   -0.06345
 81 Cu   -0.02195   -0.01007   -0.06959
 82 Cu   -0.02042   -0.00531   -0.03911
 83 Cu    0.01460   -0.00567    0.01090
 84 Cu    0.01352   -0.01109   -0.01046
 85 Cu    0.00990   -0.01174   -0.01586
 86 Cu    0.00879    0.00597    0.00413
 87 Cu   -0.02623   -0.02045   -0.00128
 88 Cu   -0.04243   -0.02005   -0.01194
 89 Cu   -0.00664    0.04741    0.03752
 90 Cu   -0.00062    0.00358    0.05118
 91 Cu    0.01024    0.00096    0.04066
 92 Cu    0.00548    0.00204    0.03847
 93 Cu   -0.00939   -0.00097    0.04568
 94 Cu   -0.01446   -0.04121   -0.00073
 95 Cu    0.00389    0.00944   -0.05640
 96 Cu   -0.02160    0.01436   -0.06927
 97 Cu   -0.01730    0.01611    0.00771
 98 Cu    0.00560   -0.00419    0.00503
 99 Cu   -0.00591    0.01349   -0.00093
100 Cu    0.01721   -0.00198    0.00411
101 Cu    0.00665    0.00605    0.00433
102 Cu   -0.00200    0.00150   -0.01152
103 Cu    0.01468    0.01147    0.00181
104 Cu    0.00067   -0.00309    0.05107
105 Cu    0.00855    0.00102    0.04531
106 Cu    0.01479    0.00008   -0.07958
107 Cu    0.00036   -0.01201   -0.08314
108 Cu   -0.01315   -0.01370    0.00917
109 Cu   -0.00185    0.00907   -0.01108
110 Cu    0.01867   -0.02101    0.00465
111 Cu    0.00874   -0.00794    0.02007
112 Cu   -0.00297    0.00230    0.04142
113 Cu    0.00163    0.00593    0.05580
114 Cu   -0.01216   -0.01108   -0.07272
115 Cu    0.00637   -0.00791   -0.06952
116 Cu   -0.00123    0.00773   -0.02718
117 Cu    0.02679    0.00435   -0.00286
118 Cu    0.00084   -0.01356    0.01188
119 Cu    0.02983   -0.00049    0.00377
120 Cu    0.00197   -0.00562    0.00372
121 Cu   -0.03724   -0.01210    0.03035
122 H     0.07333   -0.04114   -0.00157
123 H    -0.01359   -0.00831   -0.11243
124 H     0.02512   -0.00064   -0.02014
125 H    -0.04222    0.02971    0.04314
126 H    -0.00625    0.01450   -0.00301
127 H     0.07546    0.10766    0.05741
128 H    -0.01402   -0.05665   -0.01649
129 H    -0.01084    0.03093    0.01931
130 H     0.05594   -0.12870    0.07627
131 H     0.00334    0.00042   -0.02996
132 H    -0.10139   -0.00355    0.06580
133 H     0.05957   -0.01188    0.00077
134 H     0.00736   -0.00098    0.03662
135 H     0.01403   -0.00431   -0.00780
136 H     0.00446   -0.02823    0.02854
137 H     0.03025    0.09108    0.05028
138 H     0.03971   -0.08247    0.04106
139 O    -0.00477    0.05509    0.10921
140 O     0.02205   -0.02153   -0.03038
141 O    -0.00729   -0.02370   -0.03224
142 O    -0.02830    0.06212    0.02105
143 O    -0.01769   -0.01606    0.03101
144 O    -0.05271    0.00242   -0.04733
145 O    -0.16654    0.02878    0.16972
146 O     0.03742    0.00303   -0.17074
147 H    -0.01620    0.02300    0.00301
148 H    -0.01099    0.02421   -0.01167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------------------.  
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 |    |                                     |  
 |    | H        HO        H       OO       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H           H  O  H            H |  
 |   H|       HO H       H      OHO H       |  
 | H  |H Cu  HHCu    CH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H CO   H Cu    Cu H  Cu|  
 |   H|           H     H            H      |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu   CuCu   CCu   CCu   CuCu   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     1.146756    1.484373   14.220632    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.423077    3.708869   14.187514    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737759    1.492979   14.213510    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.995309    3.699985   14.200509    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.275056    4.434101   16.349540    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005041    2.202222   16.339473    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707675    4.448179   16.289618    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435138    2.185517   16.284719    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.710607    5.926306   14.187970    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.001646    8.159637   14.194509    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.276038    5.901192   14.211565    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.558261    8.166326   14.178072    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.557451    6.654365   16.264271    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.276898    8.850010   16.304602    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.977496    6.648931   16.314135    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299043    1.480568   14.188202    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.572515    3.693820   14.193754    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154365    4.449564   16.271360    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579942    2.201270   16.304576    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.123646    5.931684   14.185489    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.428584    8.148210   14.168038    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.703389    8.879587   16.283897    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.413113    6.667729   16.305144    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146116    8.887123   16.265410    ( 0.0000,  0.0000,  0.0000)
  48 H      0.377818    1.779409   19.802219    ( 0.0000,  0.0000,  0.0000)
  49 H      7.548480    2.612963   18.650362    ( 0.0000,  0.0000,  0.0000)
  50 H      6.153318    2.367829   20.188034    ( 0.0000,  0.0000,  0.0000)
  51 H      3.074793    4.549993   19.711435    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196845    4.535090   18.580505    ( 0.0000,  0.0000,  0.0000)
  53 H      0.830735    4.005942   19.697702    ( 0.0000,  0.0000,  0.0000)
  54 H      1.442323    4.894814   18.545363    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728011    1.410353   20.034012    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659651    3.183586   20.023998    ( 0.0000,  0.0000,  0.0000)
  57 H      0.384416    6.176822   19.661819    ( 0.0000,  0.0000,  0.0000)
  58 H      7.561772    6.882949   18.567517    ( 0.0000,  0.0000,  0.0000)
  59 H      6.792427    6.831546   19.991811    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065197    9.040389   19.670990    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207894    8.893610   18.579648    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812490    8.451796   19.697588    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369183    9.364428   18.556709    ( 0.0000,  0.0000,  0.0000)
  64 H      4.891638    5.948307   20.284980    ( 0.0000,  0.0000,  0.0000)
  65 H      4.826169    7.526569   20.290961    ( 0.0000,  0.0000,  0.0000)
  66 O      7.791295    2.592990   19.634518    ( 0.0000,  0.0000,  0.0000)
  67 O      4.081432    4.449071   19.584327    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360734    0.381139   19.564243    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155930    2.310907   20.439420    ( 0.0000,  0.0000,  0.0000)
  70 O      7.744721    6.881476   19.557466    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078706    8.982935   19.579988    ( 0.0000,  0.0000,  0.0000)
  72 O      1.387606    4.848078   19.556585    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360117    6.750207   20.641228    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.862766    1.486760   14.215423    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.134624    3.708602   14.189922    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450414    1.490091   14.208310    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.710570    3.698502   14.196693    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.985493    4.436031   16.351036    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.709829    2.199244   16.335588    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.423422    4.450492   16.264178    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.147695    2.186387   16.276075    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.429728    5.927264   14.185493    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.715496    8.158233   14.193477    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.990452    5.902703   14.215039    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.267463    8.159854   14.183497    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.269942    6.654433   16.284391    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.990358    8.847732   16.315552    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.690492    6.653974   16.314769    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008757    1.475690   14.186217    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.281599    3.695197   14.192874    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.869653    4.454951   16.278919    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289596    2.201346   16.309777    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.839909    5.930074   14.187267    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.145165    8.150610   14.160616    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.414978    8.876771   16.279381    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.127293    6.670156   16.290294    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.860706    8.883466   16.252462    ( 0.0000,  0.0000,  0.0000)
 122 H      8.287422    1.697740   19.732299    ( 0.0000,  0.0000,  0.0000)
 123 H     15.023239    2.585927   18.691798    ( 0.0000,  0.0000,  0.0000)
 124 H     13.621379    2.518225   20.279887    ( 0.0000,  0.0000,  0.0000)
 125 H     10.194078    4.645959   19.822426    ( 0.0000,  0.0000,  0.0000)
 126 H     11.648019    4.483532   18.527857    ( 0.0000,  0.0000,  0.0000)
 127 H      8.656526    3.884856   19.921587    ( 0.0000,  0.0000,  0.0000)
 128 H     12.324755    1.616227   20.114038    ( 0.0000,  0.0000,  0.0000)
 129 H     12.015092    3.599037   19.890076    ( 0.0000,  0.0000,  0.0000)
 130 H      8.683272    5.590885   19.839610    ( 0.0000,  0.0000,  0.0000)
 131 H     15.078877    7.060876   18.549409    ( 0.0000,  0.0000,  0.0000)
 132 H     13.829660    6.740984   20.064330    ( 0.0000,  0.0000,  0.0000)
 133 H     10.765652    8.955069   19.661478    ( 0.0000,  0.0000,  0.0000)
 134 H     11.922594    8.891249   18.571614    ( 0.0000,  0.0000,  0.0000)
 135 H      8.568308    8.357179   19.661712    ( 0.0000,  0.0000,  0.0000)
 136 H      9.139191    9.300763   18.528047    ( 0.0000,  0.0000,  0.0000)
 137 H     12.362014    5.818315   20.032128    ( 0.0000,  0.0000,  0.0000)
 138 H     12.338999    7.543025   20.081257    ( 0.0000,  0.0000,  0.0000)
 139 O     15.235539    2.606216   19.668532    ( 0.0000,  0.0000,  0.0000)
 140 O     11.540608    4.517013   19.532068    ( 0.0000,  0.0000,  0.0000)
 141 O      9.120258    0.306637   19.539791    ( 0.0000,  0.0000,  0.0000)
 142 O     12.630923    2.510847   20.454717    ( 0.0000,  0.0000,  0.0000)
 143 O     15.202805    7.006748   19.561006    ( 0.0000,  0.0000,  0.0000)
 144 O     11.787891    8.890973   19.577758    ( 0.0000,  0.0000,  0.0000)
 145 O      9.182302    4.740293   20.239900    ( 0.0000,  0.0000,  0.0000)
 146 O     12.821113    6.665610   20.441003    ( 0.0000,  0.0000,  0.0000)
 147 H      6.339186    2.895066   17.273645    ( 0.0000,  0.0000,  0.0000)
 148 H     14.023966    2.895898   17.256710    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:44:23  -2.12   +inf  -544.541025    4             
iter:   2  02:45:13  -3.19  -2.52  -544.379594    3             
iter:   3  02:46:02  -3.84  -2.62  -544.290239    3             
iter:   4  02:46:52  -3.66  -2.73  -544.226050    4             
iter:   5  02:47:41  -3.94  -2.91  -544.188243    3             
iter:   6  02:48:31  -4.21  -3.06  -544.173762    3             
iter:   7  02:49:20  -4.80  -3.22  -544.168729    3             
iter:   8  02:50:10  -4.33  -3.38  -544.171658    2             
iter:   9  02:50:59  -5.13  -3.54  -544.166283    3             
iter:  10  02:51:48  -5.19  -3.76  -544.165938    3             
iter:  11  02:52:38  -5.28  -3.88  -544.167028    2             
iter:  12  02:53:27  -5.82  -3.71  -544.165553    2             
iter:  13  02:54:17  -5.93  -4.04  -544.165338    2             
iter:  14  02:55:06  -6.23  -4.16  -544.165404    2             
iter:  15  02:55:56  -7.03  -4.24  -544.165397    2             
iter:  16  02:56:45  -6.50  -4.38  -544.165419    2             
iter:  17  02:57:35  -7.03  -4.53  -544.165357    2             
iter:  18  02:58:24  -7.98  -4.80  -544.165363    2             

Converged after 18 iterations.

Dipole moment: (96.374777, -18.339608, 0.975147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1227.136860
Potential:     +917.260538
External:        +0.000000
XC:            -255.717932
Entropy (-ST):   -1.015199
Local:          +21.936490
--------------------------
Free energy:   -544.672962
Extrapolated:  -544.165363

Fermi level: -1.91032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02435    0.37886
  0   593     -1.98801    0.34251
  0   594     -1.89360    0.22915
  0   595     -1.87667    0.20833

  1   592     -2.03746    0.39049
  1   593     -2.02911    0.38318
  1   594     -1.98465    0.33886
  1   595     -1.85733    0.18527


No gap

Forces in eV/Ang:
  0 Cu    0.00206   -0.00757    0.03134
  1 Cu   -0.00863    0.00315    0.05560
  2 Cu   -0.00037   -0.00560    0.03648
  3 Cu    0.00137    0.00399    0.03455
  4 Cu   -0.02180   -0.00787   -0.04025
  5 Cu   -0.00538    0.04519    0.07193
  6 Cu   -0.02192    0.00454   -0.03711
  7 Cu   -0.02358    0.00001   -0.04293
  8 Cu   -0.02627   -0.01229   -0.15211
  9 Cu    0.04822   -0.04938    0.01440
 10 Cu   -0.00136   -0.05281   -0.05002
 11 Cu    0.03470   -0.00862   -0.04725
 12 Cu    0.03288   -0.00071    0.03973
 13 Cu   -0.05573   -0.03497    0.04004
 14 Cu   -0.12982   -0.03460   -0.06142
 15 Cu    0.00492    0.14744    0.08023
 16 Cu   -0.00038    0.00425    0.04908
 17 Cu    0.00977   -0.00046    0.03648
 18 Cu    0.00543   -0.00053    0.03378
 19 Cu   -0.01057   -0.00073    0.03877
 20 Cu   -0.02910   -0.04302    0.00448
 21 Cu   -0.01066   -0.00189   -0.04667
 22 Cu   -0.03315    0.00069   -0.05725
 23 Cu   -0.00459    0.05335    0.05309
 24 Cu   -0.00459   -0.05029    0.01195
 25 Cu   -0.01118    0.04770    0.00216
 26 Cu    0.05704   -0.04792    0.02519
 27 Cu    0.01715    0.02222   -0.00326
 28 Cu   -0.00422    0.00208   -0.04704
 29 Cu    0.04625    0.03204   -0.01073
 30 Cu    0.00188   -0.00368    0.04919
 31 Cu    0.00931    0.00021    0.04613
 32 Cu    0.01983    0.01968   -0.07833
 33 Cu   -0.00755   -0.02322   -0.05090
 34 Cu   -0.05735   -0.06435   -0.01716
 35 Cu   -0.00396    0.07225   -0.04075
 36 Cu    0.05878   -0.00970   -0.02805
 37 Cu    0.05077   -0.02865    0.08566
 38 Cu   -0.00259    0.00037    0.04125
 39 Cu    0.00261    0.00838    0.05250
 40 Cu   -0.03303   -0.00201   -0.08138
 41 Cu    0.00886   -0.00723   -0.06278
 42 Cu   -0.02177    0.01160   -0.02729
 43 Cu    0.11088    0.01823    0.01559
 44 Cu    0.02201   -0.00429    0.09091
 45 Cu    0.05731   -0.01260   -0.04153
 46 Cu    0.00971   -0.01707   -0.01966
 47 Cu   -0.07503   -0.08110    0.04005
 48 H     0.06495   -0.13411   -0.06896
 49 H     0.16341    0.05688    0.03541
 50 H    -0.09139    0.00053   -0.03130
 51 H    -0.03857   -0.02661   -0.02412
 52 H     0.01076   -0.02745    0.00798
 53 H    -0.03322   -0.05599   -0.01193
 54 H     0.01523   -0.01302   -0.05785
 55 H     0.14355    0.29218    0.11424
 56 H     0.07245   -0.10536    0.09183
 57 H    -0.07488    0.10902    0.01397
 58 H     0.00638   -0.03644   -0.05446
 59 H     0.03817   -0.05245    0.01451
 60 H    -0.01990    0.02283    0.02640
 61 H     0.04487    0.01819   -0.01481
 62 H    -0.07143   -0.13103    0.04774
 63 H     0.01207    0.01769   -0.10947
 64 H    -0.08670   -0.14293   -0.06193
 65 H     0.06629   -0.09129    0.03614
 66 O    -0.71689   -0.05489   -0.11910
 67 O     0.04898   -0.02452   -0.00822
 68 O     0.06866    0.16372    0.06900
 69 O    -0.07251   -0.15849   -0.30115
 70 O    -0.00545   -0.01097    0.02915
 71 O     0.03818    0.03045    0.02698
 72 O     0.06296    0.06916    0.04770
 73 O     0.03709    0.25655    0.01119
 74 Cu    0.00393   -0.00546    0.03338
 75 Cu   -0.00842    0.00204    0.05367
 76 Cu   -0.00206   -0.00482    0.03720
 77 Cu    0.00057    0.00360    0.03194
 78 Cu   -0.02788   -0.00263   -0.03974
 79 Cu   -0.00379    0.04885    0.04183
 80 Cu   -0.01911   -0.00158   -0.04597
 81 Cu   -0.02180   -0.00356   -0.06066
 82 Cu   -0.05121   -0.02413   -0.15265
 83 Cu    0.04267   -0.04006   -0.00361
 84 Cu    0.00318   -0.04177   -0.03896
 85 Cu    0.03796   -0.01536   -0.06542
 86 Cu    0.03678    0.00369    0.01997
 87 Cu   -0.05763   -0.03994    0.02578
 88 Cu   -0.12125   -0.04409   -0.05208
 89 Cu   -0.00296    0.13792    0.10680
 90 Cu   -0.00107    0.00261    0.05079
 91 Cu    0.01037    0.00042    0.03790
 92 Cu    0.00539    0.00133    0.03565
 93 Cu   -0.01009   -0.00084    0.04270
 94 Cu   -0.02567   -0.04491    0.00341
 95 Cu   -0.00289   -0.00104   -0.05211
 96 Cu   -0.03725   -0.00132   -0.06550
 97 Cu   -0.02340    0.06074    0.03406
 98 Cu   -0.00221   -0.03579    0.01353
 99 Cu   -0.01342    0.03594    0.00203
100 Cu    0.07094   -0.01902    0.02585
101 Cu    0.02519    0.00918    0.00238
102 Cu   -0.00982    0.00418   -0.05599
103 Cu    0.05488    0.02195   -0.00814
104 Cu    0.00011   -0.00283    0.04876
105 Cu    0.00920    0.00124    0.04461
106 Cu    0.02657    0.01206   -0.06352
107 Cu   -0.00504   -0.01449   -0.05768
108 Cu   -0.04335   -0.05261    0.00911
109 Cu    0.00114    0.04435   -0.05210
110 Cu    0.03960   -0.04481   -0.01383
111 Cu    0.03256   -0.02991    0.05963
112 Cu   -0.00250    0.00124    0.03930
113 Cu    0.00178    0.00569    0.05183
114 Cu   -0.03550   -0.01201   -0.08254
115 Cu    0.01512   -0.00992   -0.08088
116 Cu   -0.01926    0.00935   -0.02390
117 Cu    0.08956    0.01936    0.00090
118 Cu    0.00589   -0.01502    0.09202
119 Cu    0.05829    0.00573   -0.02485
120 Cu    0.02150    0.00074   -0.01461
121 Cu   -0.08594   -0.05376    0.05834
122 H     0.04789    0.06563   -0.02112
123 H    -0.02007   -0.01944   -0.24790
124 H     0.19478    0.03075   -0.08517
125 H    -0.01110    0.05161    0.27685
126 H    -0.04923    0.07421   -0.05664
127 H     0.07191    0.36928    0.27866
128 H    -0.03839   -0.02541    0.00509
129 H    -0.00806   -0.09019    0.14014
130 H     0.04907   -0.48582    0.42527
131 H     0.01236    0.00784    0.08212
132 H    -0.21723   -0.01961    0.14868
133 H     0.15074   -0.03185    0.00804
134 H     0.03412   -0.00515    0.06020
135 H     0.00355   -0.03586    0.00817
136 H     0.01893   -0.06411   -0.01464
137 H    -0.03557    0.15198    0.04725
138 H     0.00129   -0.14111    0.04637
139 O    -0.10328    0.18770    0.29435
140 O     0.23103    0.10096   -0.15299
141 O     0.00536   -0.06291   -0.00872
142 O    -0.10521   -0.14359    0.07398
143 O     0.00544   -0.14926   -0.08561
144 O    -0.12642    0.03853   -0.05346
145 O    -0.30719    0.12693   -0.73989
146 O     0.28592    0.00904   -0.26027
147 H    -0.04502    0.05818   -0.04436
148 H    -0.02946    0.06177   -0.05590

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146774    1.479788   14.207547    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.434958    3.697350   14.181884    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737250    1.484428   14.207215    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006614    3.697256   14.191090    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282374    4.437767   16.340835    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997598    2.200242   16.334413    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704032    4.445496   16.274261    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433064    2.193946   16.288952    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722674    5.927876   14.191226    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.007693    8.151071   14.190593    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.287295    5.904507   14.209028    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.572920    8.158024   14.177774    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572985    6.654123   16.260884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283365    8.851879   16.290817    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.993730    6.650516   16.309391    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296724    1.471698   14.183674    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579409    3.698847   14.186163    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162707    4.447064   16.262484    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584352    2.198976   16.302129    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.146426    5.929670   14.185152    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.436770    8.147499   14.178504    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712144    8.880586   16.276539    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.427070    6.667156   16.305194    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147752    8.881443   16.270550    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355916    1.775644   19.754471    ( 0.0000,  0.0000,  0.0000)
  49 H      7.462508    2.638785   18.612489    ( 0.0000,  0.0000,  0.0000)
  50 H      6.135318    2.368621   20.143895    ( 0.0000,  0.0000,  0.0000)
  51 H      3.063546    4.557168   19.694975    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195187    4.521509   18.578135    ( 0.0000,  0.0000,  0.0000)
  53 H      0.811179    4.007458   19.687239    ( 0.0000,  0.0000,  0.0000)
  54 H      1.424240    4.900569   18.537355    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709063    1.418035   20.044577    ( 0.0000,  0.0000,  0.0000)
  56 H      4.635811    3.165571   20.045441    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372615    6.178403   19.663887    ( 0.0000,  0.0000,  0.0000)
  58 H      7.565129    6.898680   18.574526    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797194    6.843048   19.997268    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059459    9.032711   19.666676    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208641    8.885617   18.582099    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800005    8.460704   19.706950    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363535    9.356324   18.548135    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888989    5.940234   20.282287    ( 0.0000,  0.0000,  0.0000)
  65 H      4.825315    7.517951   20.294173    ( 0.0000,  0.0000,  0.0000)
  66 O      7.650196    2.587294   19.606943    ( 0.0000,  0.0000,  0.0000)
  67 O      4.070056    4.454903   19.581162    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347143    0.392497   19.559755    ( 0.0000,  0.0000,  0.0000)
  69 O      5.139391    2.302442   20.443706    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745181    6.911485   19.563886    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070284    8.968050   19.579413    ( 0.0000,  0.0000,  0.0000)
  72 O      1.365568    4.852999   19.550195    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358988    6.748740   20.642489    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.860079    1.482227   14.203247    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145761    3.698109   14.184641    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449256    1.483367   14.205264    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721553    3.695936   14.187481    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995288    4.438211   16.342323    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704443    2.197809   16.334612    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421499    4.446657   16.255876    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146233    2.195193   16.286376    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440085    5.929705   14.188642    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721213    8.151265   14.191935    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.002082    5.905351   14.213406    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.282893    8.153750   14.183867    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.285517    6.652318   16.283785    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996703    8.847785   16.304293    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.708246    6.653084   16.314004    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007436    1.467574   14.185620    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289569    3.697385   14.184112    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877361    4.449805   16.273204    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295325    2.197007   16.306840    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.861632    5.927686   14.187188    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151755    8.150605   14.173034    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.425071    8.880333   16.278354    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143574    6.671852   16.291527    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.861238    8.881939   16.259119    ( 0.0000,  0.0000,  0.0000)
 122 H      8.179546    1.714437   19.698841    ( 0.0000,  0.0000,  0.0000)
 123 H     15.025733    2.615212   18.648948    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625989    2.512012   20.216416    ( 0.0000,  0.0000,  0.0000)
 125 H     10.284658    4.609480   19.785217    ( 0.0000,  0.0000,  0.0000)
 126 H     11.643956    4.467101   18.533058    ( 0.0000,  0.0000,  0.0000)
 127 H      8.626095    3.902212   19.879183    ( 0.0000,  0.0000,  0.0000)
 128 H     12.305212    1.605770   20.106836    ( 0.0000,  0.0000,  0.0000)
 129 H     12.035801    3.526562   19.922294    ( 0.0000,  0.0000,  0.0000)
 130 H      8.687216    5.574463   19.828425    ( 0.0000,  0.0000,  0.0000)
 131 H     15.072805    7.067281   18.552600    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835545    6.736584   20.058702    ( 0.0000,  0.0000,  0.0000)
 133 H     10.757091    8.970700   19.661624    ( 0.0000,  0.0000,  0.0000)
 134 H     11.919335    8.898470   18.577221    ( 0.0000,  0.0000,  0.0000)
 135 H      8.553901    8.390088   19.666877    ( 0.0000,  0.0000,  0.0000)
 136 H      9.126229    9.323860   18.526739    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358490    5.814872   20.032562    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336231    7.525602   20.089588    ( 0.0000,  0.0000,  0.0000)
 139 O     15.213852    2.610613   19.635613    ( 0.0000,  0.0000,  0.0000)
 140 O     11.551341    4.489744   19.541069    ( 0.0000,  0.0000,  0.0000)
 141 O      9.094195    0.348280   19.539930    ( 0.0000,  0.0000,  0.0000)
 142 O     12.636083    2.496271   20.444649    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192193    7.006161   19.561666    ( 0.0000,  0.0000,  0.0000)
 144 O     11.776821    8.901193   19.582238    ( 0.0000,  0.0000,  0.0000)
 145 O      9.197141    4.719423   20.133309    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827675    6.656343   20.437139    ( 0.0000,  0.0000,  0.0000)
 147 H      6.322024    2.915298   17.240536    ( 0.0000,  0.0000,  0.0000)
 148 H     14.018111    2.913722   17.231920    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:59:50  -2.24   +inf  -544.463636    3             
iter:   2  03:00:39  -3.48  -2.68  -544.389927    3             
iter:   3  03:01:29  -4.03  -2.79  -544.375350    3             
iter:   4  03:02:18  -3.51  -2.79  -544.328872    3             
iter:   5  03:03:07  -4.02  -2.87  -544.284982    3             
iter:   6  03:03:57  -4.29  -3.12  -544.271480    3             
iter:   7  03:04:46  -4.48  -3.31  -544.273679    3             
iter:   8  03:05:36  -4.85  -3.42  -544.267793    3             
iter:   9  03:06:25  -5.21  -3.60  -544.265856    2             
iter:  10  03:07:15  -5.62  -3.79  -544.265693    3             
iter:  11  03:08:04  -5.98  -3.92  -544.265471    2             
iter:  12  03:08:54  -5.90  -3.98  -544.265567    2             
iter:  13  03:09:43  -6.69  -4.14  -544.265522    2             
iter:  14  03:10:32  -6.50  -4.15  -544.265484    2             
iter:  15  03:11:22  -6.78  -4.44  -544.265513    2             
iter:  16  03:12:11  -7.16  -4.56  -544.265523    2             
iter:  17  03:13:01  -7.31  -4.71  -544.265507    2             
iter:  18  03:13:50  -7.65  -4.80  -544.265472    2             

Converged after 18 iterations.

Dipole moment: (94.260630, -17.247452, 0.983516) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.186634
Potential:     +915.886169
External:        +0.000000
XC:            -256.370200
Entropy (-ST):   -1.013973
Local:          +21.912179
--------------------------
Free energy:   -544.772458
Extrapolated:  -544.265472

Fermi level: -1.90734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02373    0.38103
  0   593     -1.98131    0.33847
  0   594     -1.89275    0.23180
  0   595     -1.87236    0.20672

  1   592     -2.03548    0.39135
  1   593     -2.02677    0.38376
  1   594     -1.98636    0.34394
  1   595     -1.85929    0.19108


No gap

Forces in eV/Ang:
  0 Cu    0.00181   -0.00726    0.03346
  1 Cu   -0.00842    0.00232    0.05461
  2 Cu   -0.00005   -0.00598    0.03898
  3 Cu    0.00166    0.00314    0.03307
  4 Cu   -0.01268   -0.01504   -0.06681
  5 Cu   -0.00401    0.02512    0.05787
  6 Cu   -0.01204   -0.00380   -0.05424
  7 Cu   -0.02577   -0.00816   -0.06508
  8 Cu   -0.01362   -0.00677   -0.06033
  9 Cu    0.02253   -0.01170    0.01324
 10 Cu    0.00947   -0.01966   -0.01908
 11 Cu    0.01133   -0.00814   -0.01555
 12 Cu    0.01236    0.00992    0.01310
 13 Cu   -0.03458   -0.02078    0.00762
 14 Cu   -0.05454   -0.01899   -0.02246
 15 Cu    0.00470    0.06322    0.03293
 16 Cu   -0.00049    0.00483    0.04898
 17 Cu    0.00947   -0.00017    0.03733
 18 Cu    0.00587   -0.00004    0.03560
 19 Cu   -0.01015   -0.00080    0.04067
 20 Cu   -0.01928   -0.04134   -0.00761
 21 Cu   -0.00583    0.00661   -0.05442
 22 Cu   -0.01922    0.01374   -0.06396
 23 Cu   -0.01173    0.01927    0.01733
 24 Cu    0.00352   -0.01512    0.00739
 25 Cu   -0.00459    0.02245    0.00201
 26 Cu    0.01845   -0.01767    0.01035
 27 Cu    0.00572    0.01145    0.00286
 28 Cu    0.00141   -0.00346   -0.01309
 29 Cu    0.01856    0.01680   -0.00201
 30 Cu    0.00175   -0.00317    0.04983
 31 Cu    0.00872   -0.00025    0.04453
 32 Cu    0.01316    0.00667   -0.09715
 33 Cu   -0.00056   -0.02096   -0.07929
 34 Cu   -0.02167   -0.02396    0.00099
 35 Cu   -0.00161    0.02478   -0.00773
 36 Cu    0.03461   -0.00736   -0.00911
 37 Cu    0.02730   -0.01423    0.03210
 38 Cu   -0.00260    0.00108    0.04245
 39 Cu    0.00235    0.00853    0.05672
 40 Cu   -0.01488   -0.00114   -0.07300
 41 Cu    0.00028   -0.00962   -0.06062
 42 Cu   -0.00491    0.01084   -0.02962
 43 Cu    0.04548    0.00714    0.00160
 44 Cu    0.00743   -0.00970    0.02048
 45 Cu    0.03383   -0.00805   -0.01242
 46 Cu    0.00359   -0.01279   -0.00504
 47 Cu   -0.03681   -0.03128    0.01910
 48 H     0.02689   -0.05297   -0.02011
 49 H     0.08459    0.00966    0.01343
 50 H    -0.04199   -0.00749    0.00381
 51 H    -0.03150   -0.00854   -0.00226
 52 H     0.00811   -0.01017    0.01750
 53 H     0.00208    0.00029   -0.01067
 54 H     0.00360   -0.00956    0.00097
 55 H     0.08306    0.12008    0.05286
 56 H     0.07315   -0.08922    0.06525
 57 H    -0.00723    0.01662    0.00071
 58 H    -0.00911   -0.01523   -0.03883
 59 H    -0.00908   -0.01440    0.00500
 60 H    -0.03166    0.01014    0.00853
 61 H     0.02134    0.00491   -0.04726
 62 H     0.00727   -0.00267    0.00141
 63 H     0.00291    0.00206   -0.03560
 64 H     0.04879    0.09320    0.04008
 65 H    -0.05967    0.09214   -0.04279
 66 O    -0.09761    0.04371   -0.06714
 67 O     0.04219   -0.02637   -0.01852
 68 O    -0.01446    0.02437    0.03832
 69 O    -0.07763    0.00165   -0.18874
 70 O     0.03760   -0.01186    0.03171
 71 O     0.03719    0.02279    0.05575
 72 O     0.00749    0.00519    0.00457
 73 O     0.01604   -0.18933    0.00063
 74 Cu    0.00316   -0.00536    0.03537
 75 Cu   -0.00883    0.00145    0.05259
 76 Cu   -0.00156   -0.00510    0.03811
 77 Cu    0.00105    0.00277    0.02947
 78 Cu   -0.01925   -0.01130   -0.06107
 79 Cu   -0.00089    0.02930    0.03644
 80 Cu   -0.00998   -0.01345   -0.06231
 81 Cu   -0.02263   -0.00944   -0.06995
 82 Cu   -0.02378   -0.00845   -0.05308
 83 Cu    0.01883   -0.00868    0.00794
 84 Cu    0.01210   -0.01558   -0.01433
 85 Cu    0.01386   -0.01081   -0.02214
 86 Cu    0.01340    0.00491    0.00430
 87 Cu   -0.02970   -0.02239    0.00159
 88 Cu   -0.05321   -0.02158   -0.01967
 89 Cu   -0.00492    0.05761    0.04223
 90 Cu   -0.00158    0.00261    0.05035
 91 Cu    0.01036    0.00085    0.04062
 92 Cu    0.00506    0.00154    0.03621
 93 Cu   -0.01069   -0.00096    0.04479
 94 Cu   -0.01596   -0.04214   -0.00028
 95 Cu    0.00276    0.00850   -0.05597
 96 Cu   -0.02332    0.01273   -0.06869
 97 Cu   -0.01759    0.02268    0.01056
 98 Cu    0.00443   -0.01029    0.00584
 99 Cu   -0.00661    0.01700   -0.00177
100 Cu    0.02511   -0.00580    0.00679
101 Cu    0.01094    0.00770    0.00207
102 Cu   -0.00197   -0.00069   -0.01945
103 Cu    0.01981    0.01444   -0.00265
104 Cu   -0.00025   -0.00236    0.04969
105 Cu    0.00836    0.00100    0.04405
106 Cu    0.01702    0.00123   -0.07831
107 Cu    0.00017   -0.01221   -0.08139
108 Cu   -0.01690   -0.01926    0.00908
109 Cu   -0.00145    0.01452   -0.01733
110 Cu    0.02273   -0.02062    0.00091
111 Cu    0.01191   -0.01059    0.02291
112 Cu   -0.00216    0.00210    0.03901
113 Cu    0.00180    0.00578    0.05408
114 Cu   -0.01396   -0.01114   -0.07425
115 Cu    0.00693   -0.00840   -0.07114
116 Cu   -0.00294    0.00853   -0.02730
117 Cu    0.03604    0.00715   -0.00230
118 Cu    0.00214   -0.01577    0.02248
119 Cu    0.03249   -0.00101   -0.00435
120 Cu    0.00501   -0.00524   -0.00192
121 Cu   -0.04238   -0.01948    0.02890
122 H     0.06550   -0.02873   -0.00696
123 H    -0.01525   -0.00779   -0.13336
124 H     0.04585    0.00152   -0.03147
125 H    -0.06021    0.03409    0.06807
126 H    -0.01162    0.01995   -0.00916
127 H     0.07432    0.13252    0.07606
128 H    -0.01695   -0.05264   -0.01380
129 H    -0.02049    0.03521    0.02584
130 H     0.05609   -0.16232    0.10610
131 H     0.00427    0.00112   -0.01701
132 H    -0.11696   -0.00560    0.07620
133 H     0.06882   -0.01371    0.00224
134 H     0.01133   -0.00114    0.03930
135 H     0.01284   -0.00679   -0.00549
136 H     0.00493   -0.03172    0.02217
137 H     0.02238    0.09718    0.04935
138 H     0.03552   -0.08994    0.04201
139 O    -0.02323    0.06961    0.12356
140 O     0.08094   -0.04709   -0.02352
141 O    -0.00912   -0.02384   -0.02356
142 O    -0.02481    0.02178    0.03595
143 O    -0.01716   -0.03549    0.02122
144 O    -0.05372    0.00437   -0.03990
145 O    -0.12098    0.03165    0.17018
146 O     0.07621    0.00155   -0.17830
147 H    -0.02055    0.02760   -0.00378
148 H    -0.01334    0.02901   -0.01691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146773    1.480032   14.208244    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.434325    3.697964   14.182184    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737277    1.484884   14.207551    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006012    3.697401   14.191591    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281984    4.437572   16.341299    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997994    2.200348   16.334683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704226    4.445639   16.275079    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433174    2.193497   16.288726    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722031    5.927792   14.191053    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.007371    8.151528   14.190802    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.286696    5.904330   14.209163    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.572139    8.158466   14.177790    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572158    6.654136   16.261065    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283021    8.851780   16.291551    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.992866    6.650431   16.309643    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296848    1.472170   14.183915    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579042    3.698579   14.186567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162262    4.447197   16.262957    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584117    2.199098   16.302259    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.145212    5.929777   14.185170    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.436334    8.147537   14.177947    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.711678    8.880533   16.276931    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.426326    6.667187   16.305191    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147664    8.881746   16.270277    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357083    1.775845   19.757014    ( 0.0000,  0.0000,  0.0000)
  49 H      7.467087    2.637410   18.614506    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136277    2.368579   20.146246    ( 0.0000,  0.0000,  0.0000)
  51 H      3.064145    4.556786   19.695852    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195275    4.522233   18.578261    ( 0.0000,  0.0000,  0.0000)
  53 H      0.812221    4.007377   19.687796    ( 0.0000,  0.0000,  0.0000)
  54 H      1.425203    4.900263   18.537782    ( 0.0000,  0.0000,  0.0000)
  55 H      4.710072    1.417626   20.044014    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637081    3.166530   20.044298    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373244    6.178319   19.663776    ( 0.0000,  0.0000,  0.0000)
  58 H      7.564950    6.897842   18.574153    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796940    6.842435   19.996977    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059765    9.033120   19.666906    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208601    8.886043   18.581968    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800670    8.460230   19.706452    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363836    9.356755   18.548592    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889130    5.940664   20.282431    ( 0.0000,  0.0000,  0.0000)
  65 H      4.825360    7.518410   20.294002    ( 0.0000,  0.0000,  0.0000)
  66 O      7.657712    2.587597   19.608412    ( 0.0000,  0.0000,  0.0000)
  67 O      4.070662    4.454592   19.581330    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347867    0.391892   19.559994    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140272    2.302893   20.443478    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745157    6.909886   19.563544    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070732    8.968843   19.579444    ( 0.0000,  0.0000,  0.0000)
  72 O      1.366742    4.852737   19.550535    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359048    6.748819   20.642422    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.860222    1.482468   14.203895    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145168    3.698668   14.184922    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449318    1.483725   14.205426    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720968    3.696073   14.187971    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.994766    4.438095   16.342787    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704730    2.197885   16.334664    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.421602    4.446861   16.256318    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146311    2.194724   16.285827    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439533    5.929575   14.188474    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.720908    8.151636   14.192018    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.001462    5.905210   14.213493    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.282072    8.154075   14.183847    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.284687    6.652431   16.283817    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996365    8.847782   16.304892    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.707300    6.653131   16.314045    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007506    1.468007   14.185652    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289145    3.697269   14.184579    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876950    4.450079   16.273508    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295020    2.197238   16.306996    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.860475    5.927813   14.187192    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151404    8.150606   14.172372    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.424533    8.880143   16.278409    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142707    6.671761   16.291461    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.861210    8.882020   16.258765    ( 0.0000,  0.0000,  0.0000)
 122 H      8.185293    1.713548   19.700624    ( 0.0000,  0.0000,  0.0000)
 123 H     15.025600    2.613652   18.651230    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625744    2.512343   20.219797    ( 0.0000,  0.0000,  0.0000)
 125 H     10.279833    4.611423   19.787199    ( 0.0000,  0.0000,  0.0000)
 126 H     11.644172    4.467976   18.532781    ( 0.0000,  0.0000,  0.0000)
 127 H      8.627716    3.901288   19.881442    ( 0.0000,  0.0000,  0.0000)
 128 H     12.306253    1.606327   20.107219    ( 0.0000,  0.0000,  0.0000)
 129 H     12.034698    3.530422   19.920577    ( 0.0000,  0.0000,  0.0000)
 130 H      8.687006    5.575338   19.829021    ( 0.0000,  0.0000,  0.0000)
 131 H     15.073129    7.066940   18.552430    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835232    6.736819   20.059002    ( 0.0000,  0.0000,  0.0000)
 133 H     10.757547    8.969868   19.661616    ( 0.0000,  0.0000,  0.0000)
 134 H     11.919508    8.898085   18.576922    ( 0.0000,  0.0000,  0.0000)
 135 H      8.554668    8.388335   19.666602    ( 0.0000,  0.0000,  0.0000)
 136 H      9.126919    9.322629   18.526809    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358678    5.815055   20.032539    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336378    7.526530   20.089144    ( 0.0000,  0.0000,  0.0000)
 139 O     15.215007    2.610378   19.637366    ( 0.0000,  0.0000,  0.0000)
 140 O     11.550769    4.491197   19.540590    ( 0.0000,  0.0000,  0.0000)
 141 O      9.095583    0.346061   19.539923    ( 0.0000,  0.0000,  0.0000)
 142 O     12.635808    2.497047   20.445185    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192758    7.006193   19.561631    ( 0.0000,  0.0000,  0.0000)
 144 O     11.777411    8.900649   19.581999    ( 0.0000,  0.0000,  0.0000)
 145 O      9.196350    4.720534   20.138987    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827325    6.656836   20.437344    ( 0.0000,  0.0000,  0.0000)
 147 H      6.322938    2.914220   17.242299    ( 0.0000,  0.0000,  0.0000)
 148 H     14.018423    2.912772   17.233241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:15:16  -4.78   +inf  -544.266987    3             
iter:   2  03:16:05  -5.83  -3.83  -544.266446    2             
iter:   3  03:16:55  -6.49  -3.92  -544.266281    2             
iter:   4  03:17:44  -5.97  -4.07  -544.266139    2             
iter:   5  03:18:34  -6.68  -4.25  -544.266026    2             
iter:   6  03:19:23  -6.70  -4.38  -544.265990    2             
iter:   7  03:20:12  -7.25  -4.57  -544.266008    2             
iter:   8  03:21:02  -7.28  -4.71  -544.266020    2             
iter:   9  03:21:51  -7.57  -4.88  -544.265986    2             

Converged after 9 iterations.

Dipole moment: (94.387934, -17.312143, 0.983528) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.200694
Potential:     +915.873795
External:        +0.000000
XC:            -256.344796
Entropy (-ST):   -1.014024
Local:          +21.912721
--------------------------
Free energy:   -544.772997
Extrapolated:  -544.265986

Fermi level: -1.90737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02363    0.38090
  0   593     -1.98157    0.33871
  0   594     -1.89265    0.23163
  0   595     -1.87247    0.20681

  1   592     -2.03540    0.39125
  1   593     -2.02687    0.38382
  1   594     -1.98617    0.34370
  1   595     -1.85906    0.19075


No gap

Forces in eV/Ang:
  0 Cu    0.00168   -0.00790    0.03261
  1 Cu   -0.00843    0.00238    0.05446
  2 Cu   -0.00004   -0.00668    0.03802
  3 Cu    0.00165    0.00310    0.03271
  4 Cu   -0.01297   -0.01464   -0.06511
  5 Cu   -0.00410    0.02637    0.05878
  6 Cu   -0.01222   -0.00317   -0.05309
  7 Cu   -0.02530   -0.00788   -0.06370
  8 Cu   -0.01429   -0.00685   -0.06454
  9 Cu    0.02360   -0.01379    0.01403
 10 Cu    0.00873   -0.02123   -0.02081
 11 Cu    0.01209   -0.00811   -0.01822
 12 Cu    0.01241    0.00701    0.01258
 13 Cu   -0.03617   -0.02106    0.00824
 14 Cu   -0.06052   -0.02086   -0.02394
 15 Cu    0.00389    0.06822    0.03703
 16 Cu   -0.00058    0.00532    0.04889
 17 Cu    0.00935   -0.00010    0.03711
 18 Cu    0.00579    0.00050    0.03483
 19 Cu   -0.01029   -0.00077    0.03984
 20 Cu   -0.01956   -0.04159   -0.00665
 21 Cu   -0.00552    0.00627   -0.05407
 22 Cu   -0.01996    0.01307   -0.06337
 23 Cu   -0.01149    0.02122    0.01915
 24 Cu    0.00299   -0.01704    0.00698
 25 Cu   -0.00510    0.02400    0.00064
 26 Cu    0.02033   -0.01924    0.00947
 27 Cu    0.00622    0.01242   -0.00060
 28 Cu    0.00013   -0.00283   -0.01753
 29 Cu    0.01899    0.01764   -0.00379
 30 Cu    0.00181   -0.00363    0.04956
 31 Cu    0.00876   -0.00026    0.04501
 32 Cu    0.01382    0.00728   -0.09588
 33 Cu   -0.00094   -0.02115   -0.07753
 34 Cu   -0.02375   -0.02638   -0.00122
 35 Cu   -0.00173    0.02762   -0.01123
 36 Cu    0.03561   -0.00825   -0.00830
 37 Cu    0.02763   -0.01463    0.03043
 38 Cu   -0.00258    0.00159    0.04173
 39 Cu    0.00224    0.00865    0.05523
 40 Cu   -0.01609   -0.00118   -0.07397
 41 Cu    0.00130   -0.00957   -0.06103
 42 Cu   -0.00569    0.01089   -0.02986
 43 Cu    0.04859    0.00753    0.00318
 44 Cu    0.00824   -0.00925    0.02467
 45 Cu    0.03426   -0.00737   -0.01362
 46 Cu    0.00200   -0.01303   -0.00519
 47 Cu   -0.03999   -0.03347    0.02249
 48 H     0.02967   -0.05753   -0.02089
 49 H     0.09142    0.01006    0.01344
 50 H    -0.04060   -0.00738    0.00256
 51 H    -0.03121   -0.00970   -0.00297
 52 H     0.00741   -0.01046    0.01685
 53 H     0.00038   -0.00254   -0.01113
 54 H     0.00467   -0.01016   -0.00184
 55 H     0.08752    0.13122    0.05631
 56 H     0.07423   -0.09106    0.06588
 57 H    -0.01045    0.02093    0.00122
 58 H    -0.00857   -0.01666   -0.03998
 59 H    -0.00670   -0.01613    0.00499
 60 H    -0.03074    0.01094    0.00935
 61 H     0.02173    0.00570   -0.04566
 62 H     0.00332   -0.00968    0.00319
 63 H     0.00337    0.00345   -0.03965
 64 H     0.04129    0.08139    0.03487
 65 H    -0.05300    0.08243   -0.03866
 66 O    -0.14048    0.02742   -0.05607
 67 O     0.04065   -0.02421   -0.01949
 68 O    -0.01096    0.03200    0.04151
 69 O    -0.09446   -0.00650   -0.19659
 70 O     0.03203   -0.00450    0.03219
 71 O     0.03451    0.01936    0.05292
 72 O     0.00891    0.01130    0.00598
 73 O     0.01585   -0.16350    0.00093
 74 Cu    0.00314   -0.00587    0.03517
 75 Cu   -0.00879    0.00137    0.05284
 76 Cu   -0.00162   -0.00541    0.03816
 77 Cu    0.00083    0.00267    0.03010
 78 Cu   -0.01998   -0.01081   -0.05928
 79 Cu   -0.00135    0.03047    0.03735
 80 Cu   -0.01068   -0.01260   -0.06085
 81 Cu   -0.02282   -0.00933   -0.06896
 82 Cu   -0.02464   -0.00952   -0.06006
 83 Cu    0.02045   -0.01011    0.00639
 84 Cu    0.01203   -0.01703   -0.01608
 85 Cu    0.01475   -0.01126   -0.02501
 86 Cu    0.01516    0.00398    0.00612
 87 Cu   -0.03011   -0.02360    0.00249
 88 Cu   -0.05595   -0.02338   -0.02189
 89 Cu   -0.00366    0.06217    0.04412
 90 Cu   -0.00135    0.00329    0.05019
 91 Cu    0.01052    0.00095    0.03964
 92 Cu    0.00510    0.00205    0.03634
 93 Cu   -0.01050   -0.00082    0.04422
 94 Cu   -0.01682   -0.04239   -0.00009
 95 Cu    0.00241    0.00806   -0.05558
 96 Cu   -0.02437    0.01199   -0.06877
 97 Cu   -0.01816    0.02494    0.01141
 98 Cu    0.00382   -0.01131    0.00663
 99 Cu   -0.00756    0.01805   -0.00127
100 Cu    0.02679   -0.00602    0.00862
101 Cu    0.01156    0.00807    0.00369
102 Cu   -0.00190    0.00021   -0.02025
103 Cu    0.02243    0.01518   -0.00285
104 Cu   -0.00009   -0.00304    0.04923
105 Cu    0.00852    0.00088    0.04391
106 Cu    0.01746    0.00173   -0.07739
107 Cu   -0.00006   -0.01240   -0.07966
108 Cu   -0.01858   -0.02116    0.00952
109 Cu   -0.00145    0.01583   -0.01858
110 Cu    0.02505   -0.02234   -0.00326
111 Cu    0.01344   -0.01174    0.02650
112 Cu   -0.00237    0.00238    0.03930
113 Cu    0.00181    0.00599    0.05368
114 Cu   -0.01535   -0.01120   -0.07449
115 Cu    0.00747   -0.00857   -0.07140
116 Cu   -0.00395    0.00854   -0.02675
117 Cu    0.03885    0.00823   -0.00343
118 Cu    0.00254   -0.01587    0.02497
119 Cu    0.03559   -0.00043   -0.00571
120 Cu    0.00668   -0.00471   -0.00455
121 Cu   -0.04420   -0.02114    0.02808
122 H     0.06768   -0.02755   -0.00584
123 H    -0.01514   -0.00972   -0.13849
124 H     0.05493    0.00431   -0.03337
125 H    -0.06177    0.03621    0.07714
126 H    -0.01463    0.02334   -0.01089
127 H     0.07805    0.14880    0.08599
128 H    -0.01780   -0.05066   -0.01341
129 H    -0.02184    0.03337    0.02936
130 H     0.05687   -0.18007    0.11899
131 H     0.00485    0.00118   -0.01164
132 H    -0.12153   -0.00638    0.07988
133 H     0.07520   -0.01496    0.00239
134 H     0.01285   -0.00138    0.04059
135 H     0.01262   -0.00995   -0.00502
136 H     0.00664   -0.03480    0.02012
137 H     0.01956    0.10017    0.04927
138 H     0.03455   -0.09285    0.04220
139 O    -0.02583    0.07717    0.13168
140 O     0.07029   -0.03453   -0.03019
141 O    -0.00939   -0.02836   -0.02049
142 O    -0.04307    0.02625    0.02887
143 O    -0.01673   -0.04170    0.01377
144 O    -0.05896    0.00877   -0.04397
145 O    -0.14757    0.03949    0.15794
146 O     0.08377    0.00480   -0.18331
147 H    -0.02176    0.02943   -0.00467
148 H    -0.01390    0.03105   -0.01844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146233    1.480804   14.209588    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.432389    3.701080   14.185529    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738426    1.485750   14.208330    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002901    3.697673   14.193647    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280164    4.438234   16.343353    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997273    2.198967   16.335848    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702013    4.444801   16.278844    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433740    2.194118   16.290296    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.717033    5.928320   14.191359    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.006380    8.153488   14.192824    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.282696    5.905562   14.209892    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.568607    8.159798   14.178581    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.568124    6.655090   16.262022    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281493    8.850467   16.295865    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.988468    6.651557   16.311009    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296721    1.473328   14.186043    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577231    3.698562   14.189192    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162560    4.447035   16.266039    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583459    2.199536   16.305057    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.140751    5.930480   14.185612    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.434482    8.146373   14.175564    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.711590    8.878622   16.279399    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.422113    6.665897   16.305781    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144856    8.881608   16.270894    ( 0.0000,  0.0000,  0.0000)
  48 H      0.362900    1.777723   19.770515    ( 0.0000,  0.0000,  0.0000)
  49 H      7.503397    2.630677   18.625019    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140318    2.368759   20.158582    ( 0.0000,  0.0000,  0.0000)
  51 H      3.068984    4.553340   19.700138    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197524    4.525146   18.578977    ( 0.0000,  0.0000,  0.0000)
  53 H      0.818173    4.006453   19.690248    ( 0.0000,  0.0000,  0.0000)
  54 H      1.431320    4.897400   18.539367    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718915    1.418917   20.041509    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646269    3.171757   20.038725    ( 0.0000,  0.0000,  0.0000)
  57 H      0.376860    6.178833   19.662947    ( 0.0000,  0.0000,  0.0000)
  58 H      7.563622    6.891351   18.571486    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796599    6.837266   19.994824    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062563    9.036055   19.668906    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209722    8.889542   18.582323    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804133    8.455356   19.703445    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365494    9.359358   18.549874    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888766    5.941360   20.282131    ( 0.0000,  0.0000,  0.0000)
  65 H      4.826301    7.520591   20.292995    ( 0.0000,  0.0000,  0.0000)
  66 O      7.695842    2.586391   19.613130    ( 0.0000,  0.0000,  0.0000)
  67 O      4.072921    4.450598   19.583651    ( 0.0000,  0.0000,  0.0000)
  68 O      1.352555    0.392196   19.563766    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148112    2.304960   20.435330    ( 0.0000,  0.0000,  0.0000)
  70 O      7.744997    6.898599   19.562996    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074121    8.974810   19.579113    ( 0.0000,  0.0000,  0.0000)
  72 O      1.374956    4.851672   19.554468    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360422    6.753660   20.642453    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.860049    1.483117   14.205329    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.143305    3.701714   14.187908    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450983    1.484281   14.205695    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.718110    3.695910   14.189879    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.992660    4.438788   16.344572    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704351    2.196278   16.333723    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.419442    4.446200   16.257542    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146643    2.194948   16.285135    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.434654    5.929902   14.188296    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.720047    8.153459   14.193136    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.997056    5.906070   14.213613    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.278666    8.155635   14.184293    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.281213    6.653781   16.285051    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995176    8.847610   16.308777    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.702971    6.654816   16.314507    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007277    1.469313   14.187272    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.286778    3.697347   14.187115    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876966    4.450274   16.275668    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293360    2.198503   16.310074    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.855717    5.928706   14.187265    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149710    8.148676   14.169348    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.424448    8.878047   16.278839    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.137929    6.669972   16.291420    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858461    8.881080   16.258431    ( 0.0000,  0.0000,  0.0000)
 122 H      8.223584    1.711267   19.709549    ( 0.0000,  0.0000,  0.0000)
 123 H     15.024883    2.604102   18.660408    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625373    2.514622   20.237846    ( 0.0000,  0.0000,  0.0000)
 125 H     10.246242    4.626395   19.805459    ( 0.0000,  0.0000,  0.0000)
 126 H     11.646466    4.473421   18.528666    ( 0.0000,  0.0000,  0.0000)
 127 H      8.639675    3.900201   19.899705    ( 0.0000,  0.0000,  0.0000)
 128 H     12.312763    1.608177   20.109901    ( 0.0000,  0.0000,  0.0000)
 129 H     12.027716    3.555517   19.912362    ( 0.0000,  0.0000,  0.0000)
 130 H      8.686553    5.575606   19.839683    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075958    7.064592   18.553843    ( 0.0000,  0.0000,  0.0000)
 132 H     13.830140    6.738160   20.064019    ( 0.0000,  0.0000,  0.0000)
 133 H     10.762859    8.963758   19.661224    ( 0.0000,  0.0000,  0.0000)
 134 H     11.921841    8.895580   18.575058    ( 0.0000,  0.0000,  0.0000)
 135 H      8.559459    8.375672   19.664373    ( 0.0000,  0.0000,  0.0000)
 136 H      9.131555    9.312332   18.527023    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359890    5.818572   20.033477    ( 0.0000,  0.0000,  0.0000)
 138 H     12.337931    7.530170   20.087384    ( 0.0000,  0.0000,  0.0000)
 139 O     15.222151    2.609447   19.648609    ( 0.0000,  0.0000,  0.0000)
 140 O     11.549357    4.499852   19.537919    ( 0.0000,  0.0000,  0.0000)
 141 O      9.103858    0.331436   19.541320    ( 0.0000,  0.0000,  0.0000)
 142 O     12.634130    2.500279   20.449838    ( 0.0000,  0.0000,  0.0000)
 143 O     15.194870    7.003918   19.559214    ( 0.0000,  0.0000,  0.0000)
 144 O     11.780721    8.896932   19.581213    ( 0.0000,  0.0000,  0.0000)
 145 O      9.191486    4.728016   20.184058    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829662    6.659423   20.434060    ( 0.0000,  0.0000,  0.0000)
 147 H      6.324059    2.911879   17.252699    ( 0.0000,  0.0000,  0.0000)
 148 H     14.017227    2.911260   17.239601    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:23:16  -3.15   +inf  -544.326626    3             
iter:   2  03:24:06  -4.10  -2.95  -544.303652    3             
iter:   3  03:24:56  -4.78  -3.06  -544.289012    3             
iter:   4  03:25:45  -4.55  -3.22  -544.281050    3             
iter:   5  03:26:35  -4.81  -3.38  -544.275412    3             
iter:   6  03:27:24  -5.27  -3.55  -544.274316    3             
iter:   7  03:28:14  -5.63  -3.66  -544.273682    3             
iter:   8  03:29:03  -5.26  -3.85  -544.274528    2             
iter:   9  03:29:53  -6.05  -3.97  -544.273771    2             
iter:  10  03:30:42  -5.81  -4.10  -544.273532    2             
iter:  11  03:31:32  -6.82  -4.26  -544.273474    2             
iter:  12  03:32:21  -6.50  -4.34  -544.273374    2             
iter:  13  03:33:11  -6.52  -4.29  -544.273375    2             
iter:  14  03:34:00  -7.45  -4.65  -544.273392    2             

Converged after 14 iterations.

Dipole moment: (94.959663, -17.477286, 0.986312) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.865289
Potential:     +916.403624
External:        +0.000000
XC:            -256.214305
Entropy (-ST):   -1.014290
Local:          +21.909723
--------------------------
Free energy:   -544.780537
Extrapolated:  -544.273392

Fermi level: -1.90626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02248    0.38086
  0   593     -1.98079    0.33907
  0   594     -1.89108    0.23106
  0   595     -1.87191    0.20748

  1   592     -2.03395    0.39096
  1   593     -2.02595    0.38399
  1   594     -1.98349    0.34201
  1   595     -1.85632    0.18885


No gap

Forces in eV/Ang:
  0 Cu    0.00193   -0.00737    0.03369
  1 Cu   -0.00861    0.00234    0.05564
  2 Cu    0.00018   -0.00625    0.03903
  3 Cu    0.00200    0.00324    0.03381
  4 Cu   -0.01629   -0.01248   -0.05808
  5 Cu   -0.00343    0.02889    0.06037
  6 Cu   -0.01430   -0.00246   -0.04501
  7 Cu   -0.02344   -0.00702   -0.05920
  8 Cu   -0.01176   -0.00467   -0.06238
  9 Cu    0.02263   -0.03125   -0.00151
 10 Cu   -0.00741   -0.02466   -0.01944
 11 Cu    0.02089   -0.00279   -0.02180
 12 Cu    0.01152   -0.00958    0.01998
 13 Cu   -0.01909   -0.00947    0.02007
 14 Cu   -0.05175   -0.01259   -0.02930
 15 Cu   -0.00444    0.05862    0.03227
 16 Cu   -0.00094    0.00502    0.04978
 17 Cu    0.00894   -0.00014    0.03853
 18 Cu    0.00572    0.00005    0.03597
 19 Cu   -0.01039   -0.00076    0.04092
 20 Cu   -0.02207   -0.04043   -0.00446
 21 Cu   -0.00896    0.00508   -0.04986
 22 Cu   -0.02408    0.01107   -0.06003
 23 Cu    0.00529    0.02097    0.02318
 24 Cu   -0.00166   -0.02495   -0.00079
 25 Cu   -0.00346    0.01698    0.00080
 26 Cu    0.02942   -0.02155    0.00617
 27 Cu    0.00852    0.00307   -0.00333
 28 Cu   -0.00154    0.00590   -0.02795
 29 Cu    0.02319    0.00472   -0.00593
 30 Cu    0.00141   -0.00339    0.05102
 31 Cu    0.00816   -0.00036    0.04614
 32 Cu    0.01279    0.00900   -0.09084
 33 Cu   -0.00118   -0.01886   -0.06828
 34 Cu   -0.02407   -0.02801   -0.00628
 35 Cu   -0.00389    0.03225   -0.01918
 36 Cu    0.02021   -0.00570   -0.01521
 37 Cu    0.01813   -0.01080    0.03404
 38 Cu   -0.00204    0.00110    0.04289
 39 Cu    0.00254    0.00850    0.05643
 40 Cu   -0.02081   -0.00170   -0.07599
 41 Cu    0.00438   -0.00898   -0.06100
 42 Cu   -0.00933    0.01006   -0.02765
 43 Cu    0.04975    0.00547    0.00504
 44 Cu    0.00972    0.00491    0.04629
 45 Cu    0.01691    0.00180   -0.02737
 46 Cu    0.00804   -0.00556   -0.00850
 47 Cu   -0.02854   -0.02767    0.01686
 48 H     0.07372   -0.12629   -0.01782
 49 H     0.05781    0.02518   -0.16376
 50 H     0.09860   -0.01241   -0.07363
 51 H    -0.13383   -0.00641    0.00559
 52 H    -0.00335   -0.02137    0.07182
 53 H     0.00945    0.00800    0.00040
 54 H     0.00978   -0.00416    0.07113
 55 H     0.05837    0.07128    0.00795
 56 H     0.04346   -0.06339    0.04082
 57 H     0.00004    0.00377    0.00373
 58 H     0.01246   -0.02468    0.02157
 59 H    -0.03612   -0.01554    0.03259
 60 H    -0.03040    0.01777    0.00714
 61 H     0.02855    0.00628   -0.07610
 62 H     0.07074    0.10084    0.00851
 63 H     0.01293    0.01566    0.05065
 64 H     0.11574    0.21256    0.09810
 65 H    -0.07997    0.13514   -0.06014
 66 O    -0.22581    0.03164    0.13788
 67 O     0.17095   -0.00635   -0.08489
 68 O    -0.08965   -0.11198   -0.05868
 69 O    -0.19781    0.03150   -0.03499
 70 O     0.05712   -0.01342   -0.06232
 71 O     0.02378    0.01968    0.09494
 72 O     0.00650   -0.01017   -0.08527
 73 O    -0.04455   -0.37226   -0.04340
 74 Cu    0.00345   -0.00545    0.03686
 75 Cu   -0.00839    0.00130    0.05460
 76 Cu   -0.00214   -0.00516    0.03953
 77 Cu    0.00074    0.00282    0.03167
 78 Cu   -0.02311   -0.00895   -0.05292
 79 Cu   -0.00087    0.03284    0.03898
 80 Cu   -0.01256   -0.01177   -0.05418
 81 Cu   -0.02070   -0.00864   -0.06651
 82 Cu   -0.02393   -0.01026   -0.06615
 83 Cu    0.01925   -0.02725   -0.01260
 84 Cu   -0.00692   -0.01957   -0.01764
 85 Cu    0.02144   -0.00539   -0.03121
 86 Cu    0.01387   -0.00508    0.00502
 87 Cu   -0.02053   -0.01215    0.01097
 88 Cu   -0.04639   -0.01849   -0.02791
 89 Cu   -0.00994    0.05537    0.04554
 90 Cu   -0.00096    0.00295    0.05140
 91 Cu    0.01082    0.00098    0.04108
 92 Cu    0.00502    0.00173    0.03792
 93 Cu   -0.01012   -0.00063    0.04592
 94 Cu   -0.01870   -0.04133    0.00088
 95 Cu   -0.00116    0.00648   -0.05232
 96 Cu   -0.02735    0.01010   -0.06533
 97 Cu   -0.00379    0.02549    0.01347
 98 Cu    0.00013   -0.01786   -0.00098
 99 Cu   -0.00172    0.01362    0.00141
100 Cu    0.03637   -0.00936    0.00841
101 Cu    0.01346   -0.00317   -0.01030
102 Cu   -0.00300    0.00728   -0.03301
103 Cu    0.02718    0.00067   -0.00571
104 Cu    0.00031   -0.00272    0.05139
105 Cu    0.00885    0.00074    0.04522
106 Cu    0.01645    0.00339   -0.07400
107 Cu   -0.00082   -0.01068   -0.07042
108 Cu   -0.01666   -0.02390    0.00466
109 Cu    0.00200    0.01983   -0.02347
110 Cu    0.00897   -0.02358   -0.01167
111 Cu    0.01433   -0.01408    0.02543
112 Cu   -0.00279    0.00198    0.04044
113 Cu    0.00153    0.00593    0.05544
114 Cu   -0.02112   -0.01122   -0.07747
115 Cu    0.01075   -0.00826   -0.07348
116 Cu   -0.00805    0.00798   -0.02502
117 Cu    0.04091    0.00547   -0.00248
118 Cu    0.00190    0.00126    0.04523
119 Cu    0.01828    0.00866   -0.01485
120 Cu    0.01273    0.00421   -0.00730
121 Cu   -0.03398   -0.01624    0.02574
122 H     0.01987   -0.00408   -0.01299
123 H     0.01522   -0.00313    0.00114
124 H     0.04551    0.00657   -0.03613
125 H    -0.02879    0.02709    0.13064
126 H    -0.03501    0.03303    0.06684
127 H     0.04213    0.15030    0.13630
128 H    -0.01865   -0.02327   -0.00007
129 H    -0.02318    0.00065    0.04160
130 H     0.00889   -0.15837    0.17441
131 H    -0.01193    0.00607   -0.12075
132 H     0.00632   -0.01544    0.01099
133 H     0.01085   -0.01277    0.01351
134 H     0.01465   -0.00315    0.07480
135 H     0.00822   -0.00479    0.01347
136 H     0.01263   -0.04042    0.05674
137 H    -0.00033    0.03054    0.00464
138 H     0.02833   -0.06499    0.02668
139 O    -0.13038    0.15924   -0.02015
140 O     0.08210    0.02503   -0.11597
141 O    -0.00271   -0.04444   -0.07506
142 O    -0.01252   -0.02555    0.02465
143 O     0.02342   -0.00406    0.13475
144 O     0.01188   -0.00233   -0.08052
145 O    -0.12537    0.00423   -0.03570
146 O    -0.05704    0.04243   -0.04142
147 H    -0.02590    0.03227   -0.03580
148 H    -0.01448    0.03326   -0.03216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144725    1.479342   14.204483    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.436931    3.699633   14.190354    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741199    1.480920   14.206196    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003709    3.695809   14.192815    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280591    4.444160   16.341604    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988717    2.193155   16.334079    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694250    4.439880   16.277543    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433200    2.201613   16.298256    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.712806    5.930306   14.194759    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009251    8.152647   14.194893    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.280617    5.911553   14.210358    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.570741    8.157183   14.180172    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.569739    6.656707   16.263706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283121    8.848703   16.297553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.989713    6.655108   16.312666    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295185    1.469889   14.190156    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577699    3.702129   14.192207    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170300    4.444113   16.267267    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584541    2.199514   16.311500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.146226    5.930160   14.186283    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.435748    8.142972   14.176825    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719055    8.874354   16.281024    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.421972    6.661564   16.309002    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.138425    8.877816   16.277290    ( 0.0000,  0.0000,  0.0000)
  48 H      0.364116    1.776405   19.770586    ( 0.0000,  0.0000,  0.0000)
  49 H      7.537938    2.633555   18.612475    ( 0.0000,  0.0000,  0.0000)
  50 H      6.148479    2.369652   20.151605    ( 0.0000,  0.0000,  0.0000)
  51 H      3.064509    4.549653   19.699785    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202235    4.521195   18.585607    ( 0.0000,  0.0000,  0.0000)
  53 H      0.821434    4.008194   19.688807    ( 0.0000,  0.0000,  0.0000)
  54 H      1.434491    4.893831   18.544010    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726858    1.422797   20.038963    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652353    3.172881   20.039584    ( 0.0000,  0.0000,  0.0000)
  57 H      0.380510    6.177897   19.661955    ( 0.0000,  0.0000,  0.0000)
  58 H      7.563246    6.884770   18.572792    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796666    6.832016   19.994599    ( 0.0000,  0.0000,  0.0000)
  60 H      3.064935    9.038780   19.670732    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214251    8.893072   18.581382    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812721    8.462519   19.700746    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366050    9.360864   18.552258    ( 0.0000,  0.0000,  0.0000)
  64 H      4.894191    5.952150   20.286022    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822616    7.528920   20.288606    ( 0.0000,  0.0000,  0.0000)
  66 O      7.690672    2.580005   19.614834    ( 0.0000,  0.0000,  0.0000)
  67 O      4.081086    4.444416   19.579776    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344787    0.386483   19.567066    ( 0.0000,  0.0000,  0.0000)
  69 O      5.145524    2.311792   20.424970    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748372    6.889699   19.561202    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077632    8.979467   19.582423    ( 0.0000,  0.0000,  0.0000)
  72 O      1.379218    4.848798   19.553643    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359759    6.738688   20.640086    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857214    1.481370   14.201524    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147183    3.700848   14.192095    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.454482    1.479928   14.204530    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.719272    3.692948   14.188448    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.993881    4.443536   16.341177    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.698189    2.190379   16.329303    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412884    4.440855   16.254164    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144805    2.201556   16.292394    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.429368    5.932186   14.190213    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723118    8.153460   14.194368    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.994374    5.910699   14.212835    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.281850    8.155247   14.185178    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.284586    6.655044   16.287527    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997419    8.847522   16.310756    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.704968    6.658056   16.315949    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006323    1.466715   14.192372    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.286854    3.699025   14.188325    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.882630    4.445857   16.277765    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292573    2.198897   16.316622    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.859497    5.928484   14.187445    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150153    8.143754   14.170491    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.432236    8.875015   16.280196    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.137462    6.666378   16.294175    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.851083    8.878409   16.264588    ( 0.0000,  0.0000,  0.0000)
 122 H      8.246253    1.717809   19.706956    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026688    2.601358   18.659131    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622982    2.515385   20.237850    ( 0.0000,  0.0000,  0.0000)
 125 H     10.226835    4.639793   19.829290    ( 0.0000,  0.0000,  0.0000)
 126 H     11.649868    4.475196   18.526608    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648677    3.908571   19.919445    ( 0.0000,  0.0000,  0.0000)
 128 H     12.315570    1.603360   20.111776    ( 0.0000,  0.0000,  0.0000)
 129 H     12.025708    3.566858   19.915975    ( 0.0000,  0.0000,  0.0000)
 130 H      8.687067    5.567331   19.863276    ( 0.0000,  0.0000,  0.0000)
 131 H     15.077994    7.063249   18.549636    ( 0.0000,  0.0000,  0.0000)
 132 H     13.829521    6.738155   20.069188    ( 0.0000,  0.0000,  0.0000)
 133 H     10.766377    8.959063   19.660640    ( 0.0000,  0.0000,  0.0000)
 134 H     11.925858    8.894156   18.577123    ( 0.0000,  0.0000,  0.0000)
 135 H      8.561669    8.366907   19.662674    ( 0.0000,  0.0000,  0.0000)
 136 H      9.134542    9.300580   18.531172    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360820    5.821455   20.034495    ( 0.0000,  0.0000,  0.0000)
 138 H     12.341067    7.528274   20.088722    ( 0.0000,  0.0000,  0.0000)
 139 O     15.220227    2.614393   19.644046    ( 0.0000,  0.0000,  0.0000)
 140 O     11.549567    4.507339   19.531602    ( 0.0000,  0.0000,  0.0000)
 141 O      9.106750    0.321775   19.539500    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638232    2.501418   20.453740    ( 0.0000,  0.0000,  0.0000)
 143 O     15.194256    7.002414   19.564700    ( 0.0000,  0.0000,  0.0000)
 144 O     11.786187    8.892908   19.578756    ( 0.0000,  0.0000,  0.0000)
 145 O      9.183790    4.729991   20.221793    ( 0.0000,  0.0000,  0.0000)
 146 O     12.827964    6.661484   20.429452    ( 0.0000,  0.0000,  0.0000)
 147 H      6.311659    2.923279   17.253906    ( 0.0000,  0.0000,  0.0000)
 148 H     14.008057    2.923011   17.236373    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:35:25  -2.96   +inf  -544.431634    4             
iter:   2  03:36:15  -3.65  -2.70  -544.356602    3             
iter:   3  03:37:04  -4.32  -2.83  -544.294212    3             
iter:   4  03:37:54  -4.07  -3.02  -544.272778    3             
iter:   5  03:38:43  -4.42  -3.25  -544.263557    2             
iter:   6  03:39:32  -5.00  -3.37  -544.261005    3             
iter:   7  03:40:22  -4.95  -3.51  -544.260331    3             
iter:   8  03:41:11  -5.42  -3.75  -544.260577    2             
iter:   9  03:42:01  -5.72  -3.87  -544.260013    2             
iter:  10  03:42:50  -5.64  -3.83  -544.259319    2             
iter:  11  03:43:40  -6.73  -4.13  -544.259192    2             
iter:  12  03:44:29  -6.24  -4.20  -544.258982    2             
iter:  13  03:45:18  -6.37  -4.21  -544.258983    2             
iter:  14  03:46:08  -6.56  -4.44  -544.259100    2             
iter:  15  03:46:57  -6.89  -4.58  -544.259025    2             
iter:  16  03:47:47  -7.25  -4.81  -544.259028    2             
iter:  17  03:48:36  -7.73  -4.94  -544.259029    2             

Converged after 17 iterations.

Dipole moment: (94.772823, -17.375185, 1.000655) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.041587
Potential:     +915.805333
External:        +0.000000
XC:            -256.425384
Entropy (-ST):   -1.013553
Local:          +21.909385
--------------------------
Free energy:   -544.765805
Extrapolated:  -544.259029

Fermi level: -1.90106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.01877    0.38221
  0   593     -1.97440    0.33778
  0   594     -1.88580    0.23096
  0   595     -1.86520    0.20565

  1   592     -2.02981    0.39186
  1   593     -2.02123    0.38442
  1   594     -1.97780    0.34147
  1   595     -1.85046    0.18806


No gap

Forces in eV/Ang:
  0 Cu    0.00165   -0.00783    0.03264
  1 Cu   -0.00855    0.00207    0.05417
  2 Cu    0.00013   -0.00642    0.03749
  3 Cu    0.00175    0.00282    0.03228
  4 Cu   -0.01897   -0.01223   -0.05507
  5 Cu   -0.00307    0.02406    0.05857
  6 Cu   -0.00854   -0.00480   -0.03169
  7 Cu   -0.01887   -0.00941   -0.06003
  8 Cu    0.00967    0.00218   -0.00089
  9 Cu   -0.00362   -0.04986   -0.04869
 10 Cu   -0.04787   -0.01107    0.00184
 11 Cu    0.02787    0.01433   -0.01156
 12 Cu   -0.00007   -0.05420    0.02773
 13 Cu    0.04828    0.03511    0.04145
 14 Cu    0.02860    0.02040   -0.02030
 15 Cu   -0.02467   -0.03447   -0.00503
 16 Cu   -0.00059    0.00585    0.04920
 17 Cu    0.00896   -0.00029    0.03692
 18 Cu    0.00558    0.00095    0.03526
 19 Cu   -0.01017   -0.00102    0.04006
 20 Cu   -0.02071   -0.03899   -0.00615
 21 Cu   -0.01124    0.00762   -0.03947
 22 Cu   -0.02643    0.01210   -0.05181
 23 Cu    0.04886    0.00284    0.01089
 24 Cu   -0.01676   -0.02528   -0.02061
 25 Cu    0.00655   -0.02102   -0.00256
 26 Cu    0.02955   -0.00777   -0.00568
 27 Cu    0.01141   -0.02283   -0.00109
 28 Cu   -0.00152    0.02187   -0.01373
 29 Cu    0.01244   -0.02896   -0.00036
 30 Cu    0.00163   -0.00388    0.04995
 31 Cu    0.00848   -0.00035    0.04586
 32 Cu    0.00725    0.00663   -0.08851
 33 Cu    0.00243   -0.01150   -0.05888
 34 Cu    0.00139   -0.00323   -0.01626
 35 Cu   -0.00617    0.01120   -0.02783
 36 Cu   -0.05151    0.00865   -0.01276
 37 Cu   -0.02780    0.01131    0.03298
 38 Cu   -0.00250    0.00183    0.04219
 39 Cu    0.00257    0.00835    0.05519
 40 Cu   -0.01979   -0.00310   -0.07439
 41 Cu    0.00780   -0.01061   -0.05435
 42 Cu   -0.00674    0.00424   -0.02177
 43 Cu    0.00192   -0.00312    0.00568
 44 Cu    0.00322    0.03731    0.06131
 45 Cu   -0.05307    0.02155   -0.02224
 46 Cu    0.01541    0.02843   -0.00195
 47 Cu    0.03696    0.00968   -0.00428
 48 H    -0.08239    0.08889   -0.04213
 49 H     0.02120    0.02685    0.08729
 50 H    -0.11605   -0.00124   -0.03680
 51 H     0.29563   -0.04687   -0.05637
 52 H     0.04107   -0.00162   -0.25124
 53 H    -0.05964   -0.09833    0.02593
 54 H     0.02715    0.01528   -0.11817
 55 H    -0.03855    0.05788   -0.02449
 56 H    -0.10363    0.12606   -0.11127
 57 H    -0.05859    0.06550    0.02721
 58 H     0.01587   -0.03540   -0.07349
 59 H     0.04488   -0.03131    0.00245
 60 H     0.01898    0.01146    0.01247
 61 H     0.00639    0.01341    0.05340
 62 H    -0.34858   -0.52416    0.12199
 63 H    -0.00122    0.00171    0.09401
 64 H    -0.37450   -0.64275   -0.28780
 65 H     0.29788   -0.43972    0.18944
 66 O    -0.01729    0.00837   -0.13890
 67 O    -0.40466    0.08322    0.30571
 68 O     0.37923    0.58599   -0.23123
 69 O     0.33196   -0.20424    0.16370
 70 O    -0.05238   -0.01643    0.08974
 71 O    -0.01190   -0.05987   -0.05169
 72 O     0.09109    0.08196    0.07766
 73 O     0.08416    1.16122    0.08947
 74 Cu    0.00333   -0.00561    0.03468
 75 Cu   -0.00844    0.00103    0.05235
 76 Cu   -0.00143   -0.00552    0.03794
 77 Cu    0.00106    0.00228    0.02998
 78 Cu   -0.02662   -0.01011   -0.05212
 79 Cu   -0.00029    0.02850    0.04218
 80 Cu   -0.00745   -0.01574   -0.04618
 81 Cu   -0.01596   -0.00901   -0.06703
 82 Cu    0.00244   -0.00312   -0.01569
 83 Cu   -0.00732   -0.04962   -0.05753
 84 Cu   -0.05876   -0.00972   -0.00404
 85 Cu    0.02235    0.02190   -0.02571
 86 Cu    0.00269   -0.02563    0.00683
 87 Cu    0.02393    0.03188    0.04464
 88 Cu    0.02190    0.01880   -0.00532
 89 Cu   -0.02093   -0.02678    0.01480
 90 Cu   -0.00098    0.00367    0.04989
 91 Cu    0.00992    0.00066    0.03934
 92 Cu    0.00514    0.00229    0.03630
 93 Cu   -0.00973   -0.00093    0.04403
 94 Cu   -0.01604   -0.03980   -0.00061
 95 Cu   -0.00410    0.00788   -0.04554
 96 Cu   -0.02733    0.01211   -0.05654
 97 Cu    0.04659    0.00574    0.01012
 98 Cu   -0.01203   -0.02620   -0.01097
 99 Cu    0.01781   -0.01131    0.00909
100 Cu    0.03117   -0.01421    0.00400
101 Cu    0.00170   -0.02372   -0.01536
102 Cu   -0.00291    0.00414   -0.02413
103 Cu    0.01519   -0.03109   -0.00962
104 Cu    0.00004   -0.00299    0.04963
105 Cu    0.00834    0.00089    0.04432
106 Cu    0.00977    0.00302   -0.07400
107 Cu    0.00051   -0.00444   -0.05850
108 Cu    0.00950   -0.00909   -0.02043
109 Cu    0.01008    0.01398   -0.02275
110 Cu   -0.04533   -0.00016    0.00001
111 Cu    0.00572   -0.00458    0.00597
112 Cu   -0.00265    0.00273    0.03985
113 Cu    0.00155    0.00598    0.05347
114 Cu   -0.02109   -0.01172   -0.07813
115 Cu    0.01410   -0.00805   -0.06978
116 Cu   -0.00704    0.00212   -0.02343
117 Cu    0.00571   -0.00733    0.00352
118 Cu   -0.00099    0.04617    0.06377
119 Cu   -0.05651    0.01835   -0.02117
120 Cu    0.01937    0.02980    0.00350
121 Cu    0.03292    0.01074   -0.00169
122 H    -0.12714    0.03997    0.02677
123 H    -0.02081    0.01389   -0.13291
124 H     0.22240    0.02071   -0.07327
125 H     0.02507   -0.00996    0.10824
126 H    -0.04839    0.02642   -0.03631
127 H    -0.15087   -0.08847    0.09036
128 H     0.04816    0.19003    0.07480
129 H    -0.03652    0.03491   -0.02372
130 H    -0.14710    0.07930    0.09560
131 H     0.00455    0.00052    0.18043
132 H     0.08458   -0.01331   -0.03968
133 H     0.07885   -0.01479    0.00155
134 H     0.04106   -0.00526   -0.07984
135 H    -0.01012   -0.00932    0.02890
136 H     0.02048   -0.01623   -0.15377
137 H    -0.05579   -0.05648   -0.06924
138 H    -0.05062    0.06530   -0.05038
139 O     0.09024   -0.09595    0.14341
140 O     0.06030   -0.04870    0.13087
141 O     0.03656   -0.04520    0.12636
142 O    -0.30981   -0.24113   -0.02800
143 O     0.04829   -0.07243   -0.20122
144 O    -0.11398    0.06372    0.09877
145 O     0.23104    0.00424   -0.15074
146 O     0.04278   -0.03077    0.16638
147 H    -0.00998    0.01196   -0.07307
148 H    -0.00935    0.01240   -0.04533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145638    1.480227   14.207573    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.434181    3.700509   14.187433    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739521    1.483844   14.207488    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003220    3.696937   14.193318    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280332    4.440573   16.342663    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993896    2.196673   16.335150    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698949    4.442859   16.278330    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433527    2.197076   16.293437    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.715365    5.929104   14.192701    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.007513    8.153156   14.193640    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.281876    5.907926   14.210076    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.569449    8.158766   14.179209    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.568762    6.655728   16.262687    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282136    8.849771   16.296532    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.988959    6.652959   16.311663    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296115    1.471971   14.187666    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577416    3.699970   14.190382    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165614    4.445882   16.266524    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583886    2.199527   16.307600    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.142912    5.930354   14.185877    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.434981    8.145031   14.176062    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714536    8.876938   16.280040    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.422057    6.664187   16.307052    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142318    8.880112   16.273419    ( 0.0000,  0.0000,  0.0000)
  48 H      0.363380    1.777203   19.770543    ( 0.0000,  0.0000,  0.0000)
  49 H      7.517030    2.631813   18.620068    ( 0.0000,  0.0000,  0.0000)
  50 H      6.143539    2.369111   20.155828    ( 0.0000,  0.0000,  0.0000)
  51 H      3.067218    4.551885   19.699998    ( 0.0000,  0.0000,  0.0000)
  52 H      4.199383    4.523586   18.581594    ( 0.0000,  0.0000,  0.0000)
  53 H      0.819460    4.007140   19.689680    ( 0.0000,  0.0000,  0.0000)
  54 H      1.432572    4.895991   18.541200    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722050    1.420448   20.040504    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648670    3.172201   20.039064    ( 0.0000,  0.0000,  0.0000)
  57 H      0.378301    6.178463   19.662555    ( 0.0000,  0.0000,  0.0000)
  58 H      7.563474    6.888753   18.572001    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796626    6.835194   19.994736    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063499    9.037131   19.669627    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211509    8.890935   18.581952    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807522    8.458183   19.702380    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365714    9.359953   18.550815    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890907    5.945619   20.283667    ( 0.0000,  0.0000,  0.0000)
  65 H      4.824847    7.523878   20.291262    ( 0.0000,  0.0000,  0.0000)
  66 O      7.693802    2.583871   19.613802    ( 0.0000,  0.0000,  0.0000)
  67 O      4.076144    4.448158   19.582122    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349489    0.389941   19.565068    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147091    2.307656   20.431241    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746329    6.895087   19.562288    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075507    8.976648   19.580419    ( 0.0000,  0.0000,  0.0000)
  72 O      1.376639    4.850538   19.554142    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360161    6.747750   20.641519    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.858930    1.482427   14.203828    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.144835    3.701372   14.189560    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452364    1.482563   14.205236    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.718569    3.694741   14.189314    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.993142    4.440662   16.343232    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.701919    2.193950   16.331978    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.416854    4.444091   16.256209    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.145918    2.197556   16.288000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.432568    5.930803   14.189052    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721259    8.153460   14.193622    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.995998    5.907897   14.213306    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.279923    8.155482   14.184643    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.282544    6.654279   16.286028    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996061    8.847575   16.309558    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.703759    6.656095   16.315076    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006900    1.468288   14.189285    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.286808    3.698009   14.187592    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879202    4.448531   16.276496    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293049    2.198658   16.312658    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.857209    5.928618   14.187336    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149885    8.146734   14.169799    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427522    8.876850   16.279375    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.137744    6.668553   16.292507    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855549    8.880026   16.260861    ( 0.0000,  0.0000,  0.0000)
 122 H      8.232531    1.713849   19.708526    ( 0.0000,  0.0000,  0.0000)
 123 H     15.025596    2.603019   18.659904    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624430    2.514923   20.237848    ( 0.0000,  0.0000,  0.0000)
 125 H     10.238582    4.631683   19.814865    ( 0.0000,  0.0000,  0.0000)
 126 H     11.647809    4.474121   18.527854    ( 0.0000,  0.0000,  0.0000)
 127 H      8.643228    3.903505   19.907496    ( 0.0000,  0.0000,  0.0000)
 128 H     12.313871    1.606276   20.110641    ( 0.0000,  0.0000,  0.0000)
 129 H     12.026924    3.559993   19.913788    ( 0.0000,  0.0000,  0.0000)
 130 H      8.686756    5.572340   19.848995    ( 0.0000,  0.0000,  0.0000)
 131 H     15.076762    7.064062   18.552183    ( 0.0000,  0.0000,  0.0000)
 132 H     13.829896    6.738158   20.066059    ( 0.0000,  0.0000,  0.0000)
 133 H     10.764248    8.961905   19.660994    ( 0.0000,  0.0000,  0.0000)
 134 H     11.923427    8.895018   18.575873    ( 0.0000,  0.0000,  0.0000)
 135 H      8.560331    8.372213   19.663703    ( 0.0000,  0.0000,  0.0000)
 136 H      9.132734    9.307694   18.528660    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360257    5.819710   20.033879    ( 0.0000,  0.0000,  0.0000)
 138 H     12.339169    7.529422   20.087912    ( 0.0000,  0.0000,  0.0000)
 139 O     15.221391    2.611399   19.646808    ( 0.0000,  0.0000,  0.0000)
 140 O     11.549440    4.502807   19.535426    ( 0.0000,  0.0000,  0.0000)
 141 O      9.104999    0.327623   19.540601    ( 0.0000,  0.0000,  0.0000)
 142 O     12.635749    2.500728   20.451378    ( 0.0000,  0.0000,  0.0000)
 143 O     15.194628    7.003324   19.561379    ( 0.0000,  0.0000,  0.0000)
 144 O     11.782878    8.895344   19.580243    ( 0.0000,  0.0000,  0.0000)
 145 O      9.188449    4.728795   20.198951    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828992    6.660237   20.432241    ( 0.0000,  0.0000,  0.0000)
 147 H      6.319165    2.916379   17.253175    ( 0.0000,  0.0000,  0.0000)
 148 H     14.013608    2.915898   17.238327    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:01  -3.39   +inf  -544.334743    3             
iter:   2  03:50:51  -4.26  -2.98  -544.311401    3             
iter:   3  03:51:40  -4.83  -3.10  -544.296491    3             
iter:   4  03:52:30  -4.54  -3.24  -544.288918    3             
iter:   5  03:53:19  -4.88  -3.46  -544.285993    2             
iter:   6  03:54:08  -5.45  -3.63  -544.285435    2             
iter:   7  03:54:58  -5.54  -3.73  -544.284781    2             
iter:   8  03:55:47  -5.66  -3.97  -544.284721    2             
iter:   9  03:56:37  -6.00  -4.08  -544.284332    2             
iter:  10  03:57:26  -6.21  -4.13  -544.284358    2             
iter:  11  03:58:15  -7.11  -4.35  -544.284331    2             
iter:  12  03:59:05  -6.67  -4.42  -544.284457    2             
iter:  13  03:59:54  -6.83  -4.42  -544.284393    2             
iter:  14  04:00:43  -7.44  -4.75  -544.284361    2             

Converged after 14 iterations.

Dipole moment: (94.887436, -17.440463, 0.990722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.389980
Potential:     +916.024807
External:        +0.000000
XC:            -256.309047
Entropy (-ST):   -1.013912
Local:          +21.896816
--------------------------
Free energy:   -544.791317
Extrapolated:  -544.284361

Fermi level: -1.90484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02161    0.38137
  0   593     -1.97886    0.33852
  0   594     -1.88962    0.23101
  0   595     -1.86978    0.20662

  1   592     -2.03295    0.39132
  1   593     -2.02474    0.38418
  1   594     -1.98197    0.34191
  1   595     -1.85462    0.18852


No gap

Forces in eV/Ang:
  0 Cu    0.00183   -0.00830    0.03192
  1 Cu   -0.00838    0.00208    0.05379
  2 Cu   -0.00022   -0.00696    0.03666
  3 Cu    0.00164    0.00308    0.03182
  4 Cu   -0.01757   -0.01203   -0.05675
  5 Cu   -0.00375    0.02696    0.06062
  6 Cu   -0.01137   -0.00286   -0.03938
  7 Cu   -0.02163   -0.00847   -0.05995
  8 Cu   -0.00224   -0.00314   -0.03770
  9 Cu    0.01157   -0.03958   -0.02012
 10 Cu   -0.02538   -0.01938   -0.00985
 11 Cu    0.02545    0.00498   -0.01625
 12 Cu    0.00775   -0.02883    0.02402
 13 Cu    0.00939    0.00971    0.03166
 14 Cu   -0.01766    0.00102   -0.02424
 15 Cu   -0.01319    0.01904    0.01812
 16 Cu   -0.00052    0.00577    0.04850
 17 Cu    0.00925   -0.00003    0.03651
 18 Cu    0.00564    0.00097    0.03466
 19 Cu   -0.01031   -0.00074    0.03968
 20 Cu   -0.02172   -0.04031   -0.00553
 21 Cu   -0.00942    0.00649   -0.04547
 22 Cu   -0.02540    0.01130   -0.05668
 23 Cu    0.02370    0.01394    0.01854
 24 Cu   -0.00915   -0.02589   -0.00940
 25 Cu    0.00039    0.00003    0.00011
 26 Cu    0.03173   -0.01573    0.00166
 27 Cu    0.01032   -0.00868    0.00195
 28 Cu   -0.00023    0.01395   -0.01584
 29 Cu    0.01862   -0.00970   -0.00033
 30 Cu    0.00173   -0.00402    0.04945
 31 Cu    0.00853   -0.00038    0.04479
 32 Cu    0.01117    0.00821   -0.08966
 33 Cu   -0.00008   -0.01562   -0.06375
 34 Cu   -0.01277   -0.01617   -0.00995
 35 Cu   -0.00650    0.02347   -0.02188
 36 Cu   -0.01074    0.00012   -0.01038
 37 Cu    0.00084   -0.00195    0.03653
 38 Cu   -0.00260    0.00204    0.04139
 39 Cu    0.00238    0.00857    0.05455
 40 Cu   -0.02063   -0.00268   -0.07517
 41 Cu    0.00597   -0.01008   -0.05846
 42 Cu   -0.00860    0.00812   -0.02561
 43 Cu    0.02961    0.00266    0.00530
 44 Cu    0.00594    0.01905    0.05321
 45 Cu   -0.01394    0.00943   -0.02153
 46 Cu    0.01122    0.01048   -0.00203
 47 Cu   -0.00049   -0.01291    0.01082
 48 H     0.01085   -0.04031   -0.02910
 49 H     0.04086    0.02623   -0.06983
 50 H     0.00948   -0.00809   -0.05744
 51 H     0.03869   -0.02225   -0.02006
 52 H     0.01412   -0.01440   -0.05063
 53 H    -0.01770   -0.03379    0.00966
 54 H     0.01581    0.00380   -0.00243
 55 H     0.01872    0.06559   -0.00521
 56 H    -0.01408    0.00846   -0.01940
 57 H    -0.02370    0.02914    0.01304
 58 H     0.01409   -0.02749   -0.01543
 59 H    -0.00414   -0.02192    0.02032
 60 H    -0.01130    0.01450    0.00927
 61 H     0.01998    0.00861   -0.02451
 62 H    -0.08875   -0.13409    0.05214
 63 H     0.00673    0.00861    0.06659
 64 H    -0.06462   -0.10853   -0.04542
 65 H     0.07527   -0.10022    0.04236
 66 O    -0.12540    0.03004    0.02873
 67 O    -0.04990    0.02657    0.04969
 68 O     0.08000    0.13787   -0.12923
 69 O     0.00833   -0.06069    0.03328
 70 O     0.01261   -0.01652   -0.01125
 71 O     0.01227   -0.01374    0.03645
 72 O     0.04258    0.02127   -0.03035
 73 O    -0.01647    0.19998   -0.01058
 74 Cu    0.00356   -0.00622    0.03390
 75 Cu   -0.00838    0.00114    0.05192
 76 Cu   -0.00170   -0.00592    0.03704
 77 Cu    0.00100    0.00262    0.02935
 78 Cu   -0.02495   -0.00905   -0.05335
 79 Cu   -0.00119    0.03147    0.04071
 80 Cu   -0.00997   -0.01250   -0.05130
 81 Cu   -0.01902   -0.00913   -0.06801
 82 Cu   -0.01256   -0.00874   -0.04548
 83 Cu    0.00778   -0.03719   -0.03165
 84 Cu   -0.03021   -0.01692   -0.01121
 85 Cu    0.02361    0.00747   -0.02949
 86 Cu    0.01079   -0.01202    0.00844
 87 Cu   -0.00391    0.00501    0.03027
 88 Cu   -0.01940   -0.00172   -0.01222
 89 Cu   -0.01447    0.02015    0.03627
 90 Cu   -0.00119    0.00375    0.04926
 91 Cu    0.01018    0.00090    0.03894
 92 Cu    0.00526    0.00250    0.03570
 93 Cu   -0.01006   -0.00081    0.04358
 94 Cu   -0.01752   -0.04146   -0.00027
 95 Cu   -0.00172    0.00724   -0.05009
 96 Cu   -0.02774    0.01108   -0.06164
 97 Cu    0.01788    0.01882    0.01346
 98 Cu   -0.00627   -0.02291   -0.00332
 99 Cu    0.00636    0.00294    0.00585
100 Cu    0.03616   -0.01173    0.00711
101 Cu    0.00719   -0.01225   -0.00898
102 Cu   -0.00309    0.00479   -0.02581
103 Cu    0.02261   -0.01204   -0.00654
104 Cu    0.00003   -0.00329    0.04899
105 Cu    0.00830    0.00081    0.04343
106 Cu    0.01447    0.00317   -0.07386
107 Cu   -0.00046   -0.00806   -0.06513
108 Cu   -0.00472   -0.01717   -0.00562
109 Cu    0.00455    0.01804   -0.02336
110 Cu   -0.01541   -0.01390   -0.00306
111 Cu    0.01368   -0.01060    0.02005
112 Cu   -0.00257    0.00283    0.03892
113 Cu    0.00177    0.00602    0.05266
114 Cu   -0.02130   -0.01157   -0.07805
115 Cu    0.01242   -0.00863   -0.07275
116 Cu   -0.00779    0.00546   -0.02535
117 Cu    0.02637    0.00120    0.00014
118 Cu    0.00022    0.02060    0.05598
119 Cu   -0.01466    0.01190   -0.01555
120 Cu    0.01604    0.01689   -0.00091
121 Cu   -0.00471   -0.00599    0.01650
122 H    -0.03919    0.01193    0.00099
123 H     0.00118    0.00497   -0.05117
124 H     0.11320    0.01155   -0.05121
125 H    -0.00753    0.01109    0.12062
126 H    -0.04007    0.03000    0.02737
127 H    -0.03612    0.05385    0.11736
128 H     0.00830    0.06200    0.02932
129 H    -0.02784    0.01444    0.01490
130 H    -0.05272   -0.06160    0.14216
131 H    -0.00493    0.00430    0.00045
132 H     0.03692   -0.01418   -0.00967
133 H     0.03637   -0.01325    0.00825
134 H     0.02462   -0.00397    0.01527
135 H     0.00149   -0.00432    0.01867
136 H     0.01498   -0.02922   -0.02481
137 H    -0.02229   -0.00419   -0.02501
138 H    -0.00279   -0.01409   -0.00413
139 O    -0.04780    0.06051    0.03671
140 O     0.09664   -0.01899   -0.02240
141 O     0.01644   -0.04612   -0.00814
142 O    -0.11691   -0.11596    0.00669
143 O     0.03717   -0.03236    0.00092
144 O    -0.03312    0.02824   -0.01754
145 O     0.03258   -0.00038   -0.07733
146 O    -0.01529    0.01438    0.03607
147 H    -0.01988    0.02447   -0.05267
148 H    -0.01250    0.02518   -0.03746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144989    1.478468   14.200731    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439378    3.694073   14.186222    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738396    1.479138   14.205270    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008279    3.695570   14.190773    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282918    4.441557   16.341932    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990096    2.195178   16.334761    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695726    4.440458   16.272863    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432173    2.202416   16.297764    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.718580    5.930335   14.195582    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009504    8.149564   14.192280    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.284375    5.910027   14.210101    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576130    8.155381   14.179590    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573936    6.654892   16.264716    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284764    8.851641   16.293536    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.995449    6.652861   16.312808    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294528    1.468195   14.188495    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578691    3.703287   14.189371    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169124    4.444119   16.263529    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586465    2.198653   16.311282    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.152143    5.929580   14.185969    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437396    8.145678   14.182051    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718593    8.877389   16.278236    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.426632    6.663260   16.308850    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.140824    8.877418   16.277457    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356140    1.777454   19.756705    ( 0.0000,  0.0000,  0.0000)
  49 H      7.509445    2.640322   18.606755    ( 0.0000,  0.0000,  0.0000)
  50 H      6.142895    2.368259   20.139016    ( 0.0000,  0.0000,  0.0000)
  51 H      3.067814    4.550834   19.694444    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201349    4.518317   18.579993    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816366    4.008610   19.686648    ( 0.0000,  0.0000,  0.0000)
  54 H      1.430312    4.896532   18.540387    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720307    1.426365   20.040883    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644676    3.166680   20.043733    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377560    6.177039   19.663920    ( 0.0000,  0.0000,  0.0000)
  58 H      7.564455    6.888473   18.570418    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797226    6.835273   19.996645    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061304    9.037288   19.669606    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214322    8.890573   18.579737    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803439    8.457067   19.706234    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365042    9.358837   18.552059    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888509    5.941848   20.282018    ( 0.0000,  0.0000,  0.0000)
  65 H      4.825894    7.521296   20.291670    ( 0.0000,  0.0000,  0.0000)
  66 O      7.655914    2.583933   19.603341    ( 0.0000,  0.0000,  0.0000)
  67 O      4.069595    4.450317   19.581230    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345680    0.397133   19.558991    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138353    2.309004   20.430814    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748765    6.899157   19.564961    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075834    8.971580   19.584260    ( 0.0000,  0.0000,  0.0000)
  72 O      1.374515    4.849256   19.550415    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360544    6.748048   20.640896    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856289    1.480353   14.197892    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149099    3.695367   14.187589    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450717    1.478392   14.203820    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723544    3.693479   14.185066    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996137    4.442082   16.340271    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697587    2.192194   16.332436    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413262    4.441230   16.252762    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142561    2.202558   16.296352    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.434864    5.932949   14.191287    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723569    8.150510   14.192991    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.999101    5.909999   14.213344    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287479    8.153214   14.184876    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287826    6.652770   16.285632    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997902    8.848276   16.305426    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.710103    6.655395   16.315399    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006385    1.464552   14.190641    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289341    3.700048   14.184718    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880727    4.444128   16.276626    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295508    2.196914   16.314825    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.865484    5.927521   14.187401    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151459    8.147368   14.176873    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.430605    8.878090   16.279684    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142476    6.669333   16.295191    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.853022    8.879631   16.267431    ( 0.0000,  0.0000,  0.0000)
 122 H      8.210476    1.718772   19.700677    ( 0.0000,  0.0000,  0.0000)
 123 H     15.025818    2.609968   18.642729    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628779    2.513425   20.219637    ( 0.0000,  0.0000,  0.0000)
 125 H     10.257043    4.627491   19.819523    ( 0.0000,  0.0000,  0.0000)
 126 H     11.645567    4.472438   18.527756    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635569    3.910389   19.910697    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309139    1.601357   20.109193    ( 0.0000,  0.0000,  0.0000)
 129 H     12.030501    3.546810   19.922621    ( 0.0000,  0.0000,  0.0000)
 130 H      8.683448    5.566550   19.860922    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075613    7.065347   18.550555    ( 0.0000,  0.0000,  0.0000)
 132 H     13.834859    6.736191   20.065094    ( 0.0000,  0.0000,  0.0000)
 133 H     10.766154    8.963463   19.661254    ( 0.0000,  0.0000,  0.0000)
 134 H     11.925509    8.896198   18.578468    ( 0.0000,  0.0000,  0.0000)
 135 H      8.558022    8.377833   19.665252    ( 0.0000,  0.0000,  0.0000)
 136 H      9.131529    9.307277   18.528856    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359959    5.820552   20.033419    ( 0.0000,  0.0000,  0.0000)
 138 H     12.340280    7.523803   20.090417    ( 0.0000,  0.0000,  0.0000)
 139 O     15.217910    2.612514   19.642427    ( 0.0000,  0.0000,  0.0000)
 140 O     11.551501    4.498410   19.538242    ( 0.0000,  0.0000,  0.0000)
 141 O      9.100891    0.331892   19.536856    ( 0.0000,  0.0000,  0.0000)
 142 O     12.632423    2.499217   20.449867    ( 0.0000,  0.0000,  0.0000)
 143 O     15.192743    7.005696   19.563829    ( 0.0000,  0.0000,  0.0000)
 144 O     11.777878    8.898371   19.578588    ( 0.0000,  0.0000,  0.0000)
 145 O      9.188167    4.722561   20.183216    ( 0.0000,  0.0000,  0.0000)
 146 O     12.823623    6.658135   20.430524    ( 0.0000,  0.0000,  0.0000)
 147 H      6.310147    2.926579   17.242057    ( 0.0000,  0.0000,  0.0000)
 148 H     14.008740    2.925642   17.228962    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:09  -3.19   +inf  -544.313573    2             
iter:   2  04:02:58  -4.44  -3.10  -544.299326    2             
iter:   3  04:03:48  -4.77  -3.20  -544.293315    2             
iter:   4  04:04:37  -4.34  -3.25  -544.293794    2             
iter:   5  04:05:27  -4.92  -3.31  -544.287039    2             
iter:   6  04:06:16  -4.88  -3.50  -544.283257    2             
iter:   7  04:07:05  -5.24  -3.72  -544.283751    2             
iter:   8  04:07:55  -5.64  -3.85  -544.282893    2             
iter:   9  04:08:44  -5.88  -4.06  -544.282514    2             
iter:  10  04:09:34  -6.32  -4.20  -544.282443    2             
iter:  11  04:10:23  -6.61  -4.29  -544.282474    2             
iter:  12  04:11:13  -6.68  -4.36  -544.282477    2             
iter:  13  04:12:02  -7.44  -4.50  -544.282434    2             

Converged after 13 iterations.

Dipole moment: (93.962717, -17.273805, 0.991945) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.779572
Potential:     +916.351510
External:        +0.000000
XC:            -256.250618
Entropy (-ST):   -1.013682
Local:          +21.903087
--------------------------
Free energy:   -544.789275
Extrapolated:  -544.282434

Fermi level: -1.90459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02265    0.38253
  0   593     -1.97692    0.33667
  0   594     -1.89004    0.23185
  0   595     -1.86893    0.20590

  1   592     -2.03318    0.39173
  1   593     -2.02484    0.38448
  1   594     -1.98262    0.34288
  1   595     -1.85595    0.19038


No gap

Forces in eV/Ang:
  0 Cu    0.00161   -0.00689    0.03242
  1 Cu   -0.00857    0.00177    0.05310
  2 Cu    0.00020   -0.00624    0.03758
  3 Cu    0.00224    0.00276    0.03125
  4 Cu   -0.01258   -0.01437   -0.06331
  5 Cu   -0.00164    0.01747    0.05304
  6 Cu   -0.00681   -0.00806   -0.03963
  7 Cu   -0.02043   -0.00970   -0.06345
  8 Cu    0.00172    0.00302    0.02182
  9 Cu   -0.00263   -0.01548   -0.02922
 10 Cu   -0.01651   -0.00043    0.00658
 11 Cu    0.00820    0.00518   -0.00708
 12 Cu   -0.00666   -0.01901    0.00620
 13 Cu    0.01971    0.01720    0.01779
 14 Cu    0.02356    0.01554   -0.00428
 15 Cu   -0.01628   -0.03314   -0.00697
 16 Cu   -0.00060    0.00516    0.04798
 17 Cu    0.00920    0.00017    0.03586
 18 Cu    0.00562    0.00021    0.03514
 19 Cu   -0.01007   -0.00094    0.03963
 20 Cu   -0.01670   -0.03947   -0.00586
 21 Cu   -0.01016    0.00916   -0.04216
 22 Cu   -0.02107    0.01606   -0.05385
 23 Cu    0.02681   -0.00283    0.00107
 24 Cu   -0.00224   -0.01181   -0.00312
 25 Cu    0.01092   -0.00929    0.00193
 26 Cu    0.00465   -0.00713    0.00132
 27 Cu    0.00561   -0.01068   -0.01154
 28 Cu   -0.00573    0.00196   -0.01529
 29 Cu    0.00212   -0.01095   -0.00614
 30 Cu    0.00187   -0.00297    0.04842
 31 Cu    0.00867   -0.00078    0.04363
 32 Cu    0.00441    0.00344   -0.09431
 33 Cu    0.00285   -0.01194   -0.07423
 34 Cu    0.00349    0.00032   -0.01018
 35 Cu    0.00170   -0.00282   -0.01591
 36 Cu   -0.03182    0.00679   -0.00562
 37 Cu   -0.02691    0.00535   -0.00103
 38 Cu   -0.00200    0.00158    0.04193
 39 Cu    0.00236    0.00841    0.05592
 40 Cu   -0.01104   -0.00261   -0.07029
 41 Cu    0.00024   -0.01111   -0.05149
 42 Cu   -0.00068    0.00561   -0.02152
 43 Cu   -0.00028   -0.00439    0.00185
 44 Cu    0.00540    0.01197    0.02460
 45 Cu   -0.03031    0.00907   -0.00486
 46 Cu    0.00814    0.01705    0.00106
 47 Cu    0.02301    0.00986   -0.01162
 48 H     0.07459   -0.12278    0.01334
 49 H    -0.00832    0.03352   -0.13556
 50 H    -0.18032    0.01220    0.00428
 51 H    -0.18887    0.01264   -0.00022
 52 H    -0.01528   -0.00427    0.01153
 53 H    -0.03974   -0.07378    0.01368
 54 H     0.01818    0.00442   -0.09365
 55 H    -0.07732   -0.03972   -0.03277
 56 H    -0.09297    0.10352   -0.06655
 57 H    -0.06722    0.09394    0.00394
 58 H     0.04988   -0.02602    0.14826
 59 H     0.03074   -0.00223   -0.00220
 60 H     0.09279    0.00538   -0.00319
 61 H    -0.01892    0.01577    0.18632
 62 H     0.07211    0.12964   -0.01820
 63 H     0.00275    0.01673   -0.19345
 64 H     0.02202    0.04701    0.02102
 65 H     0.01215   -0.00661    0.00083
 66 O     0.20550   -0.11657    0.14382
 67 O     0.24983    0.02420   -0.03099
 68 O    -0.06216   -0.17728    0.23247
 69 O     0.45826   -0.09434    0.09939
 70 O    -0.08201   -0.03895   -0.13382
 71 O    -0.08532   -0.01347   -0.21282
 72 O     0.01797    0.09483    0.07772
 73 O    -0.03867   -0.06248   -0.02645
 74 Cu    0.00269   -0.00521    0.03483
 75 Cu   -0.00905    0.00037    0.05163
 76 Cu   -0.00115   -0.00499    0.03732
 77 Cu    0.00089    0.00192    0.02844
 78 Cu   -0.02159   -0.01353   -0.06013
 79 Cu    0.00011    0.02119    0.03892
 80 Cu   -0.00569   -0.01981   -0.05524
 81 Cu   -0.01881   -0.01040   -0.06780
 82 Cu    0.00085    0.00230    0.00984
 83 Cu   -0.00438   -0.01634   -0.02477
 84 Cu   -0.02369    0.00430    0.00662
 85 Cu    0.00361    0.00834   -0.00093
 86 Cu   -0.00180   -0.01090   -0.00291
 87 Cu    0.01573    0.01969    0.01325
 88 Cu    0.02297    0.01504   -0.00470
 89 Cu   -0.00382   -0.02613   -0.01041
 90 Cu   -0.00111    0.00345    0.04929
 91 Cu    0.01014    0.00111    0.03949
 92 Cu    0.00442    0.00191    0.03550
 93 Cu   -0.01025   -0.00054    0.04423
 94 Cu   -0.01359   -0.03955    0.00053
 95 Cu   -0.00253    0.01232   -0.04768
 96 Cu   -0.02270    0.01707   -0.06035
 97 Cu    0.02353   -0.00682    0.00321
 98 Cu   -0.00397   -0.01015   -0.00446
 99 Cu    0.01299   -0.00841    0.00178
100 Cu    0.00563   -0.00834    0.00294
101 Cu    0.00192   -0.00850    0.00153
102 Cu    0.00004   -0.00291   -0.00961
103 Cu    0.00503   -0.01380   -0.00128
104 Cu   -0.00023   -0.00260    0.04924
105 Cu    0.00843    0.00045    0.04328
106 Cu    0.00681   -0.00092   -0.08055
107 Cu   -0.00122   -0.00505   -0.07076
108 Cu    0.00375    0.00165   -0.00783
109 Cu    0.00552   -0.00078   -0.00583
110 Cu   -0.01945    0.01301   -0.01249
111 Cu   -0.00480    0.00070    0.00561
112 Cu   -0.00223    0.00224    0.03812
113 Cu    0.00161    0.00636    0.05350
114 Cu   -0.01065   -0.01066   -0.07076
115 Cu    0.00586   -0.00639   -0.06323
116 Cu   -0.00123    0.00430   -0.02199
117 Cu    0.00071   -0.00677    0.00780
118 Cu   -0.00089    0.01722    0.02013
119 Cu   -0.02489    0.00729   -0.01354
120 Cu    0.01192    0.00819   -0.00031
121 Cu    0.02116    0.00586   -0.02028
122 H    -0.13349    0.10806   -0.01053
123 H     0.06341    0.02092    0.32326
124 H    -0.18423    0.01443    0.03090
125 H    -0.00037   -0.02266    0.02308
126 H    -0.05341    0.01362    0.11470
127 H    -0.13002   -0.15242    0.00200
128 H     0.01764    0.14980    0.05455
129 H    -0.02650    0.00531   -0.01795
130 H    -0.08997    0.09197    0.03018
131 H     0.00348    0.00277    0.09942
132 H    -0.09230   -0.00423    0.03228
133 H    -0.16484    0.00712   -0.00512
134 H     0.00960    0.00357   -0.08679
135 H    -0.02974   -0.04611    0.01128
136 H     0.01259   -0.01657   -0.15581
137 H    -0.09769   -0.10848   -0.07873
138 H    -0.07705    0.07443   -0.05043
139 O    -0.20378    0.13959   -0.40751
140 O     0.03135   -0.02225   -0.04737
141 O     0.01580    0.05173    0.17405
142 O     0.23075   -0.20656   -0.09149
143 O     0.06722   -0.12721   -0.09901
144 O     0.21350    0.00191    0.11182
145 O     0.27254    0.07755    0.24163
146 O     0.34940    0.02624    0.10317
147 H    -0.00866    0.00434   -0.03863
148 H     0.00074    0.00266   -0.01523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145334    1.479403   14.204367    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.436617    3.697493   14.186865    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738994    1.481639   14.206449    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005591    3.696297   14.192125    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281544    4.441034   16.342320    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992115    2.195973   16.334968    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697438    4.441734   16.275768    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432892    2.199579   16.295465    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.716872    5.929681   14.194051    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.008446    8.151473   14.193003    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.283047    5.908911   14.210088    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.572580    8.157180   14.179388    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.571186    6.655336   16.263638    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283367    8.850648   16.295128    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.992001    6.652913   16.312199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295371    1.470201   14.188054    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578013    3.701525   14.189908    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167259    4.445056   16.265120    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585095    2.199118   16.309325    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.147238    5.929991   14.185920    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.436113    8.145334   14.178868    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716437    8.877149   16.279195    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.424201    6.663753   16.307895    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141617    8.878849   16.275311    ( 0.0000,  0.0000,  0.0000)
  48 H      0.359987    1.777320   19.764058    ( 0.0000,  0.0000,  0.0000)
  49 H      7.513475    2.635801   18.613829    ( 0.0000,  0.0000,  0.0000)
  50 H      6.143237    2.368712   20.147949    ( 0.0000,  0.0000,  0.0000)
  51 H      3.067497    4.551393   19.697395    ( 0.0000,  0.0000,  0.0000)
  52 H      4.200304    4.521117   18.580844    ( 0.0000,  0.0000,  0.0000)
  53 H      0.818010    4.007829   19.688259    ( 0.0000,  0.0000,  0.0000)
  54 H      1.431513    4.896244   18.540819    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721233    1.423221   20.040681    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646799    3.169614   20.041252    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377954    6.177796   19.663195    ( 0.0000,  0.0000,  0.0000)
  58 H      7.563933    6.888622   18.571260    ( 0.0000,  0.0000,  0.0000)
  59 H      6.796907    6.835231   19.995630    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062470    9.037205   19.669617    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212827    8.890765   18.580914    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805609    8.457660   19.704186    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365399    9.359430   18.551398    ( 0.0000,  0.0000,  0.0000)
  64 H      4.889784    5.943852   20.282894    ( 0.0000,  0.0000,  0.0000)
  65 H      4.825337    7.522668   20.291453    ( 0.0000,  0.0000,  0.0000)
  66 O      7.676046    2.583900   19.608900    ( 0.0000,  0.0000,  0.0000)
  67 O      4.073075    4.449170   19.581704    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347704    0.393311   19.562220    ( 0.0000,  0.0000,  0.0000)
  69 O      5.142996    2.308288   20.431041    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747471    6.896994   19.563541    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075660    8.974273   19.582219    ( 0.0000,  0.0000,  0.0000)
  72 O      1.375643    4.849937   19.552396    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360340    6.747890   20.641227    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857693    1.481455   14.201046    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146833    3.698558   14.188636    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.451592    1.480608   14.204572    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.720900    3.694150   14.187323    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.994546    4.441327   16.341845    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.699889    2.193127   16.332193    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415170    4.442750   16.254593    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144345    2.199900   16.291914    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.433644    5.931809   14.190100    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722342    8.152077   14.193327    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.997452    5.908882   14.213324    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.283464    8.154419   14.184752    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.285019    6.653572   16.285843    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996924    8.847904   16.307622    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.706732    6.655767   16.315228    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006659    1.466537   14.189921    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.287995    3.698965   14.186245    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879916    4.446468   16.276557    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294202    2.197841   16.313674    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.861087    5.928104   14.187366    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150623    8.147031   14.173114    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428967    8.877432   16.279520    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.139962    6.668919   16.293765    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854365    8.879841   16.263940    ( 0.0000,  0.0000,  0.0000)
 122 H      8.222195    1.716156   19.704847    ( 0.0000,  0.0000,  0.0000)
 123 H     15.025700    2.606276   18.651855    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626468    2.514221   20.229313    ( 0.0000,  0.0000,  0.0000)
 125 H     10.247234    4.629718   19.817048    ( 0.0000,  0.0000,  0.0000)
 126 H     11.646758    4.473333   18.527808    ( 0.0000,  0.0000,  0.0000)
 127 H      8.639639    3.906731   19.908996    ( 0.0000,  0.0000,  0.0000)
 128 H     12.311653    1.603971   20.109963    ( 0.0000,  0.0000,  0.0000)
 129 H     12.028600    3.553815   19.917928    ( 0.0000,  0.0000,  0.0000)
 130 H      8.685205    5.569626   19.854584    ( 0.0000,  0.0000,  0.0000)
 131 H     15.076223    7.064664   18.551420    ( 0.0000,  0.0000,  0.0000)
 132 H     13.832222    6.737236   20.065607    ( 0.0000,  0.0000,  0.0000)
 133 H     10.765141    8.962635   19.661116    ( 0.0000,  0.0000,  0.0000)
 134 H     11.924403    8.895571   18.577089    ( 0.0000,  0.0000,  0.0000)
 135 H      8.559249    8.374847   19.664429    ( 0.0000,  0.0000,  0.0000)
 136 H      9.132169    9.307498   18.528752    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360117    5.820105   20.033663    ( 0.0000,  0.0000,  0.0000)
 138 H     12.339690    7.526789   20.089086    ( 0.0000,  0.0000,  0.0000)
 139 O     15.219760    2.611922   19.644755    ( 0.0000,  0.0000,  0.0000)
 140 O     11.550406    4.500746   19.536746    ( 0.0000,  0.0000,  0.0000)
 141 O      9.103074    0.329624   19.538846    ( 0.0000,  0.0000,  0.0000)
 142 O     12.634190    2.500020   20.450670    ( 0.0000,  0.0000,  0.0000)
 143 O     15.193744    7.004436   19.562527    ( 0.0000,  0.0000,  0.0000)
 144 O     11.780535    8.896762   19.579467    ( 0.0000,  0.0000,  0.0000)
 145 O      9.188317    4.725874   20.191577    ( 0.0000,  0.0000,  0.0000)
 146 O     12.826476    6.659252   20.431436    ( 0.0000,  0.0000,  0.0000)
 147 H      6.314939    2.921159   17.247965    ( 0.0000,  0.0000,  0.0000)
 148 H     14.011326    2.920464   17.233938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:13:27  -3.77   +inf  -544.300126    2             
iter:   2  04:14:17  -4.97  -3.38  -544.295330    2             
iter:   3  04:15:06  -5.49  -3.50  -544.293955    2             
iter:   4  04:15:56  -4.98  -3.55  -544.293744    2             
iter:   5  04:16:45  -5.45  -3.57  -544.292004    2             
iter:   6  04:17:35  -5.58  -3.80  -544.291130    2             
iter:   7  04:18:24  -5.89  -3.99  -544.291251    2             
iter:   8  04:19:14  -6.27  -4.10  -544.291040    2             
iter:   9  04:20:03  -6.51  -4.34  -544.290922    2             
iter:  10  04:20:52  -7.05  -4.54  -544.290922    2             
iter:  11  04:21:42  -7.32  -4.62  -544.290930    2             
iter:  12  04:22:31  -7.37  -4.71  -544.290972    2             
iter:  13  04:23:21  -8.06  -4.76  -544.290948    2             

Converged after 13 iterations.

Dipole moment: (94.457653, -17.360652, 0.991461) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.698580
Potential:     +916.276472
External:        +0.000000
XC:            -256.271695
Entropy (-ST):   -1.013791
Local:          +21.909751
--------------------------
Free energy:   -544.797843
Extrapolated:  -544.290948

Fermi level: -1.90448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02191    0.38196
  0   593     -1.97769    0.33764
  0   594     -1.88955    0.23137
  0   595     -1.86912    0.20626

  1   592     -2.03281    0.39151
  1   593     -2.02452    0.38430
  1   594     -1.98203    0.34236
  1   595     -1.85502    0.18941


No gap

Forces in eV/Ang:
  0 Cu    0.00206   -0.00673    0.03377
  1 Cu   -0.00819    0.00202    0.05513
  2 Cu   -0.00057   -0.00534    0.03779
  3 Cu    0.00127    0.00302    0.03215
  4 Cu   -0.01498   -0.01376   -0.05950
  5 Cu   -0.00272    0.02348    0.05713
  6 Cu   -0.00938   -0.00587   -0.03978
  7 Cu   -0.02059   -0.00867   -0.06222
  8 Cu    0.00019    0.00092   -0.01147
  9 Cu    0.00532   -0.02873   -0.02276
 10 Cu   -0.02135   -0.00875   -0.00259
 11 Cu    0.01605    0.00406   -0.01198
 12 Cu    0.00067   -0.02500    0.01884
 13 Cu    0.01383    0.01414    0.02367
 14 Cu    0.00195    0.00655   -0.01578
 15 Cu   -0.01224   -0.00285    0.00274
 16 Cu   -0.00018    0.00504    0.04943
 17 Cu    0.00846   -0.00060    0.03815
 18 Cu    0.00592   -0.00019    0.03570
 19 Cu   -0.00941   -0.00087    0.04103
 20 Cu   -0.01950   -0.03934   -0.00660
 21 Cu   -0.00934    0.00714   -0.04433
 22 Cu   -0.02305    0.01304   -0.05623
 23 Cu    0.02404    0.00405    0.01042
 24 Cu   -0.00569   -0.01797   -0.00901
 25 Cu    0.00551   -0.00547    0.00006
 26 Cu    0.01958   -0.01030    0.00089
 27 Cu    0.00906   -0.01016    0.00061
 28 Cu   -0.00097    0.00956   -0.01234
 29 Cu    0.01180   -0.01283    0.00172
 30 Cu    0.00151   -0.00311    0.05124
 31 Cu    0.00818    0.00010    0.04578
 32 Cu    0.00658    0.00645   -0.09244
 33 Cu    0.00072   -0.01423   -0.06840
 34 Cu   -0.00521   -0.00819   -0.01052
 35 Cu   -0.00190    0.01032   -0.01886
 36 Cu   -0.01776    0.00172   -0.01146
 37 Cu   -0.00937    0.00098    0.01993
 38 Cu   -0.00356    0.00053    0.04189
 39 Cu    0.00226    0.00846    0.05618
 40 Cu   -0.01678   -0.00249   -0.07267
 41 Cu    0.00424   -0.01004   -0.05560
 42 Cu   -0.00521    0.00606   -0.02315
 43 Cu    0.01666   -0.00196    0.00310
 44 Cu    0.00504    0.01595    0.03809
 45 Cu   -0.01930    0.01115   -0.01312
 46 Cu    0.01134    0.01170   -0.00099
 47 Cu    0.01043   -0.00163   -0.00162
 48 H     0.04297   -0.07874   -0.00430
 49 H     0.01984    0.02655   -0.10093
 50 H    -0.07773    0.00172   -0.02611
 51 H    -0.06390   -0.00581   -0.00979
 52 H    -0.00070   -0.00795   -0.02211
 53 H    -0.02712   -0.05209    0.01241
 54 H     0.01775    0.00375   -0.04416
 55 H    -0.02565    0.01771   -0.01782
 56 H    -0.04884    0.04988   -0.04147
 57 H    -0.04350    0.05831    0.00902
 58 H     0.03090   -0.02730    0.06107
 59 H     0.01223   -0.01219    0.00958
 60 H     0.03862    0.01054    0.00340
 61 H     0.00174    0.01207    0.07499
 62 H    -0.01195   -0.00974    0.01842
 63 H     0.00465    0.01380   -0.05231
 64 H    -0.02398   -0.03426   -0.01405
 65 H     0.04716   -0.05622    0.02358
 66 O     0.01943   -0.05201    0.08999
 67 O     0.07831    0.03143    0.01743
 68 O     0.01813   -0.00003    0.03825
 69 O     0.20435   -0.07617    0.05830
 70 O    -0.03309   -0.02398   -0.06600
 71 O    -0.03283   -0.01978   -0.07749
 72 O     0.02344    0.06028    0.02272
 73 O    -0.02537    0.09735   -0.01694
 74 Cu    0.00400   -0.00455    0.03605
 75 Cu   -0.00775    0.00189    0.05304
 76 Cu   -0.00234   -0.00480    0.03880
 77 Cu    0.00127    0.00350    0.03014
 78 Cu   -0.02244   -0.01088   -0.05668
 79 Cu   -0.00027    0.02802    0.03997
 80 Cu   -0.00812   -0.01630   -0.05372
 81 Cu   -0.01769   -0.00842   -0.06812
 82 Cu   -0.00578   -0.00284   -0.01743
 83 Cu    0.00184   -0.02853   -0.02791
 84 Cu   -0.02716   -0.00676   -0.00215
 85 Cu    0.01368    0.00651   -0.01925
 86 Cu    0.00484   -0.01372    0.00469
 87 Cu    0.00337    0.01074    0.02323
 88 Cu   -0.00271    0.00419   -0.00836
 89 Cu   -0.01159   -0.00187    0.01616
 90 Cu   -0.00118    0.00248    0.04965
 91 Cu    0.00944    0.00035    0.03976
 92 Cu    0.00564    0.00111    0.03698
 93 Cu   -0.00918   -0.00181    0.04496
 94 Cu   -0.01546   -0.04016   -0.00006
 95 Cu   -0.00174    0.00825   -0.04977
 96 Cu   -0.02565    0.01293   -0.06113
 97 Cu    0.02000    0.00637    0.00809
 98 Cu   -0.00499   -0.01548   -0.00411
 99 Cu    0.01034   -0.00247    0.00202
100 Cu    0.02195   -0.00936    0.00315
101 Cu    0.00535   -0.01114   -0.00629
102 Cu   -0.00305    0.00277   -0.01857
103 Cu    0.01305   -0.01253   -0.00492
104 Cu    0.00053   -0.00173    0.05038
105 Cu    0.00780    0.00121    0.04384
106 Cu    0.01019    0.00228   -0.07728
107 Cu   -0.00078   -0.00618   -0.06816
108 Cu   -0.00095   -0.00869   -0.00857
109 Cu    0.00666    0.00877   -0.01716
110 Cu   -0.01643   -0.00348   -0.00449
111 Cu    0.00413   -0.00433    0.01205
112 Cu   -0.00272    0.00171    0.04013
113 Cu    0.00152    0.00500    0.05502
114 Cu   -0.01739   -0.01185   -0.07510
115 Cu    0.01038   -0.00797   -0.06857
116 Cu   -0.00467    0.00367   -0.02434
117 Cu    0.01504   -0.00372    0.00344
118 Cu    0.00012    0.01985    0.04112
119 Cu   -0.02098    0.01172   -0.01452
120 Cu    0.01254    0.01380    0.00025
121 Cu    0.00780    0.00181    0.00326
122 H    -0.07718    0.05421   -0.00269
123 H     0.03057    0.01106    0.13029
124 H    -0.02937    0.01445   -0.00886
125 H    -0.00350   -0.00422    0.07180
126 H    -0.04736    0.02317    0.06762
127 H    -0.07564   -0.03773    0.06261
128 H     0.01162    0.10520    0.04039
129 H    -0.02749    0.00884   -0.00030
130 H    -0.07099    0.01022    0.08556
131 H    -0.00136    0.00304    0.04698
132 H    -0.02390   -0.00889    0.01038
133 H    -0.05546   -0.00385    0.00083
134 H     0.01595   -0.00007   -0.03288
135 H    -0.01268   -0.02503    0.01435
136 H     0.01370   -0.02377   -0.08518
137 H    -0.05865   -0.05151   -0.04926
138 H    -0.03746    0.02550   -0.02532
139 O    -0.12287    0.09348   -0.16119
140 O     0.04473   -0.01213   -0.03243
141 O     0.00887   -0.00235    0.07595
142 O     0.03101   -0.14453   -0.04954
143 O     0.04785   -0.07437   -0.04105
144 O     0.07774    0.02241    0.04083
145 O     0.11759    0.03411    0.07921
146 O     0.14862    0.02116    0.06696
147 H    -0.01362    0.01508   -0.04319
148 H    -0.00628    0.01460   -0.02689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144539    1.478062   14.196617    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441471    3.688604   14.184017    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735460    1.476589   14.204573    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011553    3.695388   14.189371    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283891    4.439043   16.344903    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990213    2.195964   16.337457    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694407    4.440027   16.269893    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430711    2.204661   16.299712    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.721235    5.931301   14.198062    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009090    8.146746   14.191063    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.285085    5.910076   14.210660    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580610    8.153572   14.180081    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576003    6.653380   16.266948    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285574    8.853932   16.292309    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998791    6.651097   16.314618    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293227    1.466209   14.188641    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578387    3.705674   14.187940    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168473    4.443656   16.261091    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587439    2.198173   16.315782    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156766    5.929255   14.186395    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438122    8.147978   14.188409    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718079    8.878935   16.276584    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428843    6.663987   16.309504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.140740    8.876102   16.278591    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357545    1.772388   19.753603    ( 0.0000,  0.0000,  0.0000)
  49 H      7.517789    2.644207   18.597711    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137253    2.367239   20.132822    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062362    4.548800   19.692623    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202167    4.516316   18.579073    ( 0.0000,  0.0000,  0.0000)
  53 H      0.815444    4.005867   19.686999    ( 0.0000,  0.0000,  0.0000)
  54 H      1.433077    4.896532   18.535797    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720466    1.432601   20.039018    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642570    3.167169   20.041486    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375126    6.180569   19.665631    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567020    6.883581   18.571539    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798325    6.832954   19.997669    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063721    9.039638   19.670445    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216053    8.892491   18.584542    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803755    8.457835   19.708464    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366121    9.360877   18.544242    ( 0.0000,  0.0000,  0.0000)
  64 H      4.887693    5.942321   20.282233    ( 0.0000,  0.0000,  0.0000)
  65 H      4.827136    7.521316   20.291110    ( 0.0000,  0.0000,  0.0000)
  66 O      7.653120    2.579892   19.605159    ( 0.0000,  0.0000,  0.0000)
  67 O      4.076722    4.454178   19.579481    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343817    0.396473   19.564728    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150002    2.305677   20.431586    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746864    6.896138   19.562076    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074073    8.968335   19.579887    ( 0.0000,  0.0000,  0.0000)
  72 O      1.377315    4.852119   19.552095    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360181    6.745851   20.639203    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854314    1.479386   14.193841    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150332    3.689971   14.184305    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446954    1.476057   14.203118    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.726613    3.693662   14.181530    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997166    4.441303   16.340087    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695428    2.192300   16.335317    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.410491    4.440329   16.250885    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139175    2.204507   16.302137    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.436891    5.934732   14.193100    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723559    8.148096   14.192339    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.000724    5.910581   14.213928    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292624    8.151788   14.185272    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289517    6.650991   16.284226    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997637    8.849115   16.301869    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712949    6.653719   16.315005    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006087    1.462308   14.190484    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290640    3.701959   14.182137    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878666    4.441423   16.277094    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297212    2.195705   16.317415    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869518    5.926828   14.187836    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151498    8.150040   14.184022    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428566    8.879867   16.278529    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144362    6.671291   16.296653    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852071    8.879949   16.271362    ( 0.0000,  0.0000,  0.0000)
 122 H      8.203390    1.724128   19.700736    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027518    2.611239   18.645485    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627389    2.514568   20.216355    ( 0.0000,  0.0000,  0.0000)
 125 H     10.255994    4.628989   19.834284    ( 0.0000,  0.0000,  0.0000)
 126 H     11.640125    4.475915   18.531959    ( 0.0000,  0.0000,  0.0000)
 127 H      8.629373    3.911335   19.925233    ( 0.0000,  0.0000,  0.0000)
 128 H     12.307681    1.604903   20.110878    ( 0.0000,  0.0000,  0.0000)
 129 H     12.027033    3.548836   19.923041    ( 0.0000,  0.0000,  0.0000)
 130 H      8.675323    5.563519   19.878383    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075504    7.065619   18.553383    ( 0.0000,  0.0000,  0.0000)
 132 H     13.832176    6.734560   20.067596    ( 0.0000,  0.0000,  0.0000)
 133 H     10.764683    8.961946   19.661600    ( 0.0000,  0.0000,  0.0000)
 134 H     11.928706    8.896040   18.576879    ( 0.0000,  0.0000,  0.0000)
 135 H      8.557599    8.374870   19.666845    ( 0.0000,  0.0000,  0.0000)
 136 H      9.133876    9.301597   18.521725    ( 0.0000,  0.0000,  0.0000)
 137 H     12.355415    5.818837   20.029528    ( 0.0000,  0.0000,  0.0000)
 138 H     12.338078    7.523829   20.089058    ( 0.0000,  0.0000,  0.0000)
 139 O     15.209391    2.619193   19.634224    ( 0.0000,  0.0000,  0.0000)
 140 O     11.552954    4.499663   19.537168    ( 0.0000,  0.0000,  0.0000)
 141 O      9.102346    0.329008   19.540238    ( 0.0000,  0.0000,  0.0000)
 142 O     12.634506    2.492203   20.446801    ( 0.0000,  0.0000,  0.0000)
 143 O     15.196510    7.001665   19.561226    ( 0.0000,  0.0000,  0.0000)
 144 O     11.781708    8.901356   19.579839    ( 0.0000,  0.0000,  0.0000)
 145 O      9.193272    4.724740   20.196449    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834874    6.659471   20.432004    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306262    2.931175   17.235745    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006387    2.930244   17.224383    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:46  -3.15   +inf  -544.326374    3             
iter:   2  04:25:35  -4.37  -3.06  -544.307725    3             
iter:   3  04:26:25  -4.84  -3.16  -544.302119    2             
iter:   4  04:27:14  -4.41  -3.21  -544.297760    3             
iter:   5  04:28:03  -4.79  -3.34  -544.293550    2             
iter:   6  04:28:53  -4.95  -3.52  -544.289715    2             
iter:   7  04:29:42  -5.27  -3.70  -544.290062    2             
iter:   8  04:30:32  -5.65  -3.82  -544.289603    2             
iter:   9  04:31:21  -5.92  -4.03  -544.289157    2             
iter:  10  04:32:10  -6.30  -4.17  -544.289037    2             
iter:  11  04:33:00  -6.77  -4.23  -544.289024    2             
iter:  12  04:33:49  -6.42  -4.34  -544.289042    2             
iter:  13  04:34:38  -7.52  -4.53  -544.289029    2             

Converged after 13 iterations.

Dipole moment: (93.486867, -17.725989, 0.995080) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.380323
Potential:     +916.805298
External:        +0.000000
XC:            -256.111148
Entropy (-ST):   -1.013604
Local:          +21.903946
--------------------------
Free energy:   -544.795831
Extrapolated:  -544.289029

Fermi level: -1.90363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02263    0.38337
  0   593     -1.97426    0.33480
  0   594     -1.88988    0.23284
  0   595     -1.86880    0.20689

  1   592     -2.03172    0.39130
  1   593     -2.02391    0.38451
  1   594     -1.98217    0.34342
  1   595     -1.85590    0.19145


No gap

Forces in eV/Ang:
  0 Cu    0.00171   -0.00684    0.03310
  1 Cu   -0.00782    0.00153    0.05234
  2 Cu    0.00030   -0.00682    0.03856
  3 Cu    0.00262    0.00277    0.03107
  4 Cu   -0.00800   -0.01744   -0.06796
  5 Cu   -0.00121    0.01038    0.05012
  6 Cu   -0.00496   -0.01234   -0.04285
  7 Cu   -0.02086   -0.01056   -0.06416
  8 Cu   -0.00382    0.00585    0.05222
  9 Cu   -0.00588    0.01614   -0.01585
 10 Cu    0.00857    0.01655    0.01347
 11 Cu   -0.01155   -0.00264    0.00306
 12 Cu   -0.01293    0.01218   -0.01549
 13 Cu   -0.00304    0.00774   -0.00580
 14 Cu    0.03027    0.01260    0.00185
 15 Cu   -0.01114   -0.04843   -0.01569
 16 Cu   -0.00004    0.00463    0.04684
 17 Cu    0.00968    0.00066    0.03535
 18 Cu    0.00564    0.00004    0.03512
 19 Cu   -0.00994   -0.00064    0.03960
 20 Cu   -0.01353   -0.03821   -0.00354
 21 Cu   -0.01105    0.01174   -0.04090
 22 Cu   -0.01847    0.02044   -0.05404
 23 Cu    0.01308   -0.01680   -0.01429
 24 Cu    0.01163    0.00345    0.00447
 25 Cu    0.02255   -0.00766    0.00455
 26 Cu   -0.01918   -0.00328    0.00403
 27 Cu    0.00317   -0.00580   -0.02794
 28 Cu   -0.00937   -0.01449   -0.01282
 29 Cu   -0.00438    0.00044   -0.00672
 30 Cu    0.00253   -0.00236    0.04822
 31 Cu    0.00839   -0.00104    0.04249
 32 Cu   -0.00125   -0.00056   -0.09865
 33 Cu    0.00324   -0.01068   -0.08509
 34 Cu    0.01035    0.00745   -0.00606
 35 Cu    0.01112   -0.02431   -0.00309
 36 Cu   -0.02165    0.00688    0.00334
 37 Cu   -0.02665    0.00216   -0.02605
 38 Cu   -0.00171    0.00201    0.04213
 39 Cu    0.00210    0.00848    0.05695
 40 Cu   -0.00396   -0.00210   -0.06361
 41 Cu   -0.00668   -0.01105   -0.04454
 42 Cu    0.00313    0.00592   -0.01695
 43 Cu   -0.00612   -0.00836   -0.00400
 44 Cu    0.00407   -0.00901   -0.02031
 45 Cu   -0.01621    0.00676    0.00463
 46 Cu    0.00534    0.00855    0.00527
 47 Cu    0.02136    0.02703    0.00473
 48 H    -0.19468    0.27222   -0.03407
 49 H     0.03452    0.00981    0.18399
 50 H     0.20047    0.00860   -0.10227
 51 H     0.14937   -0.00418   -0.03245
 52 H     0.01213    0.00197   -0.06567
 53 H     0.06663    0.09653   -0.01905
 54 H     0.00269    0.00344    0.10737
 55 H    -0.01711   -0.10706   -0.01726
 56 H     0.04665    0.01435    0.01938
 57 H     0.09119   -0.10142   -0.00530
 58 H     0.00385   -0.03437   -0.00759
 59 H    -0.00825    0.00097   -0.02483
 60 H    -0.00656   -0.00982   -0.02293
 61 H    -0.00409   -0.01502   -0.10452
 62 H     0.01230    0.04036   -0.01287
 63 H    -0.01443   -0.02300    0.24726
 64 H    -0.02570   -0.03270   -0.02288
 65 H     0.02211   -0.03231    0.00728
 66 O     0.05432    0.22722   -0.23613
 67 O    -0.19537   -0.04347    0.10289
 68 O    -0.01164    0.01432   -0.26314
 69 O    -0.25600    0.12083    0.10256
 70 O     0.00019   -0.06055    0.08574
 71 O     0.00641    0.03514    0.13317
 72 O    -0.03584   -0.13735   -0.11110
 73 O     0.01153    0.07507    0.02950
 74 Cu    0.00215   -0.00522    0.03491
 75 Cu   -0.00944    0.00014    0.05126
 76 Cu   -0.00172   -0.00502    0.03675
 77 Cu    0.00009    0.00180    0.02690
 78 Cu   -0.01862   -0.01716   -0.06780
 79 Cu   -0.00029    0.01410    0.03737
 80 Cu   -0.00261   -0.02430   -0.06066
 81 Cu   -0.01942   -0.01147   -0.06659
 82 Cu   -0.00017    0.00934    0.04947
 83 Cu   -0.00830    0.01215    0.00074
 84 Cu    0.00221    0.01980    0.02122
 85 Cu   -0.01634   -0.00038    0.01938
 86 Cu   -0.00793   -0.00863   -0.00980
 87 Cu    0.01621    0.01943   -0.00349
 88 Cu    0.02999    0.01460   -0.00936
 89 Cu    0.00667   -0.03983   -0.03439
 90 Cu   -0.00111    0.00396    0.04937
 91 Cu    0.01029    0.00152    0.04067
 92 Cu    0.00380    0.00197    0.03530
 93 Cu   -0.01021   -0.00032    0.04475
 94 Cu   -0.01014   -0.03850    0.00344
 95 Cu   -0.00244    0.01764   -0.04796
 96 Cu   -0.01958    0.02314   -0.06094
 97 Cu    0.01182   -0.02342   -0.00730
 98 Cu    0.00296    0.00591   -0.00137
 99 Cu    0.01747   -0.00889   -0.00745
100 Cu   -0.02146   -0.00419   -0.00327
101 Cu    0.00233   -0.00016   -0.00132
102 Cu   -0.00031   -0.00844   -0.00101
103 Cu   -0.00652   -0.00194    0.00174
104 Cu    0.00000   -0.00287    0.05037
105 Cu    0.00855    0.00017    0.04325
106 Cu    0.00303   -0.00531   -0.08474
107 Cu   -0.00394   -0.00428   -0.08039
108 Cu    0.00224    0.01097   -0.00335
109 Cu    0.00835   -0.01802    0.00846
110 Cu   -0.00375    0.02792   -0.01667
111 Cu   -0.01514    0.00289   -0.02342
112 Cu   -0.00256    0.00203    0.03693
113 Cu    0.00095    0.00633    0.05334
114 Cu   -0.00305   -0.00946   -0.06281
115 Cu   -0.00066   -0.00461   -0.05411
116 Cu    0.00286    0.00476   -0.01955
117 Cu   -0.00619   -0.00963    0.01310
118 Cu   -0.00163   -0.00330   -0.02177
119 Cu   -0.00641    0.00452    0.00230
120 Cu    0.00401   -0.00838   -0.00022
121 Cu    0.02082    0.01259   -0.02180
122 H     0.03629   -0.13808    0.02382
123 H    -0.03262    0.03745   -0.10045
124 H    -0.10014   -0.02298   -0.00626
125 H     0.00489   -0.00564   -0.04692
126 H    -0.03218   -0.00396   -0.08829
127 H     0.03674   -0.04641    0.05848
128 H    -0.05114   -0.15973   -0.06683
129 H     0.00991   -0.00838   -0.03173
130 H    -0.00657    0.13834    0.00484
131 H     0.01220   -0.01180   -0.02024
132 H     0.10393    0.01443   -0.05950
133 H    -0.03217    0.00497   -0.02093
134 H    -0.00668    0.00759    0.01136
135 H     0.00556   -0.00744    0.00507
136 H    -0.00215   -0.03172    0.18453
137 H     0.10174    0.07639    0.05118
138 H     0.06031    0.03010    0.00768
139 O     0.27860   -0.31963    0.11300
140 O     0.00713    0.01312    0.22299
141 O     0.01290    0.01514   -0.18305
142 O     0.15062    0.23156    0.07438
143 O    -0.08116    0.14121    0.02578
144 O     0.04264   -0.06661    0.01225
145 O    -0.06811   -0.11134    0.15045
146 O    -0.30902   -0.14370    0.00208
147 H     0.00057   -0.01009    0.00069
148 H    -0.00041   -0.00761   -0.01198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144960    1.478772   14.200721    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438900    3.693312   14.185526    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737332    1.479263   14.205566    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008395    3.695869   14.190830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282648    4.440097   16.343535    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991220    2.195968   16.336138    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696013    4.440931   16.273005    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431866    2.201969   16.297463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.718924    5.930443   14.195938    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.008749    8.149249   14.192090    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.284005    5.909459   14.210357    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576357    8.155483   14.179714    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573452    6.654416   16.265195    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284405    8.852192   16.293802    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.995195    6.652059   16.313337    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294363    1.468323   14.188330    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578189    3.703476   14.188983    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167830    4.444397   16.263225    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586198    2.198673   16.312362    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.151719    5.929645   14.186143    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437058    8.146578   14.183356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717210    8.877989   16.277967    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.426385    6.663863   16.308652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141205    8.877557   16.276854    ( 0.0000,  0.0000,  0.0000)
  48 H      0.358839    1.775000   19.759140    ( 0.0000,  0.0000,  0.0000)
  49 H      7.515504    2.639755   18.606248    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140423    2.368019   20.140834    ( 0.0000,  0.0000,  0.0000)
  51 H      3.065082    4.550173   19.695151    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201181    4.518859   18.580011    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816803    4.006906   19.687666    ( 0.0000,  0.0000,  0.0000)
  54 H      1.432249    4.896380   18.538457    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720872    1.427633   20.039899    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644810    3.168464   20.041362    ( 0.0000,  0.0000,  0.0000)
  57 H      0.376624    6.179100   19.664341    ( 0.0000,  0.0000,  0.0000)
  58 H      7.565385    6.886251   18.571391    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797574    6.834160   19.996589    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063058    9.038349   19.670006    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214345    8.891577   18.582620    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804737    8.457742   19.706198    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365738    9.360110   18.548032    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888800    5.943132   20.282583    ( 0.0000,  0.0000,  0.0000)
  65 H      4.826184    7.522032   20.291292    ( 0.0000,  0.0000,  0.0000)
  66 O      7.665262    2.582015   19.607140    ( 0.0000,  0.0000,  0.0000)
  67 O      4.074790    4.451526   19.580658    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345876    0.394799   19.563400    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146291    2.307060   20.431297    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747185    6.896591   19.562852    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074913    8.971480   19.581122    ( 0.0000,  0.0000,  0.0000)
  72 O      1.376430    4.850963   19.552254    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360265    6.746931   20.640275    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856104    1.480482   14.197657    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148479    3.694519   14.186599    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449411    1.478468   14.203888    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723587    3.693921   14.184598    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995778    4.441316   16.341018    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697791    2.192738   16.333662    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412970    4.441611   16.252849    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.141913    2.202067   16.296722    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.435171    5.933184   14.191511    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722914    8.150204   14.192862    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.998991    5.909681   14.213608    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287772    8.153182   14.184996    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287135    6.652358   16.285082    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997259    8.848473   16.304916    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.709656    6.654804   16.315123    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006390    1.464548   14.190186    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289239    3.700373   14.184313    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879328    4.444095   16.276810    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295618    2.196836   16.315434    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.865053    5.927504   14.187587    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151035    8.148446   14.178245    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428778    8.878577   16.279054    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142032    6.670034   16.295123    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.853286    8.879892   16.267431    ( 0.0000,  0.0000,  0.0000)
 122 H      8.213350    1.719906   19.702913    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026555    2.608610   18.648858    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626901    2.514384   20.223218    ( 0.0000,  0.0000,  0.0000)
 125 H     10.251354    4.629375   19.825155    ( 0.0000,  0.0000,  0.0000)
 126 H     11.643638    4.474547   18.529761    ( 0.0000,  0.0000,  0.0000)
 127 H      8.634810    3.908897   19.916633    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309785    1.604409   20.110393    ( 0.0000,  0.0000,  0.0000)
 129 H     12.027863    3.551473   19.920333    ( 0.0000,  0.0000,  0.0000)
 130 H      8.680557    5.566754   19.865778    ( 0.0000,  0.0000,  0.0000)
 131 H     15.075885    7.065113   18.552343    ( 0.0000,  0.0000,  0.0000)
 132 H     13.832200    6.735977   20.066542    ( 0.0000,  0.0000,  0.0000)
 133 H     10.764926    8.962311   19.661343    ( 0.0000,  0.0000,  0.0000)
 134 H     11.926427    8.895792   18.576990    ( 0.0000,  0.0000,  0.0000)
 135 H      8.558473    8.374857   19.665565    ( 0.0000,  0.0000,  0.0000)
 136 H      9.132972    9.304722   18.525447    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357906    5.819509   20.031718    ( 0.0000,  0.0000,  0.0000)
 138 H     12.338932    7.525396   20.089073    ( 0.0000,  0.0000,  0.0000)
 139 O     15.214883    2.615342   19.639801    ( 0.0000,  0.0000,  0.0000)
 140 O     11.551605    4.500237   19.536944    ( 0.0000,  0.0000,  0.0000)
 141 O      9.102732    0.329334   19.539501    ( 0.0000,  0.0000,  0.0000)
 142 O     12.634339    2.496343   20.448850    ( 0.0000,  0.0000,  0.0000)
 143 O     15.195045    7.003133   19.561915    ( 0.0000,  0.0000,  0.0000)
 144 O     11.781087    8.898923   19.579642    ( 0.0000,  0.0000,  0.0000)
 145 O      9.190648    4.725341   20.193868    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830426    6.659355   20.431703    ( 0.0000,  0.0000,  0.0000)
 147 H      6.310858    2.925870   17.242217    ( 0.0000,  0.0000,  0.0000)
 148 H     14.009003    2.925064   17.229444    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:36:03  -3.72   +inf  -544.310535    3             
iter:   2  04:36:53  -4.92  -3.34  -544.303563    3             
iter:   3  04:37:42  -5.41  -3.45  -544.301975    2             
iter:   4  04:38:32  -5.00  -3.51  -544.300931    2             
iter:   5  04:39:21  -5.35  -3.58  -544.299775    2             
iter:   6  04:40:11  -5.48  -3.79  -544.298711    2             
iter:   7  04:41:00  -5.91  -3.98  -544.298811    2             
iter:   8  04:41:49  -6.22  -4.06  -544.298650    2             
iter:   9  04:42:39  -6.51  -4.30  -544.298505    2             
iter:  10  04:43:28  -7.09  -4.51  -544.298499    2             
iter:  11  04:44:18  -7.35  -4.58  -544.298491    2             
iter:  12  04:45:07  -7.15  -4.62  -544.298525    2             
iter:  13  04:45:57  -8.11  -4.77  -544.298506    2             

Converged after 13 iterations.

Dipole moment: (94.012797, -17.534433, 0.993278) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.029883
Potential:     +916.525484
External:        +0.000000
XC:            -256.197147
Entropy (-ST):   -1.013702
Local:          +21.909892
--------------------------
Free energy:   -544.805357
Extrapolated:  -544.298506

Fermi level: -1.90386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02204    0.38264
  0   593     -1.97586    0.33630
  0   594     -1.88945    0.23201
  0   595     -1.86877    0.20658

  1   592     -2.03205    0.39139
  1   593     -2.02401    0.38440
  1   594     -1.98189    0.34288
  1   595     -1.85522    0.19037


No gap

Forces in eV/Ang:
  0 Cu    0.00175   -0.00632    0.03496
  1 Cu   -0.00842    0.00230    0.05512
  2 Cu   -0.00023   -0.00460    0.03917
  3 Cu    0.00120    0.00309    0.03254
  4 Cu   -0.01205   -0.01589   -0.06336
  5 Cu   -0.00235    0.01837    0.05390
  6 Cu   -0.00768   -0.00842   -0.04112
  7 Cu   -0.02152   -0.00919   -0.06340
  8 Cu   -0.00163    0.00340    0.01466
  9 Cu    0.00091   -0.00773   -0.02227
 10 Cu   -0.00607    0.00306    0.00462
 11 Cu    0.00284    0.00053   -0.00604
 12 Cu   -0.00408   -0.00786    0.00500
 13 Cu    0.00805    0.01092    0.00762
 14 Cu    0.01526    0.01111   -0.00659
 15 Cu   -0.01065   -0.02441   -0.00478
 16 Cu   -0.00003    0.00523    0.04911
 17 Cu    0.00829   -0.00089    0.03833
 18 Cu    0.00621   -0.00053    0.03649
 19 Cu   -0.00894   -0.00128    0.04123
 20 Cu   -0.01683   -0.03927   -0.00605
 21 Cu   -0.00984    0.00877   -0.04320
 22 Cu   -0.02087    0.01641   -0.05604
 23 Cu    0.01971   -0.00578   -0.00073
 24 Cu    0.00222   -0.00740   -0.00002
 25 Cu    0.01315   -0.00658    0.00393
 26 Cu   -0.00000   -0.00712    0.00259
 27 Cu    0.00455   -0.00896   -0.00831
 28 Cu   -0.00413   -0.00253   -0.01289
 29 Cu    0.00592   -0.00633   -0.00307
 30 Cu    0.00172   -0.00320    0.05101
 31 Cu    0.00845    0.00046    0.04541
 32 Cu    0.00311    0.00334   -0.09570
 33 Cu    0.00182   -0.01313   -0.07650
 34 Cu    0.00079   -0.00129   -0.00762
 35 Cu    0.00345   -0.00579   -0.01225
 36 Cu   -0.01834    0.00581   -0.00500
 37 Cu   -0.01606    0.00154    0.00311
 38 Cu   -0.00356   -0.00021    0.04251
 39 Cu    0.00267    0.00835    0.05788
 40 Cu   -0.01073   -0.00199   -0.06783
 41 Cu   -0.00064   -0.01038   -0.05064
 42 Cu   -0.00141    0.00524   -0.02013
 43 Cu    0.00541   -0.00479   -0.00092
 44 Cu    0.00532    0.00397    0.00999
 45 Cu   -0.01576    0.00809   -0.00686
 46 Cu    0.00978    0.00967    0.00198
 47 Cu    0.01583    0.01128    0.00189
 48 H    -0.07109    0.09118   -0.01677
 49 H     0.02619    0.01726    0.03342
 50 H     0.05554    0.00385   -0.05847
 51 H     0.03808   -0.00502   -0.01956
 52 H     0.00585   -0.00265   -0.04227
 53 H     0.01722    0.01841   -0.00203
 54 H     0.01067    0.00407    0.02754
 55 H    -0.01959   -0.04242   -0.01725
 56 H    -0.00403    0.03534   -0.01439
 57 H     0.01859   -0.01443    0.00095
 58 H     0.01746   -0.02967    0.02951
 59 H     0.00305   -0.00595   -0.00779
 60 H     0.01815   -0.00007   -0.00970
 61 H    -0.00257   -0.00134   -0.00816
 62 H    -0.00075    0.01247    0.00370
 63 H    -0.00377   -0.00389    0.09001
 64 H    -0.02416   -0.03329   -0.01826
 65 H     0.03476   -0.04476    0.01577
 66 O     0.04751    0.06727   -0.05414
 67 O    -0.04972   -0.00692    0.05822
 68 O     0.00150    0.01342   -0.09662
 69 O    -0.01636    0.01239    0.06692
 70 O    -0.01400   -0.04438    0.00098
 71 O    -0.01991    0.00527    0.01511
 72 O     0.00414   -0.03462   -0.03422
 73 O    -0.01130    0.08664    0.00483
 74 Cu    0.00348   -0.00412    0.03745
 75 Cu   -0.00815    0.00199    0.05291
 76 Cu   -0.00187   -0.00475    0.03951
 77 Cu    0.00139    0.00346    0.02964
 78 Cu   -0.02011   -0.01419   -0.06240
 79 Cu    0.00020    0.02200    0.03840
 80 Cu   -0.00534   -0.02018   -0.05734
 81 Cu   -0.01852   -0.00929   -0.06805
 82 Cu   -0.00323    0.00342    0.01184
 83 Cu   -0.00192   -0.00964   -0.01487
 84 Cu   -0.01205    0.00712    0.00745
 85 Cu    0.00007    0.00301   -0.00051
 86 Cu   -0.00292   -0.01053   -0.00578
 87 Cu    0.00883    0.01651    0.00604
 88 Cu    0.01211    0.01001   -0.00876
 89 Cu   -0.00552   -0.01820   -0.00410
 90 Cu   -0.00142    0.00226    0.04955
 91 Cu    0.00889    0.00014    0.04088
 92 Cu    0.00556    0.00083    0.03689
 93 Cu   -0.00934   -0.00211    0.04573
 94 Cu   -0.01319   -0.03920    0.00142
 95 Cu   -0.00175    0.01195   -0.04972
 96 Cu   -0.02286    0.01683   -0.06101
 97 Cu    0.01747   -0.00879    0.00119
 98 Cu   -0.00033   -0.00521   -0.00333
 99 Cu    0.01423   -0.00633   -0.00048
100 Cu    0.00133   -0.00751   -0.00089
101 Cu    0.00244   -0.00710   -0.00540
102 Cu   -0.00192   -0.00451   -0.01222
103 Cu    0.00435   -0.00933   -0.00161
104 Cu    0.00028   -0.00134    0.05122
105 Cu    0.00796    0.00147    0.04401
106 Cu    0.00708   -0.00029   -0.08110
107 Cu   -0.00191   -0.00512   -0.07443
108 Cu   -0.00007    0.00115   -0.00731
109 Cu    0.00620   -0.00335   -0.00698
110 Cu   -0.01087    0.00996   -0.00542
111 Cu   -0.00574   -0.00065   -0.00649
112 Cu   -0.00286    0.00161    0.03979
113 Cu    0.00134    0.00497    0.05622
114 Cu   -0.01052   -0.01119   -0.06992
115 Cu    0.00548   -0.00629   -0.06253
116 Cu   -0.00116    0.00405   -0.02308
117 Cu    0.00445   -0.00716    0.00722
118 Cu   -0.00034    0.00872    0.00884
119 Cu   -0.01387    0.00772   -0.00383
120 Cu    0.00854    0.00200    0.00526
121 Cu    0.01155    0.00803   -0.00126
122 H    -0.02338   -0.03456    0.01067
123 H    -0.00018    0.02314    0.02508
124 H    -0.06169   -0.00368   -0.00624
125 H     0.00063   -0.00443    0.01267
126 H    -0.03909    0.00983   -0.00540
127 H    -0.02193   -0.04319    0.05794
128 H    -0.01610   -0.01820   -0.00997
129 H    -0.01054    0.00112   -0.01603
130 H    -0.03978    0.07392    0.04216
131 H     0.00549   -0.00486    0.01604
132 H     0.03297    0.00239   -0.02185
133 H    -0.04471    0.00061   -0.00936
134 H     0.00416    0.00335   -0.01219
135 H    -0.00325   -0.01633    0.00942
136 H     0.00564   -0.02653    0.04295
137 H     0.01802    0.00904   -0.00093
138 H     0.00964    0.02917   -0.00959
139 O     0.06960   -0.09925   -0.03749
140 O     0.02061    0.00649    0.08404
141 O     0.01713   -0.00044   -0.04389
142 O     0.08010    0.02611    0.00452
143 O    -0.00684    0.02306   -0.01046
144 O     0.06013   -0.02177    0.02856
145 O     0.02383   -0.03071    0.13329
146 O    -0.06084   -0.05234    0.03582
147 H    -0.00599    0.00380   -0.02220
148 H    -0.00354    0.00467   -0.02024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144342    1.478846   14.199318    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440292    3.688610   14.183438    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734693    1.476956   14.205763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010359    3.695871   14.189569    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282361    4.438456   16.346761    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991160    2.196317   16.339411    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695194    4.440882   16.271788    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429617    2.201498   16.300120    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.720765    5.931113   14.198728    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.008391    8.147010   14.192272    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.283747    5.909830   14.211560    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579261    8.153803   14.180978    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574250    6.652699   16.266856    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284631    8.853099   16.294223    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.996695    6.650701   16.315385    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293644    1.466738   14.189068    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577624    3.705298   14.187965    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166449    4.444206   16.262306    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584333    2.199176   16.319345    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.154223    5.929033   14.187006    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437475    8.148094   14.189404    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715569    8.878374   16.276804    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.427418    6.664521   16.310100    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141489    8.877072   16.278796    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356737    1.778689   19.759747    ( 0.0000,  0.0000,  0.0000)
  49 H      7.546725    2.642512   18.602859    ( 0.0000,  0.0000,  0.0000)
  50 H      6.148869    2.367950   20.131384    ( 0.0000,  0.0000,  0.0000)
  51 H      3.063874    4.545734   19.693513    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204368    4.516867   18.577831    ( 0.0000,  0.0000,  0.0000)
  53 H      0.820733    4.006369   19.688988    ( 0.0000,  0.0000,  0.0000)
  54 H      1.438925    4.895147   18.540139    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725476    1.431512   20.035691    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647887    3.174695   20.035910    ( 0.0000,  0.0000,  0.0000)
  57 H      0.378315    6.180712   19.665450    ( 0.0000,  0.0000,  0.0000)
  58 H      7.568421    6.875224   18.572103    ( 0.0000,  0.0000,  0.0000)
  59 H      6.798174    6.828420   19.996515    ( 0.0000,  0.0000,  0.0000)
  60 H      3.066957    9.042232   19.670825    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217263    8.894996   18.582316    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806921    8.457682   19.707656    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367233    9.363335   18.553079    ( 0.0000,  0.0000,  0.0000)
  64 H      4.887345    5.943666   20.282161    ( 0.0000,  0.0000,  0.0000)
  65 H      4.829886    7.520829   20.290827    ( 0.0000,  0.0000,  0.0000)
  66 O      7.679398    2.587410   19.606148    ( 0.0000,  0.0000,  0.0000)
  67 O      4.080946    4.451767   19.583705    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345919    0.395090   19.557761    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150157    2.305905   20.434822    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745851    6.883134   19.561150    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074520    8.973321   19.583686    ( 0.0000,  0.0000,  0.0000)
  72 O      1.383600    4.848206   19.549843    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358753    6.750079   20.638418    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854120    1.479931   14.195913    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148846    3.689733   14.183958    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445785    1.476579   14.204044    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725188    3.694159   14.181792    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995627    4.441235   16.339795    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695972    2.192866   16.335522    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.410685    4.441025   16.250861    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138249    2.201793   16.301804    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.436249    5.934226   14.193450    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722836    8.148482   14.192697    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.999463    5.910341   14.214115    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291455    8.151998   14.185796    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287911    6.650719   16.283603    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997025    8.848489   16.302988    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.710814    6.653475   16.314798    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006502    1.462977   14.190444    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290131    3.701909   14.182620    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876958    4.442217   16.278237    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295318    2.196579   16.319315    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.866781    5.926415   14.188955    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150379    8.150275   14.184430    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426050    8.879191   16.277797    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142284    6.670877   16.297240    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852236    8.880222   16.271140    ( 0.0000,  0.0000,  0.0000)
 122 H      8.226343    1.719370   19.707200    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027515    2.607289   18.650387    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624375    2.516335   20.225842    ( 0.0000,  0.0000,  0.0000)
 125 H     10.232424    4.638348   19.852424    ( 0.0000,  0.0000,  0.0000)
 126 H     11.637230    4.480473   18.532032    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636334    3.910009   19.947556    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309817    1.604339   20.112202    ( 0.0000,  0.0000,  0.0000)
 129 H     12.020014    3.565566   19.916084    ( 0.0000,  0.0000,  0.0000)
 130 H      8.671449    5.566197   19.895794    ( 0.0000,  0.0000,  0.0000)
 131 H     15.077289    7.063852   18.553771    ( 0.0000,  0.0000,  0.0000)
 132 H     13.833184    6.735139   20.068274    ( 0.0000,  0.0000,  0.0000)
 133 H     10.764591    8.957332   19.660852    ( 0.0000,  0.0000,  0.0000)
 134 H     11.931455    8.894440   18.576684    ( 0.0000,  0.0000,  0.0000)
 135 H      8.560593    8.364883   19.667306    ( 0.0000,  0.0000,  0.0000)
 136 H      9.138086    9.291318   18.526495    ( 0.0000,  0.0000,  0.0000)
 137 H     12.356495    5.820211   20.028403    ( 0.0000,  0.0000,  0.0000)
 138 H     12.339004    7.529946   20.086168    ( 0.0000,  0.0000,  0.0000)
 139 O     15.216432    2.613796   19.639944    ( 0.0000,  0.0000,  0.0000)
 140 O     11.555678    4.508624   19.540210    ( 0.0000,  0.0000,  0.0000)
 141 O      9.110047    0.317120   19.535480    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639402    2.494481   20.451914    ( 0.0000,  0.0000,  0.0000)
 143 O     15.199782    7.000853   19.561364    ( 0.0000,  0.0000,  0.0000)
 144 O     11.789560    8.897685   19.580036    ( 0.0000,  0.0000,  0.0000)
 145 O      9.188813    4.727811   20.236097    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831675    6.657336   20.436181    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304460    2.931566   17.238474    ( 0.0000,  0.0000,  0.0000)
 148 H     14.003780    2.931266   17.225303    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:47:22  -3.27   +inf  -544.331761    3             
iter:   2  04:48:12  -4.44  -3.10  -544.315947    3             
iter:   3  04:49:01  -4.84  -3.19  -544.312877    3             
iter:   4  04:49:50  -4.51  -3.22  -544.305300    3             
iter:   5  04:50:40  -4.90  -3.36  -544.300570    3             
iter:   6  04:51:29  -5.20  -3.55  -544.298291    3             
iter:   7  04:52:19  -5.44  -3.68  -544.297993    2             
iter:   8  04:53:08  -5.44  -3.81  -544.298359    3             
iter:   9  04:53:57  -5.97  -3.99  -544.297599    2             
iter:  10  04:54:47  -6.35  -4.14  -544.297546    2             
iter:  11  04:55:36  -6.02  -4.17  -544.297498    2             
iter:  12  04:56:26  -6.71  -4.33  -544.297407    2             
iter:  13  04:57:15  -6.91  -4.48  -544.297381    2             
iter:  14  04:58:04  -6.92  -4.57  -544.297405    2             
iter:  15  04:58:54  -7.39  -4.75  -544.297421    2             
iter:  16  04:59:43  -7.28  -4.91  -544.297398    2             
iter:  17  05:00:33  -7.97  -5.10  -544.297394    2             

Converged after 17 iterations.

Dipole moment: (93.729442, -17.999735, 0.990876) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.537041
Potential:     +916.879727
External:        +0.000000
XC:            -256.044579
Entropy (-ST):   -1.013776
Local:          +21.911387
--------------------------
Free energy:   -544.804282
Extrapolated:  -544.297394

Fermi level: -1.90496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02365    0.38309
  0   593     -1.97603    0.33527
  0   594     -1.89104    0.23263
  0   595     -1.87014    0.20691

  1   592     -2.03258    0.39090
  1   593     -2.02569    0.38491
  1   594     -1.98279    0.34265
  1   595     -1.85684    0.19098


No gap

Forces in eV/Ang:
  0 Cu    0.00153   -0.00720    0.03381
  1 Cu   -0.00832    0.00171    0.05363
  2 Cu   -0.00024   -0.00634    0.03805
  3 Cu    0.00174    0.00269    0.03100
  4 Cu   -0.00829   -0.01887   -0.06666
  5 Cu   -0.00303    0.01177    0.05588
  6 Cu   -0.00613   -0.01218   -0.04237
  7 Cu   -0.02124   -0.01087   -0.05929
  8 Cu   -0.00788    0.00186    0.03286
  9 Cu   -0.00076    0.01940   -0.00418
 10 Cu    0.01639    0.01596    0.00898
 11 Cu   -0.00953   -0.00772    0.00483
 12 Cu   -0.00867    0.01691   -0.01344
 13 Cu   -0.01565    0.00176   -0.01374
 14 Cu    0.01483    0.00293    0.00010
 15 Cu   -0.00213   -0.01891   -0.01604
 16 Cu   -0.00027    0.00526    0.04808
 17 Cu    0.00913    0.00016    0.03765
 18 Cu    0.00560    0.00036    0.03519
 19 Cu   -0.01001   -0.00069    0.04058
 20 Cu   -0.01450   -0.03803   -0.00080
 21 Cu   -0.01070    0.01219   -0.04052
 22 Cu   -0.01990    0.02081   -0.05350
 23 Cu    0.00759   -0.01532   -0.01615
 24 Cu    0.01275    0.00470    0.00180
 25 Cu    0.02204   -0.00704    0.00161
 26 Cu   -0.01861   -0.00304   -0.00046
 27 Cu    0.00206   -0.00216   -0.01450
 28 Cu   -0.00957   -0.01065   -0.01459
 29 Cu    0.00316    0.00280   -0.00365
 30 Cu    0.00190   -0.00317    0.05020
 31 Cu    0.00829   -0.00054    0.04442
 32 Cu   -0.00039   -0.00063   -0.09471
 33 Cu    0.00112   -0.01365   -0.08307
 34 Cu    0.00184    0.00325   -0.00263
 35 Cu    0.00808   -0.02211    0.00087
 36 Cu   -0.00677   -0.00058   -0.00912
 37 Cu   -0.00759   -0.00529   -0.03110
 38 Cu   -0.00278    0.00154    0.04124
 39 Cu    0.00218    0.00866    0.05638
 40 Cu   -0.00424   -0.00114   -0.06077
 41 Cu   -0.00595   -0.01013   -0.04103
 42 Cu    0.00202    0.00692   -0.01546
 43 Cu    0.00654   -0.00714   -0.00743
 44 Cu    0.00361   -0.01174   -0.02961
 45 Cu    0.00594    0.00994    0.01031
 46 Cu    0.00704   -0.00038    0.00205
 47 Cu    0.00309    0.01608   -0.01021
 48 H     0.03417   -0.06417    0.00384
 49 H     0.00990    0.04210    0.00972
 50 H    -0.18179   -0.01085    0.03354
 51 H     0.20288   -0.01958   -0.01309
 52 H     0.00806   -0.00992    0.09688
 53 H     0.03105    0.02099   -0.02546
 54 H     0.00584   -0.00055   -0.10284
 55 H    -0.03664   -0.06808    0.00730
 56 H     0.04740   -0.07337    0.06857
 57 H     0.09149   -0.10673   -0.00138
 58 H    -0.01128   -0.04859   -0.09284
 59 H    -0.05669   -0.00703   -0.00682
 60 H    -0.11333    0.00496   -0.00439
 61 H    -0.03236    0.00179    0.10528
 62 H     0.01127    0.03260   -0.03815
 63 H    -0.01244   -0.00715   -0.23963
 64 H    -0.00223    0.01984    0.00075
 65 H    -0.10731    0.14874   -0.07012
 66 O     0.10564   -0.09736   -0.00881
 67 O    -0.23623   -0.00708   -0.10216
 68 O    -0.00506   -0.01551    0.29706
 69 O     0.18826    0.20866   -0.13071
 70 O     0.08279   -0.05741    0.15995
 71 O     0.14830   -0.01290   -0.13751
 72 O     0.01003   -0.04875    0.12090
 73 O     0.12648   -0.17010    0.08672
 74 Cu    0.00309   -0.00511    0.03599
 75 Cu   -0.00826    0.00069    0.05165
 76 Cu   -0.00174   -0.00547    0.03886
 77 Cu    0.00083    0.00240    0.02859
 78 Cu   -0.01819   -0.01782   -0.06771
 79 Cu   -0.00143    0.01547    0.04028
 80 Cu   -0.00332   -0.02371   -0.06007
 81 Cu   -0.01950   -0.00989   -0.06416
 82 Cu   -0.00728    0.00692    0.03637
 83 Cu   -0.00430    0.01611    0.00738
 84 Cu    0.01184    0.01903    0.01470
 85 Cu   -0.01195   -0.00591    0.01661
 86 Cu   -0.00762   -0.00557   -0.01204
 87 Cu    0.00180    0.01242   -0.00983
 88 Cu    0.01388    0.00516   -0.00429
 89 Cu    0.00218   -0.01637   -0.02209
 90 Cu   -0.00080    0.00367    0.04862
 91 Cu    0.00971    0.00119    0.03956
 92 Cu    0.00492    0.00185    0.03594
 93 Cu   -0.00933   -0.00087    0.04452
 94 Cu   -0.01076   -0.03755    0.00414
 95 Cu   -0.00295    0.01662   -0.04973
 96 Cu   -0.02099    0.02158   -0.06175
 97 Cu    0.00580   -0.01914   -0.00970
 98 Cu    0.00411    0.00724   -0.00214
 99 Cu    0.01763   -0.00786   -0.00831
100 Cu   -0.01833   -0.00200   -0.00611
101 Cu    0.00126    0.00234   -0.00034
102 Cu   -0.00473   -0.00561   -0.00918
103 Cu   -0.00332    0.00044    0.00072
104 Cu    0.00057   -0.00245    0.05036
105 Cu    0.00817    0.00038    0.04295
106 Cu    0.00524   -0.00369   -0.08104
107 Cu   -0.00521   -0.00578   -0.07988
108 Cu   -0.00521    0.00822   -0.00229
109 Cu    0.00480   -0.01734    0.00520
110 Cu    0.00257    0.01402   -0.01147
111 Cu   -0.01215    0.00121   -0.02727
112 Cu   -0.00264    0.00223    0.03896
113 Cu    0.00113    0.00594    0.05484
114 Cu   -0.00513   -0.01041   -0.06011
115 Cu   -0.00094   -0.00477   -0.05289
116 Cu    0.00070    0.00563   -0.01781
117 Cu    0.00508   -0.00803    0.00414
118 Cu   -0.00090   -0.00916   -0.02943
119 Cu    0.00676    0.00719    0.00933
120 Cu    0.00535   -0.01008    0.00494
121 Cu    0.00383    0.01032   -0.01364
122 H    -0.10769    0.10044   -0.00362
123 H    -0.00501    0.02380   -0.00699
124 H     0.12164   -0.03364   -0.05195
125 H     0.00432    0.00064    0.01760
126 H    -0.03685    0.00820    0.00565
127 H    -0.00042   -0.05456    0.06501
128 H     0.04957    0.01447    0.01184
129 H     0.04788   -0.00924    0.00738
130 H     0.01428    0.04590    0.05293
131 H     0.01372   -0.01071   -0.02520
132 H    -0.02930   -0.01676    0.01095
133 H     0.20765   -0.01474   -0.02353
134 H     0.01756    0.00417   -0.00723
135 H     0.03946    0.03163   -0.01516
136 H     0.00423   -0.01651   -0.14652
137 H     0.06250    0.01812    0.03275
138 H     0.10088   -0.09036    0.06116
139 O    -0.01240    0.08220   -0.03826
140 O    -0.06323    0.01120    0.04300
141 O    -0.03374   -0.05907    0.18676
142 O    -0.21611    0.01704    0.02958
143 O    -0.10401    0.13942    0.03076
144 O    -0.24195   -0.03203    0.03251
145 O    -0.06214    0.01182   -0.14339
146 O    -0.12074    0.09845   -0.10221
147 H     0.00242   -0.00959    0.00697
148 H     0.00588   -0.00800   -0.00342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144671    1.478807   14.200064    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439552    3.691110   14.184548    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736096    1.478183   14.205658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009315    3.695870   14.190239    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282513    4.439329   16.345045    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991192    2.196132   16.337670    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695630    4.440908   16.272435    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430813    2.201749   16.298707    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.719786    5.930757   14.197244    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.008581    8.148201   14.192175    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.283885    5.909633   14.210920    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577716    8.154696   14.180306    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573826    6.653612   16.265973    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284511    8.852617   16.293999    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.995897    6.651423   16.314296    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294026    1.467581   14.188676    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577925    3.704329   14.188506    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167183    4.444308   16.262795    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585325    2.198909   16.315631    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.152892    5.929358   14.186547    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437253    8.147287   14.186187    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716442    8.878170   16.277423    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.426869    6.664171   16.309330    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141338    8.877330   16.277763    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357855    1.776727   19.759425    ( 0.0000,  0.0000,  0.0000)
  49 H      7.530121    2.641046   18.604661    ( 0.0000,  0.0000,  0.0000)
  50 H      6.144377    2.367987   20.136410    ( 0.0000,  0.0000,  0.0000)
  51 H      3.064516    4.548095   19.694384    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202673    4.517926   18.578990    ( 0.0000,  0.0000,  0.0000)
  53 H      0.818643    4.006654   19.688285    ( 0.0000,  0.0000,  0.0000)
  54 H      1.435374    4.895802   18.539245    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723028    1.429449   20.037929    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646251    3.171381   20.038809    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377416    6.179855   19.664860    ( 0.0000,  0.0000,  0.0000)
  58 H      7.566807    6.881089   18.571724    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797855    6.831472   19.996554    ( 0.0000,  0.0000,  0.0000)
  60 H      3.064884    9.040167   19.670390    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215711    8.893178   18.582478    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805759    8.457714   19.706881    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366438    9.361620   18.550395    ( 0.0000,  0.0000,  0.0000)
  64 H      4.888119    5.943382   20.282385    ( 0.0000,  0.0000,  0.0000)
  65 H      4.827917    7.521469   20.291074    ( 0.0000,  0.0000,  0.0000)
  66 O      7.671880    2.584541   19.606676    ( 0.0000,  0.0000,  0.0000)
  67 O      4.077672    4.451639   19.582085    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345896    0.394935   19.560760    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148101    2.306519   20.432948    ( 0.0000,  0.0000,  0.0000)
  70 O      7.746560    6.890290   19.562055    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074729    8.972342   19.582323    ( 0.0000,  0.0000,  0.0000)
  72 O      1.379786    4.849672   19.551125    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359557    6.748405   20.639406    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855175    1.480224   14.196841    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148651    3.692278   14.185362    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447713    1.477584   14.203961    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724336    3.694032   14.183284    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995707    4.441278   16.340445    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696939    2.192798   16.334533    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411900    4.441337   16.251918    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.140198    2.201939   16.299102    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.435676    5.933672   14.192419    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722877    8.149398   14.192785    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.999212    5.909990   14.213845    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289497    8.152628   14.185371    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287498    6.651591   16.284390    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997149    8.848480   16.304013    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.710198    6.654181   16.314971    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006443    1.463812   14.190307    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.289657    3.701092   14.183520    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878218    4.443215   16.277478    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295477    2.196716   16.317251    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.865862    5.926994   14.188228    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150728    8.149303   14.181141    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427501    8.878865   16.278465    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142150    6.670429   16.296115    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852795    8.880046   16.269168    ( 0.0000,  0.0000,  0.0000)
 122 H      8.219433    1.719655   19.704920    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027005    2.607992   18.649574    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625718    2.515297   20.224447    ( 0.0000,  0.0000,  0.0000)
 125 H     10.242491    4.633576   19.837922    ( 0.0000,  0.0000,  0.0000)
 126 H     11.640638    4.477322   18.530824    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635524    3.909417   19.931111    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309800    1.604376   20.111240    ( 0.0000,  0.0000,  0.0000)
 129 H     12.024188    3.558071   19.918343    ( 0.0000,  0.0000,  0.0000)
 130 H      8.676293    5.566493   19.879831    ( 0.0000,  0.0000,  0.0000)
 131 H     15.076542    7.064523   18.553012    ( 0.0000,  0.0000,  0.0000)
 132 H     13.832661    6.735585   20.067353    ( 0.0000,  0.0000,  0.0000)
 133 H     10.764769    8.959980   19.661113    ( 0.0000,  0.0000,  0.0000)
 134 H     11.928781    8.895159   18.576847    ( 0.0000,  0.0000,  0.0000)
 135 H      8.559466    8.370188   19.666380    ( 0.0000,  0.0000,  0.0000)
 136 H      9.135367    9.298446   18.525937    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357245    5.819838   20.030166    ( 0.0000,  0.0000,  0.0000)
 138 H     12.338966    7.527526   20.087713    ( 0.0000,  0.0000,  0.0000)
 139 O     15.215608    2.614618   19.639868    ( 0.0000,  0.0000,  0.0000)
 140 O     11.553512    4.504164   19.538473    ( 0.0000,  0.0000,  0.0000)
 141 O      9.106157    0.323616   19.537618    ( 0.0000,  0.0000,  0.0000)
 142 O     12.636709    2.495471   20.450285    ( 0.0000,  0.0000,  0.0000)
 143 O     15.197263    7.002066   19.561657    ( 0.0000,  0.0000,  0.0000)
 144 O     11.785054    8.898343   19.579827    ( 0.0000,  0.0000,  0.0000)
 145 O      9.189789    4.726497   20.213639    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831011    6.658410   20.433800    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307862    2.928537   17.240465    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006558    2.927968   17.227505    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:01:58  -3.82   +inf  -544.312172    2             
iter:   2  05:02:47  -5.03  -3.39  -544.308176    3             
iter:   3  05:03:37  -5.47  -3.50  -544.306475    2             
iter:   4  05:04:26  -5.10  -3.55  -544.305828    2             
iter:   5  05:05:16  -5.47  -3.58  -544.303642    3             
iter:   6  05:06:05  -5.90  -3.80  -544.303436    3             
iter:   7  05:06:54  -6.22  -3.96  -544.303359    2             
iter:   8  05:07:44  -6.14  -4.09  -544.303203    2             
iter:   9  05:08:33  -6.95  -4.30  -544.303144    2             
iter:  10  05:09:22  -7.01  -4.42  -544.303110    2             
iter:  11  05:10:12  -6.96  -4.50  -544.303162    2             
iter:  12  05:11:01  -7.46  -4.60  -544.303140    2             

Converged after 12 iterations.

Dipole moment: (93.886416, -17.755675, 0.991738) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.212085
Potential:     +916.643562
External:        +0.000000
XC:            -256.132599
Entropy (-ST):   -1.013711
Local:          +21.904838
--------------------------
Free energy:   -544.809996
Extrapolated:  -544.303140

Fermi level: -1.90431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02271    0.38283
  0   593     -1.97593    0.33588
  0   594     -1.89007    0.23222
  0   595     -1.86934    0.20672

  1   592     -2.03226    0.39117
  1   593     -2.02477    0.38467
  1   594     -1.98224    0.34276
  1   595     -1.85589    0.19062


No gap

Forces in eV/Ang:
  0 Cu    0.00164   -0.00696    0.03498
  1 Cu   -0.00857    0.00224    0.05543
  2 Cu   -0.00020   -0.00586    0.03926
  3 Cu    0.00170    0.00307    0.03308
  4 Cu   -0.01044   -0.01717   -0.06473
  5 Cu   -0.00263    0.01581    0.05549
  6 Cu   -0.00703   -0.00961   -0.04175
  7 Cu   -0.02170   -0.00983   -0.06125
  8 Cu   -0.00341    0.00206    0.02544
  9 Cu   -0.00093    0.00403   -0.01380
 10 Cu    0.00233    0.00842    0.00638
 11 Cu   -0.00267   -0.00268   -0.00305
 12 Cu   -0.00782    0.00201   -0.00190
 13 Cu   -0.00476    0.00660    0.00266
 14 Cu    0.01389    0.00648   -0.00176
 15 Cu   -0.00763   -0.02244   -0.00837
 16 Cu   -0.00062    0.00524    0.04980
 17 Cu    0.00851   -0.00032    0.03831
 18 Cu    0.00591    0.00004    0.03680
 19 Cu   -0.00981   -0.00119    0.04151
 20 Cu   -0.01623   -0.03908   -0.00295
 21 Cu   -0.00996    0.01012   -0.04158
 22 Cu   -0.02116    0.01792   -0.05413
 23 Cu    0.01432   -0.00949   -0.00840
 24 Cu    0.00642   -0.00243   -0.00011
 25 Cu    0.01726   -0.00681    0.00117
 26 Cu   -0.00812   -0.00571    0.00077
 27 Cu    0.00351   -0.00609   -0.01356
 28 Cu   -0.00835   -0.00560   -0.01313
 29 Cu    0.00217   -0.00151   -0.00311
 30 Cu    0.00166   -0.00316    0.05104
 31 Cu    0.00828   -0.00006    0.04592
 32 Cu    0.00169    0.00188   -0.09493
 33 Cu    0.00170   -0.01338   -0.07912
 34 Cu    0.00149    0.00076   -0.00703
 35 Cu    0.00531   -0.01280   -0.00814
 36 Cu   -0.01347    0.00250   -0.00425
 37 Cu   -0.01293   -0.00146   -0.01309
 38 Cu   -0.00296    0.00091    0.04294
 39 Cu    0.00246    0.00832    0.05733
 40 Cu   -0.00771   -0.00158   -0.06441
 41 Cu   -0.00276   -0.01036   -0.04563
 42 Cu    0.00043    0.00540   -0.01827
 43 Cu    0.00542   -0.00570   -0.00236
 44 Cu    0.00403   -0.00240   -0.00616
 45 Cu   -0.00811    0.00924    0.00256
 46 Cu    0.00695    0.00624    0.00328
 47 Cu    0.01087    0.01315   -0.00313
 48 H    -0.02250    0.01927   -0.00933
 49 H     0.01273    0.02958    0.02101
 50 H    -0.06147   -0.00354   -0.01353
 51 H     0.11450   -0.01122   -0.01645
 52 H     0.00667   -0.00599    0.02290
 53 H     0.02328    0.01937   -0.01395
 54 H     0.00654    0.00176   -0.03272
 55 H    -0.02860   -0.05378   -0.00446
 56 H     0.01936   -0.01842    0.02565
 57 H     0.05209   -0.05643   -0.00099
 58 H     0.00285   -0.03656   -0.02743
 59 H    -0.02583   -0.00598   -0.00684
 60 H    -0.04394    0.00131   -0.00769
 61 H    -0.01738   -0.00065    0.04453
 62 H     0.00435    0.02186   -0.01712
 63 H    -0.00871   -0.00675   -0.06008
 64 H    -0.01403   -0.00849   -0.00966
 65 H    -0.03156    0.04420   -0.02349
 66 O     0.08962    0.00311   -0.03191
 67 O    -0.12945   -0.01242   -0.01178
 68 O     0.00083   -0.00090    0.07109
 69 O     0.07937    0.09959   -0.02288
 70 O     0.03085   -0.06150    0.07546
 71 O     0.05865    0.00257   -0.05324
 72 O     0.01262   -0.04426    0.03211
 73 O     0.04962   -0.02683    0.03945
 74 Cu    0.00338   -0.00481    0.03675
 75 Cu   -0.00831    0.00128    0.05328
 76 Cu   -0.00160   -0.00497    0.03948
 77 Cu    0.00112    0.00275    0.03014
 78 Cu   -0.01933   -0.01568   -0.06458
 79 Cu   -0.00069    0.01958    0.03995
 80 Cu   -0.00434   -0.02106   -0.05847
 81 Cu   -0.01928   -0.00937   -0.06620
 82 Cu   -0.00416    0.00427    0.02215
 83 Cu   -0.00350    0.00185   -0.00745
 84 Cu   -0.00208    0.01211    0.00944
 85 Cu   -0.00490   -0.00060    0.00471
 86 Cu   -0.00214   -0.00892   -0.00662
 87 Cu    0.00715    0.01394    0.00083
 88 Cu    0.01310    0.00761   -0.00612
 89 Cu   -0.00125   -0.01787   -0.01369
 90 Cu   -0.00110    0.00326    0.05045
 91 Cu    0.00930    0.00060    0.04072
 92 Cu    0.00547    0.00159    0.03725
 93 Cu   -0.00926   -0.00135    0.04540
 94 Cu   -0.01222   -0.03899    0.00270
 95 Cu   -0.00187    0.01385   -0.04931
 96 Cu   -0.02252    0.01857   -0.06131
 97 Cu    0.01258   -0.01285   -0.00616
 98 Cu    0.00149    0.00022   -0.00343
 99 Cu    0.01623   -0.00720   -0.00479
100 Cu   -0.00675   -0.00472   -0.00120
101 Cu    0.00335   -0.00208   -0.00131
102 Cu   -0.00121   -0.00532   -0.00942
103 Cu    0.00291   -0.00360    0.00004
104 Cu    0.00024   -0.00230    0.05103
105 Cu    0.00820    0.00096    0.04483
106 Cu    0.00666   -0.00159   -0.08086
107 Cu   -0.00337   -0.00555   -0.07641
108 Cu   -0.00143    0.00428   -0.00492
109 Cu    0.00616   -0.00971   -0.00075
110 Cu   -0.00512    0.01191   -0.01087
111 Cu   -0.00648   -0.00005   -0.01575
112 Cu   -0.00275    0.00188    0.04011
113 Cu    0.00164    0.00567    0.05539
114 Cu   -0.00816   -0.01058   -0.06462
115 Cu    0.00292   -0.00569   -0.05744
116 Cu   -0.00000    0.00410   -0.02010
117 Cu    0.00394   -0.00691    0.00476
118 Cu   -0.00096    0.00089   -0.00895
119 Cu   -0.00364    0.00772    0.00040
120 Cu    0.00697   -0.00327    0.00322
121 Cu    0.00868    0.00884   -0.01046
122 H    -0.06550    0.03042    0.00291
123 H    -0.00138    0.02326    0.00936
124 H     0.02176   -0.01936   -0.02765
125 H     0.00147   -0.00336    0.01540
126 H    -0.03530    0.00726   -0.00108
127 H    -0.01338   -0.05193    0.05726
128 H     0.01644   -0.00338    0.00055
129 H     0.01738   -0.00078   -0.00577
130 H    -0.01384    0.06316    0.04449
131 H     0.01024   -0.00718   -0.00363
132 H     0.00248   -0.00737   -0.00595
133 H     0.07344   -0.00624   -0.01591
134 H     0.01053    0.00391   -0.00988
135 H     0.01693    0.00783   -0.00260
136 H     0.00426   -0.02005   -0.04479
137 H     0.03996    0.01277    0.01549
138 H     0.05299   -0.02824    0.02417
139 O     0.03454   -0.02253   -0.03936
140 O    -0.00130   -0.00252    0.07277
141 O     0.00140   -0.03143    0.06082
142 O    -0.04717    0.01658    0.02188
143 O    -0.05076    0.07460    0.00636
144 O    -0.07251   -0.03045    0.03489
145 O     0.00163   -0.01498    0.02496
146 O    -0.08653    0.01514   -0.02486
147 H    -0.00301   -0.00174   -0.01074
148 H     0.00122   -0.00096   -0.01205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143731    1.479126   14.202080    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440841    3.686776   14.181752    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733912    1.476348   14.206720    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010701    3.695643   14.188510    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280943    4.438802   16.347876    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990095    2.196447   16.341310    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696073    4.441150   16.271992    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427547    2.198336   16.301370    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722475    5.930474   14.199602    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009064    8.146055   14.192882    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.284529    5.909731   14.212346    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579489    8.152556   14.181968    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574597    6.651271   16.266464    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284026    8.852351   16.294571    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.996923    6.650229   16.316517    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293848    1.466144   14.189234    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577699    3.704947   14.187118    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164915    4.444062   16.262297    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580788    2.199971   16.323096    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155015    5.927955   14.187522    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437944    8.148044   14.191661    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714176    8.878548   16.276981    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428067    6.664989   16.311765    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142491    8.878135   16.279896    ( 0.0000,  0.0000,  0.0000)
  48 H      0.358078    1.777023   19.761273    ( 0.0000,  0.0000,  0.0000)
  49 H      7.574282    2.646760   18.599733    ( 0.0000,  0.0000,  0.0000)
  50 H      6.150599    2.368487   20.123985    ( 0.0000,  0.0000,  0.0000)
  51 H      3.071265    4.541496   19.691752    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207585    4.514588   18.581987    ( 0.0000,  0.0000,  0.0000)
  53 H      0.825566    4.006664   19.688869    ( 0.0000,  0.0000,  0.0000)
  54 H      1.444553    4.893837   18.538263    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727776    1.429824   20.032971    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652638    3.179315   20.034079    ( 0.0000,  0.0000,  0.0000)
  57 H      0.385032    6.176263   19.665609    ( 0.0000,  0.0000,  0.0000)
  58 H      7.570487    6.863643   18.570142    ( 0.0000,  0.0000,  0.0000)
  59 H      6.795695    6.823217   19.995910    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065305    9.045184   19.670845    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217875    8.897676   18.586063    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809529    8.459606   19.706189    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367297    9.365249   18.549701    ( 0.0000,  0.0000,  0.0000)
  64 H      4.885328    5.943582   20.281034    ( 0.0000,  0.0000,  0.0000)
  65 H      4.829442    7.524443   20.288206    ( 0.0000,  0.0000,  0.0000)
  66 O      7.700121    2.593057   19.606513    ( 0.0000,  0.0000,  0.0000)
  67 O      4.077338    4.449315   19.581933    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346885    0.394138   19.563183    ( 0.0000,  0.0000,  0.0000)
  69 O      5.159631    2.312091   20.434212    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748946    6.866043   19.566999    ( 0.0000,  0.0000,  0.0000)
  71 O      4.081320    8.976604   19.581043    ( 0.0000,  0.0000,  0.0000)
  72 O      1.390945    4.843007   19.552237    ( 0.0000,  0.0000,  0.0000)
  73 O      5.362164    6.750184   20.640685    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852749    1.480061   14.198047    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148539    3.687671   14.182571    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444134    1.476510   14.205240    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725116    3.694097   14.180753    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995009    4.441307   16.337698    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695552    2.193588   16.335734    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.410829    4.441205   16.249501    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136061    2.199172   16.303182    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437339    5.933370   14.193966    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723195    8.148038   14.192621    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.000452    5.910250   14.213769    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292303    8.151212   14.186358    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.288492    6.649855   16.282810    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997169    8.847632   16.302467    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711066    6.652943   16.314801    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006867    1.462767   14.190522    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291010    3.701672   14.182173    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875596    4.442315   16.278737    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293447    2.197091   16.320868    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.866910    5.924988   14.190440    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149743    8.150513   14.186311    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.424664    8.879258   16.277281    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142307    6.670323   16.299115    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852248    8.880967   16.272151    ( 0.0000,  0.0000,  0.0000)
 122 H      8.236171    1.720642   19.710319    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028780    2.607231   18.653214    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628698    2.515803   20.225643    ( 0.0000,  0.0000,  0.0000)
 125 H     10.215325    4.646100   19.874571    ( 0.0000,  0.0000,  0.0000)
 126 H     11.631055    4.484839   18.535192    ( 0.0000,  0.0000,  0.0000)
 127 H      8.639042    3.905851   19.975234    ( 0.0000,  0.0000,  0.0000)
 128 H     12.314114    1.605794   20.115147    ( 0.0000,  0.0000,  0.0000)
 129 H     12.016322    3.578118   19.912584    ( 0.0000,  0.0000,  0.0000)
 130 H      8.666064    5.570533   19.921978    ( 0.0000,  0.0000,  0.0000)
 131 H     15.079428    7.062046   18.552746    ( 0.0000,  0.0000,  0.0000)
 132 H     13.834890    6.733935   20.068847    ( 0.0000,  0.0000,  0.0000)
 133 H     10.774803    8.952300   19.658943    ( 0.0000,  0.0000,  0.0000)
 134 H     11.936200    8.893425   18.577340    ( 0.0000,  0.0000,  0.0000)
 135 H      8.564438    8.357704   19.667829    ( 0.0000,  0.0000,  0.0000)
 136 H      9.142274    9.279555   18.522171    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359249    5.820177   20.027148    ( 0.0000,  0.0000,  0.0000)
 138 H     12.344618    7.530870   20.086448    ( 0.0000,  0.0000,  0.0000)
 139 O     15.216535    2.617796   19.636396    ( 0.0000,  0.0000,  0.0000)
 140 O     11.558838    4.515118   19.545485    ( 0.0000,  0.0000,  0.0000)
 141 O      9.116036    0.303096   19.540588    ( 0.0000,  0.0000,  0.0000)
 142 O     12.632483    2.492756   20.457383    ( 0.0000,  0.0000,  0.0000)
 143 O     15.198813    7.005878   19.563822    ( 0.0000,  0.0000,  0.0000)
 144 O     11.786014    8.893288   19.581851    ( 0.0000,  0.0000,  0.0000)
 145 O      9.183937    4.730377   20.267808    ( 0.0000,  0.0000,  0.0000)
 146 O     12.823279    6.660164   20.438654    ( 0.0000,  0.0000,  0.0000)
 147 H      6.298364    2.936037   17.236315    ( 0.0000,  0.0000,  0.0000)
 148 H     13.999023    2.936215   17.221884    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:12:26  -3.03   +inf  -544.325271    3             
iter:   2  05:13:16  -4.33  -3.07  -544.317489    2             
iter:   3  05:14:05  -4.79  -3.15  -544.314170    3             
iter:   4  05:14:55  -4.10  -3.14  -544.303663    3             
iter:   5  05:15:44  -5.18  -3.30  -544.297165    3             
iter:   6  05:16:34  -5.08  -3.49  -544.294756    2             
iter:   7  05:17:23  -5.14  -3.66  -544.295012    3             
iter:   8  05:18:13  -5.82  -3.78  -544.294178    3             
iter:   9  05:19:02  -5.76  -3.93  -544.293809    2             
iter:  10  05:19:52  -6.10  -4.12  -544.293898    3             
iter:  11  05:20:41  -6.80  -4.27  -544.293876    2             
iter:  12  05:21:31  -6.27  -4.33  -544.293817    2             
iter:  13  05:22:20  -7.26  -4.42  -544.293828    2             
iter:  14  05:23:10  -7.14  -4.57  -544.293781    2             
iter:  15  05:23:59  -7.24  -4.74  -544.293781    2             
iter:  16  05:24:48  -7.67  -4.89  -544.293770    2             

Converged after 16 iterations.

Dipole moment: (93.772504, -18.309034, 0.971881) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1227.865565
Potential:     +917.810150
External:        +0.000000
XC:            -255.648724
Entropy (-ST):   -1.013830
Local:          +21.917285
--------------------------
Free energy:   -544.800686
Extrapolated:  -544.293770

Fermi level: -1.91264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03147    0.38321
  0   593     -1.98352    0.33506
  0   594     -1.89890    0.23284
  0   595     -1.87806    0.20719

  1   592     -2.04028    0.39092
  1   593     -2.03342    0.38495
  1   594     -1.99011    0.34226
  1   595     -1.86468    0.19117


No gap

Forces in eV/Ang:
  0 Cu    0.00136   -0.00709    0.03461
  1 Cu   -0.00834    0.00200    0.05405
  2 Cu   -0.00054   -0.00621    0.03884
  3 Cu    0.00169    0.00277    0.03208
  4 Cu   -0.00697   -0.02135   -0.06921
  5 Cu   -0.00470    0.01156    0.06215
  6 Cu   -0.00603   -0.01363   -0.04404
  7 Cu   -0.02242   -0.01091   -0.05618
  8 Cu   -0.00779   -0.00261    0.01581
  9 Cu    0.00018    0.02836    0.01236
 10 Cu    0.02340    0.01750    0.00431
 11 Cu   -0.01014   -0.01065    0.01013
 12 Cu   -0.00381    0.02472   -0.02266
 13 Cu   -0.02559   -0.00406   -0.02519
 14 Cu   -0.00176   -0.00459   -0.00300
 15 Cu    0.00361    0.00277   -0.01396
 16 Cu   -0.00013    0.00538    0.04881
 17 Cu    0.00938   -0.00003    0.03822
 18 Cu    0.00573    0.00025    0.03586
 19 Cu   -0.00982   -0.00098    0.04096
 20 Cu   -0.01422   -0.03828    0.00064
 21 Cu   -0.00988    0.01316   -0.04031
 22 Cu   -0.01924    0.02174   -0.05290
 23 Cu   -0.00210   -0.01474   -0.01992
 24 Cu    0.00879    0.00928   -0.00049
 25 Cu    0.01928   -0.01089   -0.00325
 26 Cu   -0.01775    0.00214   -0.00462
 27 Cu    0.00050    0.00783   -0.00214
 28 Cu   -0.00698   -0.00833   -0.01478
 29 Cu    0.00268    0.00778   -0.00450
 30 Cu    0.00223   -0.00318    0.05080
 31 Cu    0.00846   -0.00042    0.04512
 32 Cu    0.00078   -0.00144   -0.09112
 33 Cu    0.00059   -0.01694   -0.08424
 34 Cu   -0.00236    0.00441    0.00132
 35 Cu    0.00537   -0.02343    0.01019
 36 Cu    0.00720   -0.00365   -0.00520
 37 Cu    0.00577   -0.00911   -0.04354
 38 Cu   -0.00307    0.00137    0.04153
 39 Cu    0.00212    0.00866    0.05665
 40 Cu   -0.00199   -0.00113   -0.05708
 41 Cu   -0.00686   -0.01006   -0.03624
 42 Cu    0.00378    0.00747   -0.01397
 43 Cu    0.01196   -0.00376   -0.00992
 44 Cu    0.00132   -0.01679   -0.04383
 45 Cu    0.01617    0.00632    0.01193
 46 Cu    0.00167   -0.00654    0.00049
 47 Cu   -0.00955    0.00727    0.00157
 48 H    -0.07816    0.09899   -0.02444
 49 H     0.02538    0.05375    0.09615
 50 H    -0.07965    0.02240    0.02306
 51 H    -0.14974    0.00836    0.01940
 52 H     0.01186    0.00540   -0.07409
 53 H    -0.03236   -0.06790   -0.01172
 54 H     0.00026   -0.01444    0.03632
 55 H     0.05525    0.10658    0.09122
 56 H     0.07177   -0.09083    0.08625
 57 H    -0.11650    0.17003   -0.00874
 58 H     0.06368   -0.06733    0.17383
 59 H    -0.00912   -0.02671    0.00690
 60 H     0.14355   -0.01050   -0.01622
 61 H     0.02356   -0.01401   -0.15226
 62 H    -0.08140   -0.10923    0.01084
 63 H    -0.01159   -0.01704    0.04475
 64 H     0.08484    0.13231    0.06571
 65 H     0.03707   -0.02641    0.02236
 66 O    -0.03396   -0.09597   -0.10330
 67 O     0.16638   -0.03738    0.03910
 68 O     0.10776    0.16234   -0.05904
 69 O    -0.06908   -0.02404   -0.22419
 70 O    -0.03811   -0.05439   -0.13056
 71 O    -0.19429    0.04852    0.15935
 72 O     0.04274    0.12825   -0.05098
 73 O    -0.13290   -0.10742   -0.08685
 74 Cu    0.00304   -0.00488    0.03653
 75 Cu   -0.00843    0.00093    0.05177
 76 Cu   -0.00144   -0.00562    0.03967
 77 Cu    0.00129    0.00245    0.02930
 78 Cu   -0.01750   -0.02003   -0.07060
 79 Cu   -0.00249    0.01513    0.04543
 80 Cu   -0.00277   -0.02459   -0.06181
 81 Cu   -0.02126   -0.00875   -0.06124
 82 Cu   -0.00798    0.00399    0.02798
 83 Cu   -0.00343    0.02540    0.02043
 84 Cu    0.02104    0.01780    0.00897
 85 Cu   -0.01166   -0.00908    0.01763
 86 Cu   -0.00534    0.00379   -0.01364
 87 Cu   -0.00796    0.00396   -0.01731
 88 Cu    0.00367   -0.00283   -0.00016
 89 Cu    0.00267    0.00199   -0.02256
 90 Cu   -0.00118    0.00350    0.04884
 91 Cu    0.00929    0.00109    0.03956
 92 Cu    0.00521    0.00170    0.03634
 93 Cu   -0.00941   -0.00115    0.04444
 94 Cu   -0.01047   -0.03693    0.00382
 95 Cu   -0.00305    0.01738   -0.05174
 96 Cu   -0.01998    0.02142   -0.06292
 97 Cu   -0.00263   -0.01418   -0.01313
 98 Cu    0.00058    0.01011   -0.00226
 99 Cu    0.01449   -0.00820   -0.00931
100 Cu   -0.01831    0.00164   -0.00882
101 Cu    0.00251    0.00838    0.00689
102 Cu   -0.00417   -0.00211   -0.00707
103 Cu   -0.00315    0.00461   -0.00097
104 Cu    0.00045   -0.00225    0.05062
105 Cu    0.00777    0.00051    0.04370
106 Cu    0.00694   -0.00314   -0.07778
107 Cu   -0.00592   -0.00858   -0.08161
108 Cu   -0.01062    0.00764   -0.00234
109 Cu    0.00090   -0.01826    0.00574
110 Cu    0.00913    0.00288   -0.01195
111 Cu   -0.00874   -0.00241   -0.03247
112 Cu   -0.00243    0.00241    0.03939
113 Cu    0.00115    0.00589    0.05496
114 Cu   -0.00369   -0.01164   -0.05530
115 Cu   -0.00284   -0.00461   -0.04851
116 Cu    0.00109    0.00631   -0.01580
117 Cu    0.01165   -0.00389   -0.00434
118 Cu    0.00086   -0.01657   -0.04010
119 Cu    0.01736    0.00445    0.01638
120 Cu    0.00400   -0.00900   -0.00037
121 Cu   -0.00657    0.00500   -0.00521
122 H    -0.06599    0.06479    0.00514
123 H    -0.04856    0.02541   -0.23346
124 H    -0.29175   -0.02502    0.05887
125 H    -0.02523    0.00362    0.05438
126 H    -0.03743    0.01451    0.07450
127 H    -0.01128   -0.01924    0.04913
128 H    -0.04924   -0.13369   -0.03527
129 H     0.05329   -0.07008    0.04232
130 H    -0.01597    0.01355    0.03584
131 H     0.00284    0.00672    0.05466
132 H    -0.19467    0.00344    0.09863
133 H    -0.21717   -0.00513    0.02055
134 H    -0.01273    0.00456    0.09552
135 H    -0.01663   -0.07641    0.02272
136 H    -0.00153   -0.03563    0.17770
137 H    -0.02631    0.01182    0.02476
138 H    -0.04184    0.00312    0.01093
139 O     0.12147   -0.11313    0.23206
140 O    -0.11267    0.06884   -0.10216
141 O    -0.01515    0.09122   -0.18413
142 O     0.36690    0.14947   -0.04184
143 O     0.10720   -0.23595   -0.03805
144 O     0.26803   -0.01789   -0.14151
145 O     0.00532    0.00164   -0.25658
146 O     0.33391   -0.00888   -0.12427
147 H     0.01091   -0.01801    0.02705
148 H     0.01287   -0.01627    0.00759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144364    1.478911   14.200721    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439972    3.689699   14.183637    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735385    1.477585   14.206004    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009766    3.695796   14.189676    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282002    4.439157   16.345967    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990835    2.196234   16.338856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695774    4.440987   16.272291    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429749    2.200637   16.299574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.720662    5.930665   14.198012    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.008739    8.147502   14.192405    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.284094    5.909665   14.211385    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578294    8.153999   14.180847    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.574077    6.652849   16.266133    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284353    8.852530   16.294185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.996231    6.651034   16.315019    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293968    1.467113   14.188857    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577851    3.704530   14.188054    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166445    4.444228   16.262633    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583847    2.199255   16.318063    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.153583    5.928901   14.186865    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437478    8.147534   14.187970    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715704    8.878293   16.277279    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.427259    6.664437   16.310123    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141714    8.877592   16.278458    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357927    1.776824   19.760027    ( 0.0000,  0.0000,  0.0000)
  49 H      7.544506    2.642907   18.603056    ( 0.0000,  0.0000,  0.0000)
  50 H      6.146404    2.368149   20.132362    ( 0.0000,  0.0000,  0.0000)
  51 H      3.066714    4.545945   19.693527    ( 0.0000,  0.0000,  0.0000)
  52 H      4.204273    4.516839   18.579967    ( 0.0000,  0.0000,  0.0000)
  53 H      0.820898    4.006658   19.688475    ( 0.0000,  0.0000,  0.0000)
  54 H      1.438364    4.895162   18.538925    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724575    1.429571   20.036314    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648331    3.173966   20.037269    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379897    6.178685   19.665104    ( 0.0000,  0.0000,  0.0000)
  58 H      7.568006    6.875406   18.571209    ( 0.0000,  0.0000,  0.0000)
  59 H      6.797151    6.828783   19.996345    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065021    9.041801   19.670538    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216416    8.894643   18.583645    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806987    8.458331   19.706656    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366718    9.362802   18.550169    ( 0.0000,  0.0000,  0.0000)
  64 H      4.887210    5.943447   20.281945    ( 0.0000,  0.0000,  0.0000)
  65 H      4.828414    7.522438   20.290140    ( 0.0000,  0.0000,  0.0000)
  66 O      7.681079    2.587315   19.606623    ( 0.0000,  0.0000,  0.0000)
  67 O      4.077563    4.450882   19.582035    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346218    0.394676   19.561549    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151857    2.308334   20.433360    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747337    6.882392   19.563665    ( 0.0000,  0.0000,  0.0000)
  71 O      4.076876    8.973730   19.581906    ( 0.0000,  0.0000,  0.0000)
  72 O      1.383421    4.847501   19.551487    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360407    6.748984   20.639822    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854385    1.480171   14.197234    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148614    3.690777   14.184453    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446547    1.477234   14.204378    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724590    3.694053   14.182460    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995480    4.441288   16.339550    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696487    2.193055   16.334924    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411551    4.441294   16.251131    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138850    2.201038   16.300431    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.436217    5.933573   14.192923    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722981    8.148955   14.192731    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.999616    5.910075   14.213820    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290411    8.152166   14.185692    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.287822    6.651025   16.283875    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997156    8.848204   16.303509    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.710481    6.653778   16.314916    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006581    1.463472   14.190377    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290098    3.701281   14.183082    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877364    4.442922   16.277888    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294816    2.196838   16.318429    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.866203    5.926341   14.188948    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150407    8.149697   14.182825    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426577    8.878993   16.278080    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142201    6.670395   16.297092    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852617    8.880346   16.270139    ( 0.0000,  0.0000,  0.0000)
 122 H      8.224885    1.719976   19.706679    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027583    2.607744   18.650760    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626689    2.515462   20.224836    ( 0.0000,  0.0000,  0.0000)
 125 H     10.233642    4.637656   19.849860    ( 0.0000,  0.0000,  0.0000)
 126 H     11.637517    4.479770   18.532247    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636670    3.908255   19.945483    ( 0.0000,  0.0000,  0.0000)
 128 H     12.311205    1.604838   20.112513    ( 0.0000,  0.0000,  0.0000)
 129 H     12.021626    3.564601   19.916467    ( 0.0000,  0.0000,  0.0000)
 130 H      8.672961    5.567809   19.893560    ( 0.0000,  0.0000,  0.0000)
 131 H     15.077482    7.063716   18.552925    ( 0.0000,  0.0000,  0.0000)
 132 H     13.833387    6.735048   20.067840    ( 0.0000,  0.0000,  0.0000)
 133 H     10.768037    8.957478   19.660406    ( 0.0000,  0.0000,  0.0000)
 134 H     11.931197    8.894594   18.577008    ( 0.0000,  0.0000,  0.0000)
 135 H      8.561085    8.366121   19.666852    ( 0.0000,  0.0000,  0.0000)
 136 H      9.137617    9.292293   18.524711    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357898    5.819948   20.029183    ( 0.0000,  0.0000,  0.0000)
 138 H     12.340807    7.528615   20.087301    ( 0.0000,  0.0000,  0.0000)
 139 O     15.215910    2.615653   19.638737    ( 0.0000,  0.0000,  0.0000)
 140 O     11.555247    4.507732   19.540757    ( 0.0000,  0.0000,  0.0000)
 141 O      9.109375    0.316932   19.538585    ( 0.0000,  0.0000,  0.0000)
 142 O     12.635333    2.494587   20.452597    ( 0.0000,  0.0000,  0.0000)
 143 O     15.197768    7.003308   19.562362    ( 0.0000,  0.0000,  0.0000)
 144 O     11.785367    8.896697   19.580486    ( 0.0000,  0.0000,  0.0000)
 145 O      9.187883    4.727761   20.231284    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828492    6.658981   20.435381    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304768    2.930980   17.239113    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004103    2.930654   17.225674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:26:14  -3.39   +inf  -544.327442    3             
iter:   2  05:27:03  -4.53  -3.17  -544.320793    3             
iter:   3  05:27:53  -5.20  -3.25  -544.316808    3             
iter:   4  05:28:42  -4.49  -3.33  -544.309431    3             
iter:   5  05:29:32  -5.34  -3.48  -544.307659    3             
iter:   6  05:30:21  -5.42  -3.60  -544.306730    3             
iter:   7  05:31:10  -5.56  -3.82  -544.307001    3             
iter:   8  05:32:00  -6.04  -3.92  -544.306479    2             
iter:   9  05:32:49  -6.49  -4.11  -544.306439    2             
iter:  10  05:33:39  -6.27  -4.14  -544.306294    2             
iter:  11  05:34:28  -7.01  -4.36  -544.306288    2             
iter:  12  05:35:18  -6.43  -4.44  -544.306340    2             
iter:  13  05:36:07  -7.52  -4.54  -544.306300    2             

Converged after 13 iterations.

Dipole moment: (93.848810, -17.943385, 0.984862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.787678
Potential:     +917.047986
External:        +0.000000
XC:            -255.971636
Entropy (-ST):   -1.013755
Local:          +21.911906
--------------------------
Free energy:   -544.813177
Extrapolated:  -544.306300

Fermi level: -1.90708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02562    0.38296
  0   593     -1.97845    0.33562
  0   594     -1.89300    0.23243
  0   595     -1.87228    0.20694

  1   592     -2.03496    0.39113
  1   593     -2.02765    0.38477
  1   594     -1.98484    0.34259
  1   595     -1.85882    0.19083


No gap

Forces in eV/Ang:
  0 Cu    0.00140   -0.00764    0.03621
  1 Cu   -0.00784    0.00116    0.05508
  2 Cu   -0.00069   -0.00684    0.04021
  3 Cu    0.00152    0.00195    0.03291
  4 Cu   -0.00892   -0.01926   -0.06428
  5 Cu   -0.00320    0.01187    0.05831
  6 Cu   -0.00649   -0.01250   -0.04097
  7 Cu   -0.02152   -0.01161   -0.05775
  8 Cu   -0.00586    0.00090    0.02167
  9 Cu    0.00118    0.01352   -0.00152
 10 Cu    0.01187    0.01230    0.00645
 11 Cu   -0.00710   -0.00641    0.00360
 12 Cu   -0.00606    0.00972   -0.00868
 13 Cu   -0.01145    0.00269   -0.00852
 14 Cu    0.00548    0.00255   -0.00679
 15 Cu   -0.00317   -0.01163   -0.01217
 16 Cu    0.00057    0.00580    0.04901
 17 Cu    0.01029    0.00089    0.03863
 18 Cu    0.00566    0.00091    0.03674
 19 Cu   -0.00960   -0.00014    0.04210
 20 Cu   -0.01512   -0.03749   -0.00098
 21 Cu   -0.01077    0.01272   -0.04000
 22 Cu   -0.01928    0.02085   -0.05356
 23 Cu    0.00763   -0.01215   -0.01132
 24 Cu    0.00819    0.00284   -0.00100
 25 Cu    0.01746   -0.00715   -0.00015
 26 Cu   -0.01245   -0.00207   -0.00244
 27 Cu    0.00290   -0.00092   -0.00681
 28 Cu   -0.00625   -0.00559   -0.01086
 29 Cu    0.00235    0.00162   -0.00407
 30 Cu    0.00298   -0.00357    0.05178
 31 Cu    0.00960   -0.00132    0.04519
 32 Cu    0.00136   -0.00079   -0.09297
 33 Cu    0.00137   -0.01518   -0.07982
 34 Cu   -0.00036    0.00103   -0.00369
 35 Cu    0.00622   -0.01754   -0.00101
 36 Cu   -0.00310    0.00003   -0.00604
 37 Cu   -0.00599   -0.00606   -0.02132
 38 Cu   -0.00319    0.00207    0.04241
 39 Cu    0.00190    0.00941    0.05853
 40 Cu   -0.00500   -0.00069   -0.06118
 41 Cu   -0.00518   -0.00956   -0.04120
 42 Cu    0.00159    0.00861   -0.01510
 43 Cu    0.01001   -0.00508   -0.00613
 44 Cu    0.00406   -0.00863   -0.02239
 45 Cu    0.00192    0.00930    0.00482
 46 Cu    0.00602   -0.00130    0.00246
 47 Cu    0.00237    0.01283   -0.00098
 48 H    -0.04085    0.04507   -0.01367
 49 H     0.01672    0.03693    0.04435
 50 H    -0.06846    0.00542   -0.00068
 51 H     0.02965   -0.00494   -0.00492
 52 H     0.00764   -0.00257   -0.00858
 53 H     0.00479   -0.00917   -0.01238
 54 H     0.00479   -0.00330   -0.01089
 55 H    -0.00027   -0.00158    0.02589
 56 H     0.03757   -0.04181    0.04501
 57 H    -0.00412    0.01837   -0.00291
 58 H     0.02310   -0.04604    0.03789
 59 H    -0.02082   -0.01310   -0.00140
 60 H     0.01775   -0.00227   -0.00982
 61 H    -0.00275   -0.00444   -0.01844
 62 H    -0.02315   -0.02024   -0.00638
 63 H    -0.00936   -0.00988   -0.02612
 64 H     0.01840    0.03687    0.01512
 65 H    -0.00880    0.02156   -0.00850
 66 O     0.06418   -0.03025   -0.05626
 67 O    -0.03943   -0.02092    0.00258
 68 O     0.03525    0.04772    0.04116
 69 O     0.04070    0.06204   -0.09171
 70 O     0.01364   -0.06605    0.00880
 71 O    -0.01757    0.01914    0.01415
 72 O     0.01147    0.01475    0.01154
 73 O    -0.00382   -0.05358    0.00157
 74 Cu    0.00252   -0.00547    0.03640
 75 Cu   -0.00940   -0.00011    0.05166
 76 Cu   -0.00053   -0.00575    0.03974
 77 Cu    0.00127    0.00142    0.02850
 78 Cu   -0.01889   -0.01807   -0.06661
 79 Cu   -0.00134    0.01574    0.04067
 80 Cu   -0.00427   -0.02393   -0.05895
 81 Cu   -0.01996   -0.01064   -0.06410
 82 Cu   -0.00648    0.00442    0.02427
 83 Cu   -0.00320    0.01060    0.00467
 84 Cu    0.00722    0.01376    0.01114
 85 Cu   -0.00923   -0.00508    0.01098
 86 Cu   -0.00397   -0.00584   -0.00701
 87 Cu    0.00146    0.00917   -0.00466
 88 Cu    0.00577    0.00335   -0.00103
 89 Cu    0.00162   -0.00851   -0.01462
 90 Cu   -0.00192    0.00415    0.04869
 91 Cu    0.00893    0.00192    0.04050
 92 Cu    0.00461    0.00223    0.03575
 93 Cu   -0.01035   -0.00012    0.04440
 94 Cu   -0.01152   -0.03681    0.00321
 95 Cu   -0.00352    0.01664   -0.05052
 96 Cu   -0.02058    0.02158   -0.06180
 97 Cu    0.00547   -0.01313   -0.00739
 98 Cu    0.00128    0.00520   -0.00240
 99 Cu    0.01487   -0.00592   -0.00690
100 Cu   -0.01219   -0.00143   -0.00620
101 Cu    0.00364    0.00104    0.00426
102 Cu   -0.00418   -0.00153   -0.00791
103 Cu   -0.00060   -0.00014    0.00042
104 Cu   -0.00057   -0.00298    0.05097
105 Cu    0.00732   -0.00036    0.04413
106 Cu    0.00637   -0.00400   -0.07889
107 Cu   -0.00427   -0.00731   -0.07806
108 Cu   -0.00579    0.00386   -0.00277
109 Cu    0.00550   -0.01389    0.00229
110 Cu    0.00341    0.00936   -0.00664
111 Cu   -0.00749   -0.00237   -0.02306
112 Cu   -0.00174    0.00255    0.03907
113 Cu    0.00162    0.00692    0.05519
114 Cu   -0.00574   -0.01028   -0.06177
115 Cu   -0.00031   -0.00454   -0.05484
116 Cu    0.00004    0.00712   -0.01879
117 Cu    0.00811   -0.00585    0.00130
118 Cu    0.00024   -0.00580   -0.02044
119 Cu    0.00659    0.00869    0.00418
120 Cu    0.00573   -0.00892    0.00272
121 Cu    0.00055    0.00831   -0.00735
122 H    -0.06621    0.04160    0.00362
123 H    -0.01696    0.02464   -0.06778
124 H    -0.08165   -0.02106    0.00047
125 H    -0.01075   -0.00087    0.02857
126 H    -0.03621    0.00943    0.02221
127 H    -0.01332   -0.04309    0.05418
128 H    -0.00584   -0.04415   -0.01050
129 H     0.02604   -0.01888    0.00827
130 H    -0.01446    0.04853    0.04177
131 H     0.00680   -0.00241    0.01491
132 H    -0.06253   -0.00318    0.02837
133 H    -0.01858   -0.00616   -0.00353
134 H     0.00284    0.00416    0.02421
135 H     0.00695   -0.01811    0.00616
136 H     0.00172   -0.02462    0.02810
137 H     0.01678    0.01219    0.01801
138 H     0.02101   -0.01861    0.01987
139 O     0.05388   -0.04796    0.04781
140 O    -0.03075    0.00855    0.01870
141 O    -0.01301    0.00380   -0.01294
142 O     0.08463    0.05284    0.00190
143 O    -0.00436   -0.02609   -0.00257
144 O     0.02972   -0.02503   -0.02236
145 O     0.01965   -0.01046   -0.08554
146 O     0.05434    0.01068   -0.05949
147 H     0.00153   -0.00762    0.00199
148 H     0.00439   -0.00636   -0.00570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143171    1.478934   14.204233    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441973    3.687397   14.181284    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735514    1.477020   14.207100    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010798    3.694666   14.188243    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280610    4.440744   16.345798    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988191    2.196434   16.339556    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696983    4.441080   16.270475    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.426965    2.197044   16.300514    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724248    5.928970   14.198446    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010809    8.146062   14.192452    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.287144    5.909193   14.212131    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578956    8.151858   14.181575    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576139    6.651010   16.265854    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284133    8.851514   16.293006    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998400    6.650535   16.316091    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294047    1.465899   14.188853    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578841    3.703152   14.186879    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165479    4.443701   16.261313    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579693    2.199639   16.320940    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157199    5.926995   14.186730    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439033    8.146806   14.189379    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715455    8.879316   16.277335    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429823    6.664571   16.312606    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142944    8.879470   16.280475    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354895    1.777242   19.756820    ( 0.0000,  0.0000,  0.0000)
  49 H      7.571130    2.652790   18.598792    ( 0.0000,  0.0000,  0.0000)
  50 H      6.144396    2.369975   20.118814    ( 0.0000,  0.0000,  0.0000)
  51 H      3.068670    4.541834   19.690234    ( 0.0000,  0.0000,  0.0000)
  52 H      4.208326    4.512914   18.581948    ( 0.0000,  0.0000,  0.0000)
  53 H      0.824009    4.004745   19.686974    ( 0.0000,  0.0000,  0.0000)
  54 H      1.443819    4.893658   18.537692    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727121    1.431125   20.036904    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654156    3.176111   20.039545    ( 0.0000,  0.0000,  0.0000)
  57 H      0.383713    6.178441   19.665291    ( 0.0000,  0.0000,  0.0000)
  58 H      7.573808    6.859673   18.577420    ( 0.0000,  0.0000,  0.0000)
  59 H      6.794113    6.822406   19.996256    ( 0.0000,  0.0000,  0.0000)
  60 H      3.068944    9.044235   19.669343    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218154    8.896640   18.583044    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806013    8.457902   19.706194    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365619    9.363545   18.548897    ( 0.0000,  0.0000,  0.0000)
  64 H      4.886251    5.945232   20.281738    ( 0.0000,  0.0000,  0.0000)
  65 H      4.830740    7.522878   20.288915    ( 0.0000,  0.0000,  0.0000)
  66 O      7.696118    2.593909   19.600551    ( 0.0000,  0.0000,  0.0000)
  67 O      4.077707    4.446863   19.580994    ( 0.0000,  0.0000,  0.0000)
  68 O      1.350213    0.400056   19.565100    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160452    2.313864   20.426447    ( 0.0000,  0.0000,  0.0000)
  70 O      7.750140    6.860517   19.565892    ( 0.0000,  0.0000,  0.0000)
  71 O      4.076913    8.977995   19.584255    ( 0.0000,  0.0000,  0.0000)
  72 O      1.390854    4.846317   19.551952    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359990    6.749100   20.640028    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.851910    1.480299   14.200711    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149046    3.688067   14.182990    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445141    1.477421   14.206422    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724949    3.693248   14.181411    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995031    4.441290   16.335724    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695427    2.194348   16.334662    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411881    4.441316   16.249033    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.135860    2.198235   16.302382    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438763    5.931791   14.193376    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724173    8.148324   14.192251    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.002829    5.909802   14.212832    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291899    8.150677   14.185520    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290113    6.649737   16.283321    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997482    8.847201   16.301508    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712122    6.652963   16.315101    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006558    1.462857   14.190375    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292182    3.700123   14.182096    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876738    4.442996   16.278152    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292281    2.196968   16.318377    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868785    5.923895   14.190667    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150293    8.149592   14.184507    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426463    8.879922   16.278092    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144025    6.669225   16.300237    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852446    8.881868   16.272242    ( 0.0000,  0.0000,  0.0000)
 122 H      8.224828    1.722323   19.707907    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028015    2.612045   18.645018    ( 0.0000,  0.0000,  0.0000)
 124 H     13.620331    2.512898   20.220468    ( 0.0000,  0.0000,  0.0000)
 125 H     10.221159    4.643638   19.874506    ( 0.0000,  0.0000,  0.0000)
 126 H     11.627110    4.484330   18.539428    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635071    3.900303   19.977335    ( 0.0000,  0.0000,  0.0000)
 128 H     12.313429    1.602137   20.114674    ( 0.0000,  0.0000,  0.0000)
 129 H     12.020884    3.571417   19.916333    ( 0.0000,  0.0000,  0.0000)
 130 H      8.664819    5.576137   19.925637    ( 0.0000,  0.0000,  0.0000)
 131 H     15.079675    7.062225   18.554074    ( 0.0000,  0.0000,  0.0000)
 132 H     13.830302    6.733384   20.070724    ( 0.0000,  0.0000,  0.0000)
 133 H     10.771395    8.952633   19.658611    ( 0.0000,  0.0000,  0.0000)
 134 H     11.936252    8.894306   18.581679    ( 0.0000,  0.0000,  0.0000)
 135 H      8.563715    8.357369   19.668960    ( 0.0000,  0.0000,  0.0000)
 136 H      9.141401    9.278356   18.525931    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360393    5.819591   20.028344    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346502    7.528673   20.088797    ( 0.0000,  0.0000,  0.0000)
 139 O     15.216822    2.618023   19.636129    ( 0.0000,  0.0000,  0.0000)
 140 O     11.556856    4.512870   19.546801    ( 0.0000,  0.0000,  0.0000)
 141 O      9.113383    0.306720   19.538586    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640015    2.496242   20.455431    ( 0.0000,  0.0000,  0.0000)
 143 O     15.198482    7.002546   19.564717    ( 0.0000,  0.0000,  0.0000)
 144 O     11.789456    8.891383   19.578232    ( 0.0000,  0.0000,  0.0000)
 145 O      9.185602    4.728726   20.252372    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828537    6.661178   20.434757    ( 0.0000,  0.0000,  0.0000)
 147 H      6.296116    2.937673   17.233655    ( 0.0000,  0.0000,  0.0000)
 148 H     13.998227    2.937779   17.218736    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:37:32  -3.33   +inf  -544.339422    3             
iter:   2  05:38:22  -4.45  -3.11  -544.324804    3             
iter:   3  05:39:11  -4.95  -3.20  -544.319640    3             
iter:   4  05:40:01  -4.47  -3.28  -544.312288    3             
iter:   5  05:40:50  -5.07  -3.45  -544.308673    2             
iter:   6  05:41:39  -5.19  -3.59  -544.307035    3             
iter:   7  05:42:29  -5.51  -3.74  -544.306941    2             
iter:   8  05:43:18  -5.48  -3.87  -544.307225    2             
iter:   9  05:44:08  -5.93  -4.03  -544.306480    2             
iter:  10  05:44:57  -6.57  -4.16  -544.306465    2             
iter:  11  05:45:46  -6.12  -4.17  -544.306304    2             
iter:  12  05:46:36  -6.77  -4.39  -544.306277    2             
iter:  13  05:47:25  -6.93  -4.50  -544.306264    2             
iter:  14  05:48:15  -6.76  -4.61  -544.306301    2             
iter:  15  05:49:04  -7.73  -4.84  -544.306290    2             

Converged after 15 iterations.

Dipole moment: (93.727477, -18.153870, 1.002394) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.267929
Potential:     +916.702951
External:        +0.000000
XC:            -256.146559
Entropy (-ST):   -1.013616
Local:          +21.912055
--------------------------
Free energy:   -544.813098
Extrapolated:  -544.306290

Fermi level: -1.90067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.01939    0.38313
  0   593     -1.97215    0.33573
  0   594     -1.88681    0.23270
  0   595     -1.86573    0.20676

  1   592     -2.02860    0.39116
  1   593     -2.02160    0.38509
  1   594     -1.97835    0.34250
  1   595     -1.85301    0.19153


No gap

Forces in eV/Ang:
  0 Cu    0.00080   -0.00717    0.03426
  1 Cu   -0.00902    0.00142    0.05425
  2 Cu   -0.00024   -0.00639    0.03813
  3 Cu    0.00167    0.00202    0.03175
  4 Cu   -0.00730   -0.02238   -0.07272
  5 Cu   -0.00542    0.01357    0.06445
  6 Cu   -0.00538   -0.01370   -0.04540
  7 Cu   -0.02327   -0.01145   -0.05804
  8 Cu    0.00187   -0.00899    0.00019
  9 Cu   -0.00413    0.01813    0.01177
 10 Cu    0.00964    0.00610   -0.00166
 11 Cu   -0.00074   -0.00401    0.00565
 12 Cu    0.00146    0.01403   -0.01620
 13 Cu   -0.01574   -0.00270   -0.01424
 14 Cu   -0.00473   -0.00403    0.00244
 15 Cu    0.00550    0.00913   -0.00983
 16 Cu   -0.00053    0.00539    0.04934
 17 Cu    0.00912    0.00078    0.03837
 18 Cu    0.00522    0.00014    0.03595
 19 Cu   -0.01034   -0.00023    0.04088
 20 Cu   -0.01404   -0.03944   -0.00205
 21 Cu   -0.00698    0.01294   -0.04182
 22 Cu   -0.01781    0.02102   -0.05186
 23 Cu    0.00045   -0.00218   -0.01405
 24 Cu   -0.00267    0.00443   -0.00064
 25 Cu    0.01120   -0.01123   -0.00627
 26 Cu   -0.00496    0.00359   -0.00334
 27 Cu    0.00193    0.01264   -0.00342
 28 Cu   -0.00507   -0.00445   -0.00665
 29 Cu   -0.00286    0.00943   -0.00528
 30 Cu    0.00186   -0.00321    0.05061
 31 Cu    0.00863   -0.00110    0.04590
 32 Cu    0.00400   -0.00109   -0.08871
 33 Cu    0.00246   -0.01940   -0.08384
 34 Cu   -0.00173    0.00264   -0.00156
 35 Cu    0.00122   -0.01247    0.00844
 36 Cu    0.00639   -0.00330   -0.00318
 37 Cu    0.00231   -0.00294   -0.03494
 38 Cu   -0.00273    0.00136    0.04134
 39 Cu    0.00190    0.00944    0.05616
 40 Cu   -0.00314   -0.00166   -0.06041
 41 Cu   -0.00447   -0.01056   -0.03943
 42 Cu    0.00490    0.00751   -0.01936
 43 Cu    0.00419    0.00359   -0.00395
 44 Cu   -0.00002   -0.00837   -0.02296
 45 Cu    0.00716   -0.00363    0.01223
 46 Cu   -0.00053    0.00259   -0.00635
 47 Cu   -0.00445   -0.00801   -0.00397
 48 H    -0.01487    0.03550   -0.01437
 49 H     0.01658    0.04823   -0.06629
 50 H     0.11525    0.03446   -0.04545
 51 H    -0.05205    0.00334    0.00670
 52 H     0.01543    0.00233   -0.08915
 53 H     0.04675    0.04723   -0.01310
 54 H     0.00635    0.00281    0.04180
 55 H     0.00487    0.03794    0.02925
 56 H    -0.02135    0.04818   -0.02007
 57 H    -0.02598    0.05002    0.00539
 58 H     0.01439   -0.07420   -0.13446
 59 H     0.05391   -0.03532   -0.01898
 60 H    -0.14541    0.01571    0.01791
 61 H    -0.01157    0.01029    0.08179
 62 H     0.10661    0.17395   -0.00638
 63 H     0.00980    0.00974    0.11418
 64 H    -0.00055   -0.00092    0.00043
 65 H    -0.03056    0.04988   -0.01373
 66 O    -0.07363   -0.00020    0.10066
 67 O     0.05242    0.00649    0.08692
 68 O    -0.13634   -0.20301   -0.11803
 69 O    -0.14444   -0.14012    0.04434
 70 O    -0.07640   -0.00818    0.23600
 71 O     0.17780   -0.00064   -0.11202
 72 O    -0.03853   -0.04355   -0.04757
 73 O     0.03874   -0.04297    0.00842
 74 Cu    0.00291   -0.00501    0.03649
 75 Cu   -0.00848    0.00008    0.05159
 76 Cu   -0.00119   -0.00537    0.03993
 77 Cu    0.00109    0.00150    0.03005
 78 Cu   -0.01853   -0.02084   -0.06951
 79 Cu   -0.00370    0.01775    0.05082
 80 Cu   -0.00286   -0.02367   -0.06184
 81 Cu   -0.02314   -0.00909   -0.06168
 82 Cu    0.00282   -0.00460    0.00789
 83 Cu   -0.00455    0.01807    0.01547
 84 Cu    0.00921    0.00676   -0.00024
 85 Cu   -0.00437   -0.00194    0.00879
 86 Cu   -0.00046    0.01219   -0.01224
 87 Cu   -0.01063   -0.00224   -0.01225
 88 Cu    0.00219   -0.00358    0.00373
 89 Cu    0.00512    0.00619   -0.01685
 90 Cu   -0.00056    0.00378    0.04903
 91 Cu    0.00969    0.00197    0.03936
 92 Cu    0.00501    0.00174    0.03691
 93 Cu   -0.00907   -0.00014    0.04434
 94 Cu   -0.01084   -0.03764    0.00078
 95 Cu   -0.00093    0.01676   -0.05197
 96 Cu   -0.01859    0.02079   -0.06406
 97 Cu   -0.00071   -0.00221   -0.00996
 98 Cu   -0.00759    0.00356   -0.00116
 99 Cu    0.00730   -0.00795   -0.00469
100 Cu   -0.00694    0.00179   -0.00177
101 Cu    0.00256    0.01082    0.00272
102 Cu   -0.00029   -0.00180   -0.00312
103 Cu   -0.00202    0.00538   -0.00347
104 Cu    0.00082   -0.00257    0.04987
105 Cu    0.00856   -0.00020    0.04336
106 Cu    0.00930   -0.00290   -0.07662
107 Cu   -0.00388   -0.01168   -0.07920
108 Cu   -0.00816    0.00407   -0.00570
109 Cu   -0.00380   -0.00893    0.00133
110 Cu    0.00278   -0.00313   -0.00922
111 Cu   -0.00440   -0.00176   -0.02042
112 Cu   -0.00240    0.00208    0.04011
113 Cu    0.00137    0.00681    0.05493
114 Cu   -0.00497   -0.01240   -0.05544
115 Cu   -0.00092   -0.00525   -0.04951
116 Cu    0.00160    0.00588   -0.01697
117 Cu    0.00653    0.00331   -0.00666
118 Cu    0.00090   -0.01036   -0.02211
119 Cu    0.00435   -0.00327    0.00581
120 Cu    0.00257    0.00573   -0.00552
121 Cu    0.00060   -0.00882   -0.01099
122 H     0.00500   -0.01361   -0.01216
123 H     0.01091    0.02129    0.05243
124 H     0.22408    0.01429   -0.04635
125 H    -0.00430   -0.00365   -0.01156
126 H    -0.02762    0.00900   -0.02834
127 H     0.03132    0.06054    0.00918
128 H     0.03657    0.12252    0.06052
129 H     0.03452   -0.00229    0.00959
130 H     0.00029   -0.05639   -0.01158
131 H     0.00389    0.00125    0.05068
132 H     0.00710    0.01071    0.01311
133 H     0.00851   -0.01292   -0.00578
134 H     0.03763   -0.00078   -0.19901
135 H     0.03612   -0.00182    0.00470
136 H    -0.00043   -0.01144   -0.02799
137 H    -0.01200    0.01293    0.01887
138 H    -0.05158    0.06642   -0.03382
139 O     0.02022   -0.02162   -0.08163
140 O    -0.04479    0.02215    0.05747
141 O    -0.06595   -0.03449    0.05352
142 O    -0.30913   -0.16962   -0.02673
143 O     0.05153   -0.05548   -0.06380
144 O    -0.04751    0.04429    0.21803
145 O    -0.09872   -0.01311   -0.12009
146 O     0.07265   -0.12636    0.02213
147 H     0.01346   -0.01869    0.02615
148 H     0.01601   -0.01955    0.02028

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143770    1.478922   14.202470    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440968    3.688553   14.182466    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735449    1.477304   14.206550    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010280    3.695233   14.188963    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281309    4.439947   16.345883    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989518    2.196334   16.339205    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696376    4.441033   16.271387    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428363    2.198848   16.300042    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722447    5.929821   14.198228    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009769    8.146785   14.192428    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.285612    5.909430   14.211756    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578623    8.152933   14.181210    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575103    6.651934   16.265994    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284244    8.852024   16.293598    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.997311    6.650786   16.315553    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294008    1.466509   14.188855    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578344    3.703844   14.187469    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165964    4.443966   16.261975    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581779    2.199446   16.319495    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155383    5.927952   14.186798    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438252    8.147172   14.188672    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715580    8.878802   16.277307    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428536    6.664504   16.311359    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142326    8.878527   16.279462    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356418    1.777032   19.758431    ( 0.0000,  0.0000,  0.0000)
  49 H      7.557760    2.647827   18.600933    ( 0.0000,  0.0000,  0.0000)
  50 H      6.145404    2.369058   20.125617    ( 0.0000,  0.0000,  0.0000)
  51 H      3.067688    4.543899   19.691887    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206291    4.514885   18.580953    ( 0.0000,  0.0000,  0.0000)
  53 H      0.822447    4.005705   19.687728    ( 0.0000,  0.0000,  0.0000)
  54 H      1.441080    4.894413   18.538311    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725842    1.430345   20.036608    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651231    3.175033   20.038402    ( 0.0000,  0.0000,  0.0000)
  57 H      0.381797    6.178563   19.665197    ( 0.0000,  0.0000,  0.0000)
  58 H      7.570894    6.867573   18.574301    ( 0.0000,  0.0000,  0.0000)
  59 H      6.795639    6.825608   19.996300    ( 0.0000,  0.0000,  0.0000)
  60 H      3.066974    9.043013   19.669943    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217281    8.895637   18.583346    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806502    8.458117   19.706426    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366171    9.363172   18.549536    ( 0.0000,  0.0000,  0.0000)
  64 H      4.886733    5.944336   20.281842    ( 0.0000,  0.0000,  0.0000)
  65 H      4.829572    7.522657   20.289530    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688566    2.590598   19.603600    ( 0.0000,  0.0000,  0.0000)
  67 O      4.077635    4.448881   19.581517    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348207    0.397354   19.563317    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156136    2.311087   20.429918    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748733    6.871502   19.564774    ( 0.0000,  0.0000,  0.0000)
  71 O      4.076894    8.975853   19.583075    ( 0.0000,  0.0000,  0.0000)
  72 O      1.387121    4.846912   19.551719    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360199    6.749042   20.639925    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853153    1.480234   14.198965    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148829    3.689428   14.183725    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445847    1.477327   14.205396    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724769    3.693652   14.181937    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995256    4.441289   16.337646    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695959    2.193699   16.334793    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411715    4.441305   16.250087    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137362    2.199642   16.301402    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437485    5.932686   14.193148    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723574    8.148641   14.192492    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.001215    5.909939   14.213328    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291152    8.151425   14.185607    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.288962    6.650384   16.283599    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997318    8.847705   16.302513    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711298    6.653372   16.315008    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006570    1.463166   14.190376    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291135    3.700705   14.182591    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877052    4.442959   16.278020    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293554    2.196903   16.318403    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.867489    5.925123   14.189804    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150350    8.149645   14.183662    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426520    8.879455   16.278086    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143109    6.669812   16.298658    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852532    8.881104   16.271186    ( 0.0000,  0.0000,  0.0000)
 122 H      8.224857    1.721145   19.707290    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027798    2.609885   18.647901    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623524    2.514185   20.222661    ( 0.0000,  0.0000,  0.0000)
 125 H     10.227428    4.640634   19.862130    ( 0.0000,  0.0000,  0.0000)
 126 H     11.632336    4.482040   18.535822    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635874    3.904296   19.961340    ( 0.0000,  0.0000,  0.0000)
 128 H     12.312312    1.603493   20.113589    ( 0.0000,  0.0000,  0.0000)
 129 H     12.021257    3.567994   19.916400    ( 0.0000,  0.0000,  0.0000)
 130 H      8.668907    5.571955   19.909529    ( 0.0000,  0.0000,  0.0000)
 131 H     15.078574    7.062973   18.553497    ( 0.0000,  0.0000,  0.0000)
 132 H     13.831851    6.734219   20.069276    ( 0.0000,  0.0000,  0.0000)
 133 H     10.769709    8.955066   19.659512    ( 0.0000,  0.0000,  0.0000)
 134 H     11.933714    8.894451   18.579333    ( 0.0000,  0.0000,  0.0000)
 135 H      8.562394    8.361764   19.667901    ( 0.0000,  0.0000,  0.0000)
 136 H      9.139501    9.285355   18.525318    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359140    5.819770   20.028765    ( 0.0000,  0.0000,  0.0000)
 138 H     12.343642    7.528644   20.088046    ( 0.0000,  0.0000,  0.0000)
 139 O     15.216364    2.616833   19.637439    ( 0.0000,  0.0000,  0.0000)
 140 O     11.556048    4.510290   19.543766    ( 0.0000,  0.0000,  0.0000)
 141 O      9.111370    0.311848   19.538586    ( 0.0000,  0.0000,  0.0000)
 142 O     12.637663    2.495411   20.454008    ( 0.0000,  0.0000,  0.0000)
 143 O     15.198124    7.002929   19.563534    ( 0.0000,  0.0000,  0.0000)
 144 O     11.787403    8.894051   19.579364    ( 0.0000,  0.0000,  0.0000)
 145 O      9.186747    4.728242   20.241782    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828515    6.660075   20.435070    ( 0.0000,  0.0000,  0.0000)
 147 H      6.300461    2.934312   17.236396    ( 0.0000,  0.0000,  0.0000)
 148 H     14.001178    2.934201   17.222220    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:50:29  -3.94   +inf  -544.317476    3             
iter:   2  05:51:18  -5.01  -3.41  -544.314568    3             
iter:   3  05:52:08  -5.60  -3.49  -544.312553    2             
iter:   4  05:52:57  -5.09  -3.60  -544.311127    3             
iter:   5  05:53:47  -5.65  -3.77  -544.310506    2             
iter:   6  05:54:36  -5.88  -3.91  -544.310014    2             
iter:   7  05:55:26  -5.96  -4.05  -544.309879    2             
iter:   8  05:56:15  -6.14  -4.20  -544.309844    2             
iter:   9  05:57:05  -6.43  -4.33  -544.309738    2             
iter:  10  05:57:54  -7.02  -4.47  -544.309691    2             
iter:  11  05:58:43  -6.77  -4.51  -544.309747    2             
iter:  12  05:59:33  -7.21  -4.73  -544.309762    1             
iter:  13  06:00:22  -7.47  -4.82  -544.309743    2             

Converged after 13 iterations.

Dipole moment: (93.788682, -18.050957, 0.992975) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.635332
Potential:     +916.975157
External:        +0.000000
XC:            -256.045226
Entropy (-ST):   -1.013650
Local:          +21.902483
--------------------------
Free energy:   -544.816568
Extrapolated:  -544.309743

Fermi level: -1.90400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02259    0.38301
  0   593     -1.97546    0.33571
  0   594     -1.88998    0.23251
  0   595     -1.86908    0.20680

  1   592     -2.03189    0.39113
  1   593     -2.02472    0.38490
  1   594     -1.98173    0.34255
  1   595     -1.85602    0.19115


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00679    0.03482
  1 Cu   -0.00891    0.00207    0.05479
  2 Cu   -0.00038   -0.00579    0.03882
  3 Cu    0.00147    0.00291    0.03210
  4 Cu   -0.00854   -0.02064   -0.06922
  5 Cu   -0.00473    0.01379    0.06171
  6 Cu   -0.00567   -0.01253   -0.04356
  7 Cu   -0.02267   -0.01080   -0.05833
  8 Cu   -0.00168   -0.00383    0.00894
  9 Cu   -0.00162    0.01580    0.00462
 10 Cu    0.00999    0.00969    0.00238
 11 Cu   -0.00393   -0.00462    0.00551
 12 Cu   -0.00174    0.01153   -0.01254
 13 Cu   -0.01115    0.00092   -0.01206
 14 Cu    0.00256    0.00016   -0.00306
 15 Cu    0.00159   -0.00065   -0.01238
 16 Cu   -0.00053    0.00506    0.04992
 17 Cu    0.00906   -0.00006    0.03922
 18 Cu    0.00523   -0.00010    0.03604
 19 Cu   -0.01028   -0.00099    0.04140
 20 Cu   -0.01452   -0.03904   -0.00162
 21 Cu   -0.00847    0.01206   -0.04137
 22 Cu   -0.01862    0.01998   -0.05269
 23 Cu    0.00377   -0.00758   -0.01189
 24 Cu    0.00194    0.00321   -0.00057
 25 Cu    0.01436   -0.01029   -0.00183
 26 Cu   -0.00750    0.00039   -0.00176
 27 Cu    0.00296    0.00543   -0.00237
 28 Cu   -0.00436   -0.00530   -0.00603
 29 Cu    0.00131    0.00487   -0.00329
 30 Cu    0.00173   -0.00294    0.05147
 31 Cu    0.00844   -0.00035    0.04672
 32 Cu    0.00295   -0.00012   -0.09072
 33 Cu    0.00166   -0.01713   -0.08193
 34 Cu   -0.00080    0.00277   -0.00210
 35 Cu    0.00364   -0.01461    0.00422
 36 Cu    0.00123   -0.00128   -0.00556
 37 Cu   -0.00056   -0.00448   -0.02636
 38 Cu   -0.00284    0.00100    0.04158
 39 Cu    0.00198    0.00855    0.05667
 40 Cu   -0.00424   -0.00128   -0.05994
 41 Cu   -0.00486   -0.01030   -0.04000
 42 Cu    0.00297    0.00703   -0.01742
 43 Cu    0.00651   -0.00081   -0.00526
 44 Cu    0.00146   -0.00871   -0.02333
 45 Cu    0.00596    0.00228    0.00930
 46 Cu    0.00379    0.00020   -0.00234
 47 Cu   -0.00114    0.00204   -0.00253
 48 H    -0.02781    0.04116   -0.01344
 49 H     0.01444    0.04083   -0.00965
 50 H     0.02241    0.01982   -0.02040
 51 H    -0.01070   -0.00044    0.00117
 52 H     0.01137    0.00026   -0.04808
 53 H     0.02548    0.01907   -0.01258
 54 H     0.00552    0.00012    0.01548
 55 H     0.00163    0.01629    0.02644
 56 H     0.00803    0.00397    0.01101
 57 H    -0.01545    0.03452    0.00106
 58 H     0.01840   -0.05856   -0.04718
 59 H     0.01629   -0.02383   -0.01057
 60 H    -0.06227    0.00657    0.00448
 61 H    -0.00695    0.00258    0.03150
 62 H     0.04209    0.07696   -0.00654
 63 H     0.00063    0.00017    0.04360
 64 H     0.00940    0.01825    0.00764
 65 H    -0.01979    0.03540   -0.01109
 66 O     0.00393   -0.01571    0.01427
 67 O     0.00448   -0.00637    0.03920
 68 O    -0.05197   -0.07429   -0.03779
 69 O    -0.05064   -0.03672   -0.03236
 70 O    -0.02724   -0.04447    0.10987
 71 O     0.07271    0.00790   -0.05010
 72 O    -0.01255   -0.01292   -0.01931
 73 O     0.01413   -0.04681    0.00086
 74 Cu    0.00324   -0.00467    0.03732
 75 Cu   -0.00818    0.00094    0.05246
 76 Cu   -0.00141   -0.00507    0.04094
 77 Cu    0.00117    0.00250    0.03083
 78 Cu   -0.01869   -0.01892   -0.06761
 79 Cu   -0.00267    0.01784    0.04680
 80 Cu   -0.00319   -0.02310   -0.06016
 81 Cu   -0.02143   -0.00886   -0.06232
 82 Cu   -0.00126   -0.00004    0.01680
 83 Cu   -0.00397    0.01404    0.00938
 84 Cu    0.00766    0.00989    0.00586
 85 Cu   -0.00631   -0.00254    0.00848
 86 Cu   -0.00282    0.00281   -0.01027
 87 Cu   -0.00625    0.00367   -0.00765
 88 Cu    0.00292    0.00080    0.00355
 89 Cu    0.00278   -0.00201   -0.01338
 90 Cu   -0.00062    0.00331    0.04947
 91 Cu    0.00964    0.00110    0.03975
 92 Cu    0.00515    0.00144    0.03748
 93 Cu   -0.00905   -0.00109    0.04495
 94 Cu   -0.01103   -0.03799    0.00277
 95 Cu   -0.00177    0.01567   -0.05051
 96 Cu   -0.02000    0.01999   -0.06245
 97 Cu    0.00312   -0.00727   -0.00797
 98 Cu   -0.00365    0.00364   -0.00056
 99 Cu    0.01119   -0.00737   -0.00564
100 Cu   -0.00919   -0.00069   -0.00469
101 Cu    0.00244    0.00542    0.00136
102 Cu   -0.00312   -0.00243   -0.00686
103 Cu   -0.00293    0.00252   -0.00435
104 Cu    0.00087   -0.00214    0.05039
105 Cu    0.00845    0.00061    0.04389
106 Cu    0.00832   -0.00231   -0.07748
107 Cu   -0.00396   -0.00906   -0.07835
108 Cu   -0.00686    0.00424   -0.00551
109 Cu    0.00084   -0.01048    0.00006
110 Cu    0.00172    0.00355   -0.00508
111 Cu   -0.00619   -0.00146   -0.02017
112 Cu   -0.00242    0.00188    0.04089
113 Cu    0.00138    0.00583    0.05603
114 Cu   -0.00548   -0.01170   -0.05758
115 Cu   -0.00048   -0.00546   -0.05083
116 Cu    0.00086    0.00543   -0.01737
117 Cu    0.00715   -0.00130   -0.00164
118 Cu    0.00092   -0.00803   -0.01937
119 Cu    0.00269    0.00214    0.00431
120 Cu    0.00347   -0.00066    0.00004
121 Cu    0.00150   -0.00095   -0.00642
122 H    -0.02929    0.01423   -0.00463
123 H    -0.00315    0.02222   -0.00686
124 H     0.06792   -0.00270   -0.02049
125 H    -0.00966   -0.00230    0.00785
126 H    -0.03108    0.00886   -0.00349
127 H     0.00881    0.00846    0.02924
128 H     0.01538    0.03919    0.02416
129 H     0.03013   -0.01034    0.00845
130 H    -0.00712   -0.00357    0.01298
131 H     0.00517   -0.00065    0.03261
132 H    -0.02824    0.00411    0.02069
133 H    -0.00634   -0.00909   -0.00498
134 H     0.01897    0.00143   -0.08521
135 H     0.02194   -0.00912    0.00455
136 H     0.00038   -0.01664    0.00047
137 H     0.00149    0.01173    0.01802
138 H    -0.01569    0.02406   -0.00736
139 O     0.04298   -0.03473   -0.01623
140 O    -0.04113    0.01552    0.03074
141 O    -0.03548   -0.01817    0.01242
142 O    -0.10265   -0.05549   -0.01895
143 O     0.03121   -0.03962   -0.03509
144 O    -0.00575    0.01235    0.08916
145 O    -0.03026   -0.01221   -0.09723
146 O     0.06866   -0.05557   -0.02144
147 H     0.00775   -0.01275    0.01454
148 H     0.01044   -0.01263    0.00716

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142290    1.478400   14.206924    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443601    3.687104   14.179724    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736717    1.477415   14.207696    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011707    3.693339   14.187609    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279951    4.442988   16.343887    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985376    2.196885   16.338258    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698272    4.441192   16.268044    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.425321    2.195010   16.299606    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727606    5.927118   14.197283    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012674    8.145200   14.191894    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291195    5.907798   14.212258    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579222    8.150281   14.181528    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578703    6.650383   16.265440    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284077    8.850255   16.290675    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000783    6.650688   16.316162    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294069    1.465298   14.188438    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580146    3.700851   14.186381    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165448    4.443303   16.259206    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577260    2.199475   16.319412    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160965    5.925663   14.185825    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440553    8.145528   14.187798    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716447    8.880270   16.277955    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432636    6.664872   16.313916    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143806    8.880788   16.281497    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350024    1.779806   19.751107    ( 0.0000,  0.0000,  0.0000)
  49 H      7.579991    2.663833   18.593723    ( 0.0000,  0.0000,  0.0000)
  50 H      6.143479    2.373096   20.106858    ( 0.0000,  0.0000,  0.0000)
  51 H      3.066601    4.540405   19.687516    ( 0.0000,  0.0000,  0.0000)
  52 H      4.211307    4.510211   18.577113    ( 0.0000,  0.0000,  0.0000)
  53 H      0.826905    4.005605   19.684260    ( 0.0000,  0.0000,  0.0000)
  54 H      1.446028    4.893333   18.538815    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727282    1.434136   20.041042    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656494    3.176540   20.043464    ( 0.0000,  0.0000,  0.0000)
  57 H      0.383858    6.181274   19.665692    ( 0.0000,  0.0000,  0.0000)
  58 H      7.579483    6.846477   18.578620    ( 0.0000,  0.0000,  0.0000)
  59 H      6.794409    6.817485   19.995426    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065598    9.045443   19.668642    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218310    8.897210   18.585793    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808875    8.466316   19.705782    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364514    9.363177   18.553479    ( 0.0000,  0.0000,  0.0000)
  64 H      4.885532    5.945776   20.281475    ( 0.0000,  0.0000,  0.0000)
  65 H      4.831263    7.524021   20.288258    ( 0.0000,  0.0000,  0.0000)
  66 O      7.696307    2.598525   19.596785    ( 0.0000,  0.0000,  0.0000)
  67 O      4.078156    4.444193   19.585173    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346413    0.395947   19.561724    ( 0.0000,  0.0000,  0.0000)
  69 O      5.159026    2.311974   20.419345    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748516    6.846429   19.576686    ( 0.0000,  0.0000,  0.0000)
  71 O      4.082283    8.979884   19.580500    ( 0.0000,  0.0000,  0.0000)
  72 O      1.391825    4.845138   19.549066    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360672    6.747982   20.640327    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.850212    1.480281   14.204405    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149465    3.687395   14.182653    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445137    1.478336   14.208143    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725222    3.692392   14.181409    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.994816    4.441506   16.332103    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694118    2.195758   16.333783    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412682    4.441513   16.247700    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.134143    2.196508   16.302403    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441441    5.929957   14.192795    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724944    8.147984   14.191611    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006708    5.908837   14.211637    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292496    8.149356   14.184617    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292603    6.649359   16.283090    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997700    8.846058   16.298847    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713615    6.652620   16.314839    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005934    1.462767   14.189705    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293905    3.698329   14.181180    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877003    4.443455   16.277334    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290169    2.196878   16.315884    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.872014    5.922158   14.191375    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150752    8.148849   14.183716    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427137    8.880786   16.278713    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146451    6.668832   16.302455    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852797    8.882821   16.273198    ( 0.0000,  0.0000,  0.0000)
 122 H      8.215612    1.722829   19.706221    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028318    2.618846   18.641058    ( 0.0000,  0.0000,  0.0000)
 124 H     13.621987    2.510549   20.212192    ( 0.0000,  0.0000,  0.0000)
 125 H     10.220463    4.643769   19.883846    ( 0.0000,  0.0000,  0.0000)
 126 H     11.617576    4.486660   18.542441    ( 0.0000,  0.0000,  0.0000)
 127 H      8.632200    3.895904   19.993058    ( 0.0000,  0.0000,  0.0000)
 128 H     12.314906    1.604256   20.117760    ( 0.0000,  0.0000,  0.0000)
 129 H     12.025029    3.569065   19.919206    ( 0.0000,  0.0000,  0.0000)
 130 H      8.659634    5.581256   19.941603    ( 0.0000,  0.0000,  0.0000)
 131 H     15.081068    7.061733   18.558999    ( 0.0000,  0.0000,  0.0000)
 132 H     13.825579    6.732742   20.074095    ( 0.0000,  0.0000,  0.0000)
 133 H     10.770572    8.950458   19.657092    ( 0.0000,  0.0000,  0.0000)
 134 H     11.940324    8.894907   18.576051    ( 0.0000,  0.0000,  0.0000)
 135 H      8.565929    8.353624   19.670958    ( 0.0000,  0.0000,  0.0000)
 136 H      9.142369    9.270992   18.527393    ( 0.0000,  0.0000,  0.0000)
 137 H     12.362145    5.821008   20.030199    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348188    7.529717   20.089664    ( 0.0000,  0.0000,  0.0000)
 139 O     15.218838    2.617507   19.628556    ( 0.0000,  0.0000,  0.0000)
 140 O     11.554603    4.513308   19.556001    ( 0.0000,  0.0000,  0.0000)
 141 O      9.110497    0.303303   19.538981    ( 0.0000,  0.0000,  0.0000)
 142 O     12.633878    2.492055   20.452555    ( 0.0000,  0.0000,  0.0000)
 143 O     15.200741    6.998837   19.561724    ( 0.0000,  0.0000,  0.0000)
 144 O     11.791517    8.890432   19.586068    ( 0.0000,  0.0000,  0.0000)
 145 O      9.182609    4.726776   20.249216    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835788    6.655571   20.431295    ( 0.0000,  0.0000,  0.0000)
 147 H      6.291912    2.940753   17.229686    ( 0.0000,  0.0000,  0.0000)
 148 H     13.996430    2.940924   17.213819    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:01:48  -3.17   +inf  -544.364314    3             
iter:   2  06:02:37  -4.10  -2.95  -544.338293    3             
iter:   3  06:03:27  -4.78  -3.03  -544.321242    3             
iter:   4  06:04:16  -4.31  -3.20  -544.308789    3             
iter:   5  06:05:05  -4.85  -3.37  -544.304304    3             
iter:   6  06:05:55  -4.99  -3.48  -544.302288    3             
iter:   7  06:06:44  -5.49  -3.63  -544.302268    2             
iter:   8  06:07:34  -5.34  -3.76  -544.301755    3             
iter:   9  06:08:23  -6.01  -3.98  -544.301291    2             
iter:  10  06:09:13  -6.10  -4.10  -544.301065    2             
iter:  11  06:10:02  -6.46  -4.25  -544.301022    2             
iter:  12  06:10:51  -7.18  -4.42  -544.301026    2             
iter:  13  06:11:41  -6.69  -4.48  -544.301118    2             
iter:  14  06:12:30  -7.37  -4.55  -544.301045    2             
iter:  15  06:13:20  -7.85  -4.71  -544.301051    2             

Converged after 15 iterations.

Dipole moment: (93.557617, -18.550657, 1.010862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.620555
Potential:     +915.546752
External:        +0.000000
XC:            -256.630787
Entropy (-ST):   -1.013491
Local:          +21.910284
--------------------------
Free energy:   -544.807797
Extrapolated:  -544.301051

Fermi level: -1.89747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.01622    0.38315
  0   593     -1.96934    0.33616
  0   594     -1.88376    0.23289
  0   595     -1.86257    0.20682

  1   592     -2.02527    0.39106
  1   593     -2.01881    0.38545
  1   594     -1.97540    0.34277
  1   595     -1.85047    0.19231


No gap

Forces in eV/Ang:
  0 Cu    0.00088   -0.00675    0.03484
  1 Cu   -0.00838    0.00163    0.05372
  2 Cu    0.00001   -0.00587    0.03944
  3 Cu    0.00182    0.00205    0.03201
  4 Cu   -0.00612   -0.02465   -0.07635
  5 Cu   -0.00693    0.01525    0.06978
  6 Cu   -0.00451   -0.01492   -0.04903
  7 Cu   -0.02456   -0.01192   -0.05880
  8 Cu    0.01013   -0.01364   -0.02411
  9 Cu   -0.00766    0.01388    0.02050
 10 Cu   -0.00035   -0.00281   -0.00923
 11 Cu    0.00151    0.00210    0.00403
 12 Cu    0.00644    0.00392   -0.01018
 13 Cu   -0.00335   -0.00150   -0.01225
 14 Cu   -0.01286   -0.00335    0.01279
 15 Cu    0.01176    0.02785   -0.00904
 16 Cu    0.00005    0.00502    0.04869
 17 Cu    0.00942    0.00040    0.03853
 18 Cu    0.00554    0.00000    0.03567
 19 Cu   -0.00995   -0.00050    0.04076
 20 Cu   -0.01320   -0.04064   -0.00447
 21 Cu   -0.00325    0.01239   -0.04433
 22 Cu   -0.01417    0.02049   -0.05265
 23 Cu   -0.00517    0.00767   -0.00584
 24 Cu   -0.01382    0.00307    0.00114
 25 Cu   -0.00217   -0.00867   -0.00958
 26 Cu    0.00336    0.00813   -0.00462
 27 Cu    0.00210    0.02038    0.01399
 28 Cu   -0.00024    0.00200    0.00213
 29 Cu   -0.00950    0.00956   -0.00944
 30 Cu    0.00232   -0.00272    0.05065
 31 Cu    0.00888   -0.00085    0.04515
 32 Cu    0.00690   -0.00117   -0.08592
 33 Cu    0.00374   -0.02363   -0.08394
 34 Cu   -0.00407   -0.00047   -0.00268
 35 Cu   -0.00324   -0.00080    0.00836
 36 Cu    0.01502   -0.00372   -0.00385
 37 Cu    0.00112    0.00324   -0.02316
 38 Cu   -0.00274    0.00112    0.04153
 39 Cu    0.00215    0.00929    0.05675
 40 Cu   -0.00278   -0.00211   -0.06149
 41 Cu   -0.00342   -0.01110   -0.04136
 42 Cu    0.00721    0.00768   -0.02413
 43 Cu   -0.00200    0.00913    0.00184
 44 Cu   -0.00173   -0.00345   -0.01077
 45 Cu    0.00608   -0.01461   -0.00212
 46 Cu   -0.00282   -0.00052   -0.01849
 47 Cu   -0.00799   -0.02451   -0.01572
 48 H     0.08296   -0.11394   -0.01011
 49 H     0.02361    0.04204   -0.04668
 50 H     0.06943    0.00247   -0.02059
 51 H     0.01241   -0.00715    0.01931
 52 H    -0.01942   -0.01990    0.21929
 53 H     0.01520   -0.00333   -0.00495
 54 H     0.00843    0.01152   -0.08408
 55 H    -0.06876   -0.11526   -0.08896
 56 H    -0.11694    0.10305   -0.07506
 57 H     0.06059   -0.06945   -0.00095
 58 H     0.06729   -0.08501    0.14865
 59 H    -0.10031   -0.05602    0.07261
 60 H     0.16732   -0.01279   -0.01029
 61 H     0.03318   -0.00531   -0.15007
 62 H    -0.14188   -0.23644    0.04858
 63 H     0.00622    0.01068   -0.14323
 64 H    -0.01269   -0.02154   -0.00308
 65 H     0.01547   -0.01462    0.01517
 66 O    -0.10862   -0.01026    0.10739
 67 O     0.02824    0.06138   -0.25139
 68 O     0.15901    0.21998    0.10289
 69 O     0.11562    0.01441    0.21855
 70 O     0.07002    0.03761   -0.19292
 71 O    -0.24102    0.01297    0.17792
 72 O     0.01316   -0.00246    0.08261
 73 O    -0.03316    0.05024   -0.01511
 74 Cu    0.00206   -0.00460    0.03734
 75 Cu   -0.00893    0.00053    0.05198
 76 Cu   -0.00121   -0.00498    0.04055
 77 Cu    0.00064    0.00165    0.02989
 78 Cu   -0.01786   -0.02241   -0.07089
 79 Cu   -0.00536    0.01968    0.05674
 80 Cu   -0.00268   -0.02410   -0.06401
 81 Cu   -0.02539   -0.00846   -0.06083
 82 Cu    0.01449   -0.01400   -0.01695
 83 Cu   -0.00242    0.01658    0.01805
 84 Cu    0.00655   -0.00471   -0.01064
 85 Cu    0.00042    0.00147    0.00187
 86 Cu    0.00366    0.01973   -0.00833
 87 Cu   -0.01417   -0.01326   -0.01030
 88 Cu   -0.00676   -0.00554    0.02105
 89 Cu    0.01112    0.01990   -0.00848
 90 Cu   -0.00076    0.00333    0.04884
 91 Cu    0.00970    0.00166    0.03979
 92 Cu    0.00442    0.00133    0.03700
 93 Cu   -0.00952   -0.00046    0.04491
 94 Cu   -0.01066   -0.03776   -0.00141
 95 Cu    0.00137    0.01587   -0.05396
 96 Cu   -0.01537    0.01992   -0.06593
 97 Cu   -0.00473    0.01002   -0.00526
 98 Cu   -0.01265    0.00161    0.00149
 99 Cu   -0.00374   -0.00367   -0.00021
100 Cu   -0.00139    0.00629    0.00196
101 Cu    0.00218    0.01097   -0.00859
102 Cu   -0.00285    0.00446    0.00397
103 Cu   -0.00580    0.00870   -0.00859
104 Cu    0.00062   -0.00211    0.05075
105 Cu    0.00839    0.00012    0.04392
106 Cu    0.01131   -0.00231   -0.07337
107 Cu   -0.00245   -0.01580   -0.07954
108 Cu   -0.00679   -0.00094   -0.00725
109 Cu   -0.00720   -0.00154   -0.00210
110 Cu    0.00530   -0.00962    0.00093
111 Cu   -0.00098   -0.00126   -0.01442
112 Cu   -0.00262    0.00170    0.03977
113 Cu    0.00082    0.00657    0.05550
114 Cu   -0.00452   -0.01419   -0.05591
115 Cu   -0.00104   -0.00617   -0.05037
116 Cu    0.00310    0.00581   -0.01976
117 Cu    0.00211    0.01128   -0.01078
118 Cu    0.00391   -0.00898   -0.01090
119 Cu    0.00571   -0.01134    0.01380
120 Cu   -0.00053    0.01084   -0.01166
121 Cu    0.00108   -0.02355   -0.01090
122 H     0.02716   -0.02055   -0.02503
123 H     0.00159   -0.00150   -0.06922
124 H    -0.06430    0.01534    0.03739
125 H     0.01204   -0.02468   -0.04201
126 H    -0.03651    0.01387    0.17399
127 H    -0.00235    0.04400   -0.06634
128 H    -0.11697   -0.20141   -0.06909
129 H    -0.03263    0.01679   -0.00088
130 H    -0.02953   -0.09720   -0.06076
131 H    -0.01078    0.00050   -0.16724
132 H     0.23564   -0.02345   -0.09245
133 H     0.07885   -0.01998    0.02427
134 H    -0.01458   -0.00867    0.23821
135 H     0.00443   -0.04091    0.01884
136 H    -0.00841   -0.00168   -0.07024
137 H    -0.04541   -0.13709   -0.04972
138 H     0.00036   -0.01118    0.00510
139 O    -0.12485    0.14895    0.06053
140 O     0.01449   -0.00466   -0.17708
141 O    -0.04376   -0.01972    0.08179
142 O     0.23991    0.18673    0.03919
143 O    -0.00699    0.10703    0.17006
144 O    -0.06324    0.00275   -0.27789
145 O    -0.02853    0.05171    0.04373
146 O    -0.25018    0.16070    0.17789
147 H     0.01975   -0.02369    0.03078
148 H     0.01893   -0.02441    0.03311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143291    1.478753   14.203913    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441821    3.688083   14.181577    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735860    1.477340   14.206921    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010742    3.694619   14.188524    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280869    4.440933   16.345236    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988176    2.196512   16.338898    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696990    4.441085   16.270304    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427377    2.197604   16.299901    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724119    5.928945   14.197922    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010711    8.146271   14.192255    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.287421    5.908901   14.211919    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578817    8.152074   14.181313    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576270    6.651431   16.265814    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284190    8.851451   16.292651    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998436    6.650754   16.315750    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294028    1.466116   14.188720    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578928    3.702874   14.187116    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165797    4.443751   16.261078    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580315    2.199455   16.319468    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157192    5.927210   14.186483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438998    8.146639   14.188388    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715861    8.879278   16.277517    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429864    6.664623   16.312188    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142806    8.879260   16.280122    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354346    1.777931   19.756057    ( 0.0000,  0.0000,  0.0000)
  49 H      7.564964    2.653014   18.598597    ( 0.0000,  0.0000,  0.0000)
  50 H      6.144780    2.370366   20.119538    ( 0.0000,  0.0000,  0.0000)
  51 H      3.067336    4.542767   19.690471    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207916    4.513370   18.579709    ( 0.0000,  0.0000,  0.0000)
  53 H      0.823891    4.005673   19.686604    ( 0.0000,  0.0000,  0.0000)
  54 H      1.442683    4.894063   18.538475    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726309    1.431573   20.038045    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652937    3.175522   20.040042    ( 0.0000,  0.0000,  0.0000)
  57 H      0.382465    6.179442   19.665357    ( 0.0000,  0.0000,  0.0000)
  58 H      7.573677    6.860737   18.575701    ( 0.0000,  0.0000,  0.0000)
  59 H      6.795240    6.822976   19.996017    ( 0.0000,  0.0000,  0.0000)
  60 H      3.066528    9.043800   19.669522    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217614    8.896147   18.584139    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807271    8.460774   19.706217    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365634    9.363174   18.550814    ( 0.0000,  0.0000,  0.0000)
  64 H      4.886344    5.944802   20.281723    ( 0.0000,  0.0000,  0.0000)
  65 H      4.830120    7.523099   20.289118    ( 0.0000,  0.0000,  0.0000)
  66 O      7.691075    2.593167   19.601392    ( 0.0000,  0.0000,  0.0000)
  67 O      4.077804    4.447362   19.582702    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347625    0.396898   19.562801    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157072    2.311374   20.426492    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748662    6.863377   19.568634    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078640    8.977160   19.582241    ( 0.0000,  0.0000,  0.0000)
  72 O      1.388646    4.846337   19.550859    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360353    6.748699   20.640055    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852200    1.480250   14.200728    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149035    3.688769   14.183377    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445617    1.477654   14.206286    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724916    3.693244   14.181766    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995114    4.441359   16.335849    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695363    2.194366   16.334466    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412029    4.441372   16.249313    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136319    2.198627   16.301726    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438767    5.931802   14.193034    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724018    8.148428   14.192207    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.002995    5.909582   14.212780    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291587    8.150754   14.185286    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290142    6.650052   16.283434    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997442    8.847171   16.301325    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712049    6.653128   16.314953    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006363    1.463036   14.190159    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292033    3.699935   14.182134    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877036    4.443120   16.277797    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292457    2.196895   16.317587    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868955    5.924162   14.190313    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150481    8.149387   14.183680    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426720    8.879887   16.278289    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144192    6.669495   16.299888    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852617    8.881660   16.271838    ( 0.0000,  0.0000,  0.0000)
 122 H      8.221861    1.721691   19.706944    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027967    2.612789   18.645684    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623026    2.513007   20.219269    ( 0.0000,  0.0000,  0.0000)
 125 H     10.225171    4.641650   19.869167    ( 0.0000,  0.0000,  0.0000)
 126 H     11.627553    4.483537   18.537967    ( 0.0000,  0.0000,  0.0000)
 127 H      8.634683    3.901577   19.971618    ( 0.0000,  0.0000,  0.0000)
 128 H     12.313153    1.603741   20.114940    ( 0.0000,  0.0000,  0.0000)
 129 H     12.022479    3.568341   19.917309    ( 0.0000,  0.0000,  0.0000)
 130 H      8.665902    5.574969   19.919923    ( 0.0000,  0.0000,  0.0000)
 131 H     15.079382    7.062572   18.555280    ( 0.0000,  0.0000,  0.0000)
 132 H     13.829819    6.733741   20.070838    ( 0.0000,  0.0000,  0.0000)
 133 H     10.769988    8.953573   19.658728    ( 0.0000,  0.0000,  0.0000)
 134 H     11.935856    8.894598   18.578270    ( 0.0000,  0.0000,  0.0000)
 135 H      8.563540    8.359127   19.668892    ( 0.0000,  0.0000,  0.0000)
 136 H      9.140430    9.280700   18.525991    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360114    5.820172   20.029230    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345115    7.528992   20.088570    ( 0.0000,  0.0000,  0.0000)
 139 O     15.217166    2.617051   19.634560    ( 0.0000,  0.0000,  0.0000)
 140 O     11.555580    4.511268   19.547731    ( 0.0000,  0.0000,  0.0000)
 141 O      9.111087    0.309079   19.538714    ( 0.0000,  0.0000,  0.0000)
 142 O     12.636437    2.494323   20.453537    ( 0.0000,  0.0000,  0.0000)
 143 O     15.198972    7.001603   19.562948    ( 0.0000,  0.0000,  0.0000)
 144 O     11.788736    8.892878   19.581536    ( 0.0000,  0.0000,  0.0000)
 145 O      9.185406    4.727767   20.244191    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830872    6.658615   20.433847    ( 0.0000,  0.0000,  0.0000)
 147 H      6.297691    2.936399   17.234222    ( 0.0000,  0.0000,  0.0000)
 148 H     13.999639    2.936380   17.219498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:14:45  -3.52   +inf  -544.342190    3             
iter:   2  06:15:34  -4.35  -3.09  -544.331689    3             
iter:   3  06:16:24  -5.10  -3.18  -544.320518    3             
iter:   4  06:17:13  -4.75  -3.39  -544.315621    3             
iter:   5  06:18:03  -5.15  -3.55  -544.314147    3             
iter:   6  06:18:52  -5.42  -3.66  -544.313125    3             
iter:   7  06:19:42  -5.78  -3.81  -544.312879    2             
iter:   8  06:20:31  -5.77  -3.95  -544.312466    3             
iter:   9  06:21:20  -6.31  -4.16  -544.312407    2             
iter:  10  06:22:10  -6.47  -4.26  -544.312490    2             
iter:  11  06:22:59  -7.10  -4.39  -544.312429    2             
iter:  12  06:23:49  -6.77  -4.45  -544.312461    2             
iter:  13  06:24:38  -7.45  -4.55  -544.312424    1             

Converged after 13 iterations.

Dipole moment: (93.719448, -18.215884, 0.999046) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.015634
Potential:     +916.549205
External:        +0.000000
XC:            -256.229166
Entropy (-ST):   -1.013634
Local:          +21.889987
--------------------------
Free energy:   -544.819241
Extrapolated:  -544.312424

Fermi level: -1.90203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02062    0.38300
  0   593     -1.97365    0.33588
  0   594     -1.88814    0.23266
  0   595     -1.86717    0.20686

  1   592     -2.02984    0.39106
  1   593     -2.02293    0.38505
  1   594     -1.97986    0.34266
  1   595     -1.85438    0.19153


No gap

Forces in eV/Ang:
  0 Cu    0.00150   -0.00632    0.03502
  1 Cu   -0.00786    0.00209    0.05362
  2 Cu   -0.00024   -0.00514    0.03971
  3 Cu    0.00165    0.00252    0.03251
  4 Cu   -0.00796   -0.02266   -0.07208
  5 Cu   -0.00557    0.01415    0.06476
  6 Cu   -0.00502   -0.01336   -0.04703
  7 Cu   -0.02398   -0.01135   -0.05907
  8 Cu    0.00254   -0.00844    0.00006
  9 Cu   -0.00406    0.01556    0.01064
 10 Cu    0.00578    0.00427   -0.00107
 11 Cu   -0.00278   -0.00241    0.00366
 12 Cu   -0.00121    0.00778   -0.01101
 13 Cu   -0.00934    0.00123   -0.01200
 14 Cu   -0.00611    0.00101    0.00534
 15 Cu    0.00397    0.00882   -0.01168
 16 Cu    0.00042    0.00497    0.04796
 17 Cu    0.00935   -0.00027    0.03753
 18 Cu    0.00621   -0.00030    0.03523
 19 Cu   -0.00903   -0.00117    0.04041
 20 Cu   -0.01400   -0.03962   -0.00325
 21 Cu   -0.00636    0.01238   -0.04333
 22 Cu   -0.01715    0.02026   -0.05422
 23 Cu   -0.00074   -0.00138   -0.00961
 24 Cu   -0.00452    0.00327   -0.00051
 25 Cu    0.00909   -0.00911   -0.00551
 26 Cu   -0.00298    0.00294   -0.00379
 27 Cu    0.00259    0.01089    0.00039
 28 Cu   -0.00336   -0.00378   -0.00510
 29 Cu   -0.00566    0.00638   -0.00377
 30 Cu    0.00266   -0.00271    0.05016
 31 Cu    0.00901   -0.00032    0.04468
 32 Cu    0.00513   -0.00071   -0.09043
 33 Cu    0.00224   -0.02024   -0.08329
 34 Cu   -0.00157    0.00099   -0.00267
 35 Cu    0.00245   -0.01023    0.00484
 36 Cu    0.00840   -0.00000   -0.00320
 37 Cu   -0.00035   -0.00243   -0.02837
 38 Cu   -0.00332    0.00049    0.04132
 39 Cu    0.00246    0.00875    0.05669
 40 Cu   -0.00319   -0.00053   -0.05946
 41 Cu   -0.00464   -0.00973   -0.03985
 42 Cu    0.00460    0.00727   -0.01929
 43 Cu    0.00428    0.00373    0.00027
 44 Cu   -0.00008   -0.00737   -0.01756
 45 Cu    0.00354   -0.00483    0.00504
 46 Cu    0.00104   -0.00096   -0.00640
 47 Cu   -0.00242   -0.00788   -0.00855
 48 H     0.00879   -0.00878   -0.01228
 49 H     0.01446    0.03870   -0.02158
 50 H     0.03796    0.01310   -0.01741
 51 H    -0.00371   -0.00284    0.00794
 52 H     0.00070   -0.00612    0.03994
 53 H     0.02195    0.01205   -0.01069
 54 H     0.00540    0.00368   -0.01591
 55 H    -0.02111   -0.02569   -0.01311
 56 H    -0.03438    0.03593   -0.01914
 57 H     0.00817    0.00167   -0.00107
 58 H     0.03332   -0.06471    0.01517
 59 H    -0.02174   -0.03514    0.01757
 60 H     0.01252   -0.00011   -0.00081
 61 H     0.00583    0.00047   -0.02588
 62 H    -0.01572   -0.02311    0.00914
 63 H     0.00157    0.00232   -0.01550
 64 H     0.00301    0.00562    0.00455
 65 H    -0.00833    0.01873   -0.00263
 66 O    -0.02145   -0.01163    0.04508
 67 O     0.01540    0.01347   -0.05281
 68 O     0.00992    0.00763   -0.00354
 69 O    -0.00548   -0.02115    0.03743
 70 O     0.00844   -0.04022    0.01352
 71 O    -0.02095    0.00762    0.01375
 72 O     0.00238   -0.01342    0.00391
 73 O    -0.00060   -0.01711   -0.00653
 74 Cu    0.00222   -0.00416    0.03677
 75 Cu   -0.00896    0.00122    0.05173
 76 Cu   -0.00131   -0.00463    0.03996
 77 Cu    0.00076    0.00235    0.02941
 78 Cu   -0.01846   -0.02074   -0.07025
 79 Cu   -0.00330    0.01798    0.04961
 80 Cu   -0.00309   -0.02396   -0.06314
 81 Cu   -0.02353   -0.00859   -0.06238
 82 Cu    0.00422   -0.00516    0.00487
 83 Cu   -0.00404    0.01514    0.01079
 84 Cu    0.00655    0.00371   -0.00172
 85 Cu   -0.00504   -0.00076    0.00420
 86 Cu    0.00054    0.00782   -0.00881
 87 Cu   -0.00723   -0.00273   -0.00647
 88 Cu   -0.00059    0.00023    0.00860
 89 Cu    0.00625    0.00462   -0.01310
 90 Cu   -0.00151    0.00279    0.04855
 91 Cu    0.00892    0.00085    0.03923
 92 Cu    0.00471    0.00111    0.03578
 93 Cu   -0.00987   -0.00139    0.04401
 94 Cu   -0.01127   -0.03754    0.00165
 95 Cu   -0.00100    0.01575   -0.05289
 96 Cu   -0.01873    0.01962   -0.06431
 97 Cu   -0.00039   -0.00020   -0.00809
 98 Cu   -0.00700    0.00275   -0.00034
 99 Cu    0.00701   -0.00458   -0.00213
100 Cu   -0.00554    0.00126    0.00035
101 Cu    0.00469    0.00756   -0.00362
102 Cu   -0.00335   -0.00165   -0.00478
103 Cu   -0.00312    0.00645   -0.00567
104 Cu    0.00009   -0.00164    0.05042
105 Cu    0.00783    0.00068    0.04418
106 Cu    0.00977   -0.00198   -0.07648
107 Cu   -0.00320   -0.01183   -0.08024
108 Cu   -0.00625    0.00059   -0.00696
109 Cu    0.00002   -0.00706   -0.00026
110 Cu    0.00396    0.00003   -0.00573
111 Cu   -0.00259   -0.00165   -0.01907
112 Cu   -0.00267    0.00165    0.03868
113 Cu    0.00084    0.00587    0.05460
114 Cu   -0.00447   -0.01186   -0.05735
115 Cu   -0.00143   -0.00490   -0.05047
116 Cu    0.00172    0.00582   -0.01882
117 Cu    0.00659    0.00353   -0.00567
118 Cu    0.00215   -0.00866   -0.01905
119 Cu    0.00631   -0.00325    0.00731
120 Cu    0.00348    0.00342   -0.00467
121 Cu    0.00114   -0.00895   -0.00977
122 H    -0.00812    0.00324   -0.01037
123 H    -0.00051    0.01200   -0.02565
124 H     0.02546    0.00293   -0.00047
125 H    -0.00214   -0.00963   -0.00919
126 H    -0.03077    0.01075    0.05250
127 H     0.00417    0.01948   -0.00575
128 H    -0.02687   -0.03598   -0.00612
129 H     0.00891   -0.00199    0.00560
130 H    -0.01581   -0.03222   -0.01421
131 H     0.00089   -0.00071   -0.03023
132 H     0.05194   -0.00654   -0.01511
133 H     0.02117   -0.01267    0.00582
134 H     0.00828   -0.00221    0.02153
135 H     0.01751   -0.01717    0.00847
136 H    -0.00274   -0.01027   -0.02267
137 H    -0.01230   -0.03773   -0.00452
138 H    -0.01077    0.01496   -0.00424
139 O    -0.00918    0.02107    0.00079
140 O    -0.02784    0.01346   -0.03674
141 O    -0.03350   -0.02965    0.03146
142 O    -0.00350    0.01522   -0.00925
143 O     0.02415    0.00189    0.01576
144 O    -0.02141    0.00535   -0.02436
145 O    -0.02067    0.00470   -0.02253
146 O    -0.02019    0.00864    0.03323
147 H     0.01160   -0.01604    0.01999
148 H     0.01342   -0.01659    0.01740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142866    1.477739   14.205495    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442305    3.689029   14.181280    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736701    1.477860   14.207200    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011090    3.693687   14.188521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280151    4.442309   16.343916    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985941    2.197313   16.337743    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696933    4.441474   16.269177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.426398    2.197221   16.298301    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726069    5.927935   14.196514    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011082    8.145796   14.191791    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290480    5.907178   14.211627    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578829    8.151275   14.180934    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577989    6.651965   16.265714    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283700    8.850301   16.290571    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999042    6.651258   16.315544    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293742    1.465815   14.188262    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579701    3.700715   14.187183    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166216    4.443756   16.259277    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578504    2.199252   16.316628    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159864    5.926902   14.186027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439802    8.145481   14.186357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716177    8.879386   16.278106    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431484    6.665055   16.312333    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143066    8.879246   16.279822    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352573    1.778964   19.752649    ( 0.0000,  0.0000,  0.0000)
  49 H      7.575567    2.662850   18.595452    ( 0.0000,  0.0000,  0.0000)
  50 H      6.146126    2.372761   20.112143    ( 0.0000,  0.0000,  0.0000)
  51 H      3.068276    4.540875   19.689655    ( 0.0000,  0.0000,  0.0000)
  52 H      4.209945    4.511445   18.580471    ( 0.0000,  0.0000,  0.0000)
  53 H      0.828476    4.007186   19.684356    ( 0.0000,  0.0000,  0.0000)
  54 H      1.445495    4.894141   18.537414    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724942    1.430812   20.038438    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652229    3.178451   20.040301    ( 0.0000,  0.0000,  0.0000)
  57 H      0.384478    6.180316   19.665704    ( 0.0000,  0.0000,  0.0000)
  58 H      7.580665    6.845539   18.579315    ( 0.0000,  0.0000,  0.0000)
  59 H      6.792390    6.815929   19.997521    ( 0.0000,  0.0000,  0.0000)
  60 H      3.067380    9.044891   19.669072    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218503    8.896890   18.582806    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806497    8.461138   19.707138    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365365    9.363556   18.551491    ( 0.0000,  0.0000,  0.0000)
  64 H      4.885374    5.944673   20.281495    ( 0.0000,  0.0000,  0.0000)
  65 H      4.830439    7.524880   20.288684    ( 0.0000,  0.0000,  0.0000)
  66 O      7.693201    2.595105   19.603095    ( 0.0000,  0.0000,  0.0000)
  67 O      4.077389    4.447141   19.580763    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348144    0.397216   19.560779    ( 0.0000,  0.0000,  0.0000)
  69 O      5.159415    2.311082   20.424411    ( 0.0000,  0.0000,  0.0000)
  70 O      7.749066    6.849641   19.573767    ( 0.0000,  0.0000,  0.0000)
  71 O      4.078378    8.979268   19.581797    ( 0.0000,  0.0000,  0.0000)
  72 O      1.390867    4.843893   19.549813    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360865    6.748849   20.639857    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.851341    1.479769   14.203218    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148723    3.689422   14.183698    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445733    1.478456   14.207078    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724655    3.692792   14.182004    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.994855    4.441792   16.333308    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.693945    2.195253   16.333958    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412032    4.441685   16.249031    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.135454    2.198015   16.300758    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440303    5.930956   14.191988    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723570    8.148268   14.191654    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005859    5.908601   14.212008    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291627    8.149978   14.184809    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291966    6.650433   16.282746    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996991    8.846159   16.298839    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712391    6.653434   16.314159    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005350    1.462999   14.189087    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292994    3.698389   14.181507    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877215    4.443485   16.276628    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290826    2.196773   16.314803    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871461    5.923553   14.190206    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150775    8.148471   14.181879    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427102    8.880104   16.279119    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145788    6.669925   16.300811    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852800    8.881398   16.271555    ( 0.0000,  0.0000,  0.0000)
 122 H      8.218282    1.721930   19.706360    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027950    2.617195   18.642509    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623902    2.512194   20.216569    ( 0.0000,  0.0000,  0.0000)
 125 H     10.220685    4.642256   19.876910    ( 0.0000,  0.0000,  0.0000)
 126 H     11.617961    4.487224   18.543942    ( 0.0000,  0.0000,  0.0000)
 127 H      8.633461    3.900773   19.983965    ( 0.0000,  0.0000,  0.0000)
 128 H     12.310704    1.600070   20.115552    ( 0.0000,  0.0000,  0.0000)
 129 H     12.024048    3.569408   19.918417    ( 0.0000,  0.0000,  0.0000)
 130 H      8.659748    5.575048   19.930798    ( 0.0000,  0.0000,  0.0000)
 131 H     15.080638    7.061921   18.555479    ( 0.0000,  0.0000,  0.0000)
 132 H     13.831005    6.732498   20.072103    ( 0.0000,  0.0000,  0.0000)
 133 H     10.771691    8.950418   19.658453    ( 0.0000,  0.0000,  0.0000)
 134 H     11.939319    8.894532   18.578261    ( 0.0000,  0.0000,  0.0000)
 135 H      8.566702    8.353453   19.671052    ( 0.0000,  0.0000,  0.0000)
 136 H      9.141463    9.273709   18.524701    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360539    5.818862   20.030210    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346167    7.529912   20.089133    ( 0.0000,  0.0000,  0.0000)
 139 O     15.217734    2.618336   19.630752    ( 0.0000,  0.0000,  0.0000)
 140 O     11.552899    4.513019   19.551253    ( 0.0000,  0.0000,  0.0000)
 141 O      9.107672    0.302650   19.541495    ( 0.0000,  0.0000,  0.0000)
 142 O     12.636656    2.495690   20.451200    ( 0.0000,  0.0000,  0.0000)
 143 O     15.201892    7.000751   19.562178    ( 0.0000,  0.0000,  0.0000)
 144 O     11.789105    8.892197   19.582322    ( 0.0000,  0.0000,  0.0000)
 145 O      9.183560    4.727555   20.248258    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832493    6.657012   20.433201    ( 0.0000,  0.0000,  0.0000)
 147 H      6.296880    2.936258   17.233789    ( 0.0000,  0.0000,  0.0000)
 148 H     14.000165    2.936330   17.218277    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:26:03  -3.84   +inf  -544.324268    3             
iter:   2  06:26:53  -5.01  -3.37  -544.319038    3             
iter:   3  06:27:42  -5.37  -3.49  -544.317358    3             
iter:   4  06:28:31  -5.19  -3.53  -544.315935    3             
iter:   5  06:29:21  -5.56  -3.71  -544.315070    2             
iter:   6  06:30:10  -5.73  -3.88  -544.314856    3             
iter:   7  06:31:00  -6.19  -3.99  -544.314640    2             
iter:   8  06:31:49  -5.89  -4.12  -544.314518    2             
iter:   9  06:32:38  -6.39  -4.23  -544.314414    2             
iter:  10  06:33:28  -7.12  -4.43  -544.314359    2             
iter:  11  06:34:17  -6.84  -4.45  -544.314417    2             
iter:  12  06:35:06  -7.21  -4.64  -544.314438    2             
iter:  13  06:35:56  -7.54  -4.74  -544.314412    2             

Converged after 13 iterations.

Dipole moment: (93.689317, -18.402984, 1.002272) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.649882
Potential:     +916.282301
External:        +0.000000
XC:            -256.349103
Entropy (-ST):   -1.013409
Local:          +21.908976
--------------------------
Free energy:   -544.821117
Extrapolated:  -544.314412

Fermi level: -1.90086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.01956    0.38310
  0   593     -1.97302    0.33649
  0   594     -1.88696    0.23265
  0   595     -1.86543    0.20617

  1   592     -2.02879    0.39117
  1   593     -2.02200    0.38527
  1   594     -1.97900    0.34300
  1   595     -1.85347    0.19186


No gap

Forces in eV/Ang:
  0 Cu    0.00138   -0.00734    0.03333
  1 Cu   -0.00842    0.00213    0.05347
  2 Cu   -0.00035   -0.00650    0.03742
  3 Cu    0.00193    0.00275    0.03094
  4 Cu   -0.00686   -0.02153   -0.07237
  5 Cu   -0.00573    0.01670    0.06489
  6 Cu   -0.00539   -0.01279   -0.04643
  7 Cu   -0.02315   -0.01097   -0.05977
  8 Cu    0.00582   -0.00458   -0.01517
  9 Cu   -0.00396    0.00408    0.00590
 10 Cu   -0.00058   -0.00090   -0.00584
 11 Cu    0.00152    0.00199    0.00060
 12 Cu    0.00585   -0.00248   -0.00502
 13 Cu    0.00234   -0.00045   -0.00610
 14 Cu   -0.00385   -0.00268    0.00829
 15 Cu    0.00523    0.01248   -0.00174
 16 Cu   -0.00066    0.00540    0.04872
 17 Cu    0.00871   -0.00018    0.03775
 18 Cu    0.00574    0.00059    0.03496
 19 Cu   -0.01020   -0.00099    0.03988
 20 Cu   -0.01449   -0.04115   -0.00419
 21 Cu   -0.00360    0.01063   -0.04447
 22 Cu   -0.01571    0.01815   -0.05253
 23 Cu    0.00270    0.00186   -0.00477
 24 Cu   -0.00327    0.00200   -0.00002
 25 Cu   -0.00079   -0.00348   -0.00428
 26 Cu   -0.00218    0.00481   -0.00255
 27 Cu   -0.00038    0.00721    0.00464
 28 Cu   -0.00201    0.00563   -0.00124
 29 Cu   -0.00168    0.00256   -0.00768
 30 Cu    0.00158   -0.00319    0.04994
 31 Cu    0.00788   -0.00026    0.04512
 32 Cu    0.00492    0.00052   -0.08762
 33 Cu    0.00318   -0.02102   -0.08199
 34 Cu   -0.00203   -0.00116   -0.00249
 35 Cu   -0.00134    0.00064    0.00126
 36 Cu    0.00233   -0.00376    0.00529
 37 Cu   -0.00253    0.00420   -0.00968
 38 Cu   -0.00316    0.00177    0.04078
 39 Cu    0.00217    0.00859    0.05523
 40 Cu   -0.00554   -0.00297   -0.06582
 41 Cu   -0.00197   -0.01183   -0.04664
 42 Cu    0.00548    0.00643   -0.02553
 43 Cu   -0.00621    0.00222   -0.00291
 44 Cu    0.00089    0.00124   -0.00523
 45 Cu    0.00203   -0.00232    0.00070
 46 Cu   -0.00239   -0.00133   -0.00796
 47 Cu   -0.00378   -0.00827   -0.00800
 48 H     0.02362   -0.02872   -0.02004
 49 H     0.03258    0.02797    0.11810
 50 H     0.01814   -0.00344   -0.01176
 51 H    -0.05093    0.00378    0.00016
 52 H     0.00293    0.00004   -0.04368
 53 H    -0.05967   -0.10832    0.00922
 54 H     0.00538    0.00139   -0.01059
 55 H     0.00382   -0.00238   -0.01388
 56 H    -0.00202   -0.02335    0.00021
 57 H     0.03535   -0.03450   -0.00306
 58 H     0.03155   -0.07407    0.03759
 59 H    -0.00138   -0.03794    0.00533
 60 H    -0.02687    0.00273   -0.00256
 61 H    -0.00277    0.00660    0.00937
 62 H     0.01026    0.01023   -0.00810
 63 H     0.00187    0.00138   -0.10202
 64 H     0.01732    0.03804    0.01609
 65 H     0.01948   -0.02081    0.01292
 66 O    -0.08798    0.02826   -0.12155
 67 O     0.07176    0.00219    0.05197
 68 O    -0.00881   -0.01573    0.12013
 69 O    -0.03980    0.04209    0.03051
 70 O    -0.02297    0.00253   -0.01295
 71 O     0.01927   -0.01114   -0.00846
 72 O     0.09186    0.13532   -0.01079
 73 O    -0.06058   -0.00598   -0.03505
 74 Cu    0.00316   -0.00522    0.03587
 75 Cu   -0.00793    0.00109    0.05165
 76 Cu   -0.00171   -0.00546    0.03923
 77 Cu    0.00105    0.00233    0.02925
 78 Cu   -0.01785   -0.01928   -0.06746
 79 Cu   -0.00461    0.02132    0.05250
 80 Cu   -0.00381   -0.02184   -0.06253
 81 Cu   -0.02395   -0.00807   -0.06380
 82 Cu    0.01021   -0.00636   -0.01292
 83 Cu    0.00041    0.00707    0.00907
 84 Cu    0.00232   -0.00017   -0.00550
 85 Cu    0.00002    0.00186    0.00230
 86 Cu    0.00402    0.00553   -0.00247
 87 Cu   -0.00041   -0.00484   -0.00550
 88 Cu   -0.00104   -0.00238    0.00988
 89 Cu    0.00645    0.01161   -0.00658
 90 Cu   -0.00053    0.00387    0.04883
 91 Cu    0.00945    0.00084    0.03852
 92 Cu    0.00548    0.00206    0.03660
 93 Cu   -0.00881   -0.00111    0.04367
 94 Cu   -0.01151   -0.03887   -0.00115
 95 Cu    0.00194    0.01413   -0.05333
 96 Cu   -0.01695    0.01853   -0.06552
 97 Cu    0.00109    0.00033   -0.00143
 98 Cu   -0.00449    0.00141   -0.00096
 99 Cu   -0.00439   -0.00388   -0.00213
100 Cu   -0.00540    0.00502   -0.00220
101 Cu   -0.00196    0.00390   -0.00007
102 Cu    0.00110    0.00746    0.00510
103 Cu    0.00042    0.00094   -0.00450
104 Cu    0.00064   -0.00264    0.04949
105 Cu    0.00792    0.00078    0.04324
106 Cu    0.00969   -0.00141   -0.07607
107 Cu   -0.00297   -0.01319   -0.07639
108 Cu   -0.00333    0.00128   -0.00376
109 Cu   -0.00583   -0.00134   -0.00261
110 Cu    0.00086   -0.00267    0.00343
111 Cu   -0.00043   -0.00178   -0.00929
112 Cu   -0.00296    0.00233    0.03963
113 Cu    0.00133    0.00589    0.05434
114 Cu   -0.00716   -0.01435   -0.06099
115 Cu    0.00113   -0.00748   -0.05637
116 Cu    0.00290    0.00428   -0.02154
117 Cu   -0.00420    0.00404   -0.00457
118 Cu    0.00238   -0.00200   -0.00415
119 Cu    0.00221   -0.00283    0.00573
120 Cu   -0.00156    0.00043   -0.00699
121 Cu    0.00235   -0.00978   -0.00533
122 H     0.01206   -0.03463   -0.00368
123 H    -0.00085    0.00621   -0.04319
124 H     0.00360    0.00427   -0.00430
125 H     0.01675   -0.00762   -0.02518
126 H    -0.02066    0.00508   -0.03352
127 H    -0.01558   -0.02266   -0.02817
128 H     0.02453    0.10431    0.03797
129 H    -0.00589    0.00319   -0.00611
130 H    -0.02836   -0.00822   -0.03718
131 H     0.00391   -0.00415   -0.05374
132 H     0.05300   -0.01126   -0.02294
133 H    -0.02804   -0.00974    0.00668
134 H    -0.00378   -0.00108    0.05476
135 H    -0.05261   -0.11079    0.02285
136 H    -0.01861   -0.02768    0.11575
137 H    -0.02291   -0.05175   -0.01777
138 H     0.01201   -0.03171    0.00768
139 O    -0.04227    0.04510    0.03949
140 O     0.00340   -0.00218    0.05504
141 O     0.03400    0.08657   -0.12851
142 O    -0.01963   -0.12219   -0.04076
143 O    -0.02371    0.05087    0.06086
144 O     0.03154    0.00918   -0.06417
145 O    -0.01054    0.01927    0.00436
146 O    -0.05746    0.08189    0.05062
147 H     0.01183   -0.01454    0.01457
148 H     0.00962   -0.01400    0.01283

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142637    1.474497   14.207897    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443276    3.691893   14.181103    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738799    1.479051   14.207202    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012272    3.691474   14.188344    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279243    4.445700   16.339361    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980605    2.199309   16.333648    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696790    4.442186   16.267088    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.424629    2.197321   16.293939    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731462    5.925552   14.192463    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011759    8.144714   14.190633    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298615    5.902483   14.210162    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579103    8.149692   14.179779    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582781    6.654166   16.265638    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282656    8.848070   16.285086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000731    6.652880   16.314090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293042    1.464912   14.186551    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581952    3.695169   14.187198    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167694    4.443307   16.255302    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574009    2.199057   16.307680    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166462    5.926365   14.184730    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442080    8.142457   14.180808    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717234    8.879344   16.279617    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435757    6.665980   16.311783    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143904    8.878242   16.278293    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347485    1.781687   19.740131    ( 0.0000,  0.0000,  0.0000)
  49 H      7.598127    2.690654   18.595238    ( 0.0000,  0.0000,  0.0000)
  50 H      6.149083    2.378417   20.091936    ( 0.0000,  0.0000,  0.0000)
  51 H      3.069192    4.536913   19.686879    ( 0.0000,  0.0000,  0.0000)
  52 H      4.215239    4.506223   18.578042    ( 0.0000,  0.0000,  0.0000)
  53 H      0.834759    4.003638   19.678873    ( 0.0000,  0.0000,  0.0000)
  54 H      1.451583    4.895009   18.533319    ( 0.0000,  0.0000,  0.0000)
  55 H      4.719801    1.427645   20.038606    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648469    3.182781   20.041868    ( 0.0000,  0.0000,  0.0000)
  57 H      0.391585    6.179848   19.666261    ( 0.0000,  0.0000,  0.0000)
  58 H      7.600492    6.802962   18.590241    ( 0.0000,  0.0000,  0.0000)
  59 H      6.785022    6.796061   20.002144    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065322    9.047174   19.667574    ( 0.0000,  0.0000,  0.0000)
  61 H      4.220031    8.898646   18.580979    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804612    8.463224   19.709366    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364601    9.364128   18.545905    ( 0.0000,  0.0000,  0.0000)
  64 H      4.884236    5.946655   20.281923    ( 0.0000,  0.0000,  0.0000)
  65 H      4.832097    7.527815   20.288684    ( 0.0000,  0.0000,  0.0000)
  66 O      7.687307    2.600470   19.597095    ( 0.0000,  0.0000,  0.0000)
  67 O      4.077765    4.447847   19.580775    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347941    0.396943   19.563332    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162627    2.314213   20.422481    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748410    6.818056   19.587373    ( 0.0000,  0.0000,  0.0000)
  71 O      4.080084    8.982490   19.578515    ( 0.0000,  0.0000,  0.0000)
  72 O      1.401626    4.847397   19.546346    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357948    6.748532   20.637024    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.850521    1.477825   14.208149    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148172    3.691809   14.185354    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446317    1.480390   14.208376    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724172    3.691810   14.182638    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995066    4.443513   16.326350    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.690536    2.197069   16.332019    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412475    4.442264   16.249535    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.134271    2.197438   16.297574    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.444619    5.928865   14.189184    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722059    8.147866   14.190309    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.013145    5.905794   14.209711    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291535    8.148349   14.183594    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296881    6.651873   16.281106    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996309    8.844303   16.293110    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713741    6.654377   16.311675    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.002586    1.462882   14.185768    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.295193    3.694262   14.179445    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878002    4.444038   16.273896    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287007    2.196285   16.306526    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.877998    5.922409   14.189499    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152066    8.145821   14.176978    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428499    8.880336   16.281832    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.150313    6.671135   16.302252    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854079    8.879732   16.270095    ( 0.0000,  0.0000,  0.0000)
 122 H      8.203874    1.721414   19.702525    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028122    2.630198   18.630173    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627352    2.510711   20.206814    ( 0.0000,  0.0000,  0.0000)
 125 H     10.215949    4.640240   19.889429    ( 0.0000,  0.0000,  0.0000)
 126 H     11.592930    4.495156   18.557320    ( 0.0000,  0.0000,  0.0000)
 127 H      8.628045    3.898351   20.006932    ( 0.0000,  0.0000,  0.0000)
 128 H     12.305010    1.598943   20.119651    ( 0.0000,  0.0000,  0.0000)
 129 H     12.028891    3.567894   19.921786    ( 0.0000,  0.0000,  0.0000)
 130 H      8.642917    5.573377   19.950535    ( 0.0000,  0.0000,  0.0000)
 131 H     15.083615    7.060394   18.551297    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838303    6.728417   20.073094    ( 0.0000,  0.0000,  0.0000)
 133 H     10.772912    8.942857   19.658225    ( 0.0000,  0.0000,  0.0000)
 134 H     11.947253    8.894671   18.580845    ( 0.0000,  0.0000,  0.0000)
 135 H      8.570215    8.333423   19.678303    ( 0.0000,  0.0000,  0.0000)
 136 H      9.141632    9.256576   18.528905    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360252    5.811960   20.032112    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349606    7.528450   20.091724    ( 0.0000,  0.0000,  0.0000)
 139 O     15.216864    2.622318   19.621230    ( 0.0000,  0.0000,  0.0000)
 140 O     11.545106    4.516743   19.563819    ( 0.0000,  0.0000,  0.0000)
 141 O      9.099477    0.295431   19.540361    ( 0.0000,  0.0000,  0.0000)
 142 O     12.636085    2.487894   20.441826    ( 0.0000,  0.0000,  0.0000)
 143 O     15.207117    7.002585   19.564914    ( 0.0000,  0.0000,  0.0000)
 144 O     11.791428    8.891955   19.581492    ( 0.0000,  0.0000,  0.0000)
 145 O      9.179984    4.727140   20.254147    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831779    6.658237   20.434233    ( 0.0000,  0.0000,  0.0000)
 147 H      6.295436    2.935071   17.233206    ( 0.0000,  0.0000,  0.0000)
 148 H     14.002245    2.935214   17.216054    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:37:21  -2.98   +inf  -544.461820    4             
iter:   2  06:38:10  -3.66  -2.74  -544.390336    3             
iter:   3  06:38:59  -4.34  -2.87  -544.333594    3             
iter:   4  06:39:49  -4.48  -3.11  -544.319163    3             
iter:   5  06:40:38  -4.56  -3.32  -544.314677    3             
iter:   6  06:41:27  -5.11  -3.42  -544.313940    2             
iter:   7  06:42:17  -5.32  -3.50  -544.311154    3             
iter:   8  06:43:06  -5.22  -3.74  -544.310802    2             
iter:   9  06:43:55  -5.88  -3.90  -544.310647    2             
iter:  10  06:44:45  -5.59  -3.85  -544.310591    3             
iter:  11  06:45:34  -6.81  -4.10  -544.310441    2             
iter:  12  06:46:23  -6.24  -4.27  -544.310500    2             
iter:  13  06:47:13  -6.45  -4.27  -544.310422    2             
iter:  14  06:48:02  -6.86  -4.49  -544.310291    2             
iter:  15  06:48:51  -7.19  -4.66  -544.310288    2             
iter:  16  06:49:41  -7.56  -4.81  -544.310293    2             

Converged after 16 iterations.

Dipole moment: (93.666953, -18.648007, 1.005432) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.602746
Potential:     +916.198811
External:        +0.000000
XC:            -256.302964
Entropy (-ST):   -1.012949
Local:          +21.903080
--------------------------
Free energy:   -544.816767
Extrapolated:  -544.310293

Fermi level: -1.89929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.01810    0.38320
  0   593     -1.97298    0.33816
  0   594     -1.88555    0.23286
  0   595     -1.86258    0.20463

  1   592     -2.02785    0.39171
  1   593     -2.02051    0.38535
  1   594     -1.97830    0.34393
  1   595     -1.85256    0.19263


No gap

Forces in eV/Ang:
  0 Cu    0.00114   -0.00644    0.03461
  1 Cu   -0.00867    0.00225    0.05452
  2 Cu   -0.00042   -0.00555    0.03898
  3 Cu    0.00189    0.00266    0.03271
  4 Cu   -0.00834   -0.02192   -0.07551
  5 Cu   -0.00635    0.02107    0.06373
  6 Cu   -0.00405   -0.01244   -0.05211
  7 Cu   -0.02555   -0.01238   -0.06516
  8 Cu    0.01374    0.00089   -0.04380
  9 Cu   -0.00167   -0.02432   -0.00673
 10 Cu   -0.02267   -0.01821   -0.01573
 11 Cu    0.00530    0.01513   -0.00982
 12 Cu    0.01495   -0.03167    0.02185
 13 Cu    0.03653   -0.00164    0.01631
 14 Cu   -0.00040    0.00279    0.01325
 15 Cu    0.00323    0.00924    0.01007
 16 Cu   -0.00040    0.00514    0.04962
 17 Cu    0.00889   -0.00053    0.03910
 18 Cu    0.00564   -0.00012    0.03578
 19 Cu   -0.00978   -0.00115    0.04077
 20 Cu   -0.01419   -0.04398   -0.00707
 21 Cu    0.00404    0.00766   -0.05163
 22 Cu   -0.00891    0.01369   -0.05437
 23 Cu    0.00359    0.01258    0.01399
 24 Cu   -0.00369   -0.00467   -0.00312
 25 Cu   -0.02378    0.01808   -0.00033
 26 Cu    0.00482    0.00317   -0.00516
 27 Cu   -0.00838   -0.00411    0.00711
 28 Cu    0.00333    0.02367    0.01077
 29 Cu    0.00084   -0.00594   -0.01463
 30 Cu    0.00174   -0.00272    0.05095
 31 Cu    0.00855   -0.00019    0.04623
 32 Cu    0.01064    0.00154   -0.08636
 33 Cu    0.00842   -0.02715   -0.08360
 34 Cu   -0.00132   -0.01000   -0.00837
 35 Cu   -0.00467    0.02949   -0.01519
 36 Cu   -0.00971    0.00300    0.01618
 37 Cu   -0.00383    0.00961    0.03028
 38 Cu   -0.00334    0.00109    0.04175
 39 Cu    0.00195    0.00845    0.05607
 40 Cu   -0.00939   -0.00335   -0.07587
 41 Cu    0.00290   -0.01264   -0.06059
 42 Cu    0.00820    0.00445   -0.03837
 43 Cu   -0.02802    0.00471    0.00060
 44 Cu   -0.00006    0.01942    0.02871
 45 Cu   -0.00859   -0.00232   -0.01793
 46 Cu   -0.00977   -0.00332   -0.01564
 47 Cu    0.00070   -0.00835   -0.00274
 48 H     0.06405   -0.08041   -0.01034
 49 H    -0.01654    0.00440   -0.10503
 50 H    -0.13212   -0.01845    0.04911
 51 H    -0.10439    0.02921   -0.00787
 52 H    -0.02592    0.00219    0.05178
 53 H     0.07229    0.10756   -0.00446
 54 H     0.01978    0.02233   -0.01151
 55 H     0.10149    0.15597    0.03377
 56 H     0.04469   -0.07921    0.01834
 57 H    -0.00579    0.03336   -0.00763
 58 H    -0.01001   -0.05752    0.02409
 59 H     0.01135   -0.02563   -0.01828
 60 H     0.08198   -0.00698   -0.02013
 61 H     0.00115    0.00878   -0.04061
 62 H    -0.00603   -0.03356   -0.00933
 63 H    -0.00310   -0.02930    0.16597
 64 H    -0.07830   -0.07319   -0.04664
 65 H    -0.00740   -0.01077   -0.01426
 66 O     0.03097   -0.02866    0.14570
 67 O     0.16656   -0.01319   -0.04599
 68 O     0.03257    0.07710   -0.17767
 69 O    -0.04611   -0.07252   -0.09173
 70 O    -0.00223    0.06058   -0.03267
 71 O    -0.11780   -0.00029    0.08902
 72 O    -0.07023   -0.13583    0.01296
 73 O     0.07906    0.09236    0.05970
 74 Cu    0.00262   -0.00436    0.03724
 75 Cu   -0.00837    0.00114    0.05301
 76 Cu   -0.00144   -0.00449    0.04081
 77 Cu    0.00088    0.00229    0.03140
 78 Cu   -0.02086   -0.01928   -0.06546
 79 Cu   -0.00643    0.02675    0.05641
 80 Cu   -0.00587   -0.02012   -0.07008
 81 Cu   -0.03015   -0.00890   -0.07026
 82 Cu    0.02476   -0.01104   -0.05703
 83 Cu    0.01016   -0.01441   -0.01084
 84 Cu   -0.01392   -0.01873   -0.02026
 85 Cu    0.00722    0.01089   -0.00971
 86 Cu    0.01284   -0.00619    0.01746
 87 Cu    0.02169   -0.00928    0.00600
 88 Cu   -0.00003    0.00303    0.01252
 89 Cu    0.00355    0.01617    0.01073
 90 Cu   -0.00047    0.00329    0.04975
 91 Cu    0.00947    0.00057    0.03968
 92 Cu    0.00500    0.00137    0.03798
 93 Cu   -0.00893   -0.00131    0.04449
 94 Cu   -0.01297   -0.03930   -0.00507
 95 Cu    0.00708    0.01119   -0.05930
 96 Cu   -0.01084    0.01619   -0.07135
 97 Cu    0.00047    0.00851    0.01382
 98 Cu    0.00308   -0.00421   -0.00167
 99 Cu   -0.02760    0.01023    0.00442
100 Cu    0.00029    0.00884   -0.00410
101 Cu   -0.01321   -0.00521    0.00657
102 Cu    0.00767    0.01688    0.01885
103 Cu    0.01142   -0.00650   -0.00809
104 Cu    0.00055   -0.00199    0.05084
105 Cu    0.00806    0.00090    0.04458
106 Cu    0.01285   -0.00115   -0.07832
107 Cu    0.00213   -0.01938   -0.07265
108 Cu    0.00839   -0.00798    0.00125
109 Cu   -0.00841    0.01613   -0.00644
110 Cu   -0.00776   -0.00127    0.02124
111 Cu    0.00598   -0.00191    0.01694
112 Cu   -0.00275    0.00170    0.04099
113 Cu    0.00107    0.00572    0.05510
114 Cu   -0.01052   -0.01601   -0.06911
115 Cu    0.00380   -0.00905   -0.06874
116 Cu    0.00588    0.00094   -0.02987
117 Cu   -0.02706    0.00957   -0.00414
118 Cu    0.00426    0.01392    0.02646
119 Cu   -0.00656   -0.00365   -0.01519
120 Cu   -0.00923   -0.00391   -0.01588
121 Cu    0.00323   -0.00824   -0.00861
122 H    -0.00090    0.00652   -0.03804
123 H     0.01312   -0.01063    0.03452
124 H    -0.13580   -0.05220    0.00794
125 H     0.03980    0.00961   -0.03363
126 H     0.01499   -0.00272   -0.09718
127 H     0.00773   -0.02404   -0.05744
128 H    -0.03636   -0.17175   -0.10134
129 H    -0.08271    0.02560   -0.02446
130 H    -0.01615    0.03869   -0.08145
131 H     0.02896   -0.00935    0.15723
132 H    -0.09045    0.02327    0.02452
133 H     0.02695    0.00798   -0.02329
134 H    -0.01948    0.00171   -0.02216
135 H     0.03455    0.09629   -0.03015
136 H    -0.03616   -0.01527   -0.05853
137 H    -0.00604    0.08842    0.03534
138 H    -0.02285    0.01442   -0.03755
139 O    -0.07948    0.11995   -0.02465
140 O     0.12212   -0.08762    0.08349
141 O    -0.09501   -0.16422    0.11766
142 O     0.21218    0.30104    0.10430
143 O    -0.05550   -0.04698   -0.15773
144 O    -0.06029    0.00287    0.04120
145 O    -0.04482   -0.06891    0.10610
146 O     0.13212   -0.14699   -0.01680
147 H     0.00707   -0.00639   -0.01459
148 H     0.00203   -0.00683    0.00114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142776    1.476459   14.206443    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442688    3.690159   14.181211    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737529    1.478330   14.207201    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011557    3.692813   14.188451    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279793    4.443647   16.342118    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.983834    2.198101   16.336127    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696877    4.441755   16.268352    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.425700    2.197260   16.296579    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728198    5.926995   14.194915    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011349    8.145369   14.191334    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293691    5.905325   14.211049    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578938    8.150650   14.180478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579881    6.652834   16.265684    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283288    8.849420   16.288406    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999709    6.651898   16.314970    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293466    1.465459   14.187586    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580590    3.698525   14.187189    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166800    4.443579   16.257708    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576729    2.199175   16.313095    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162469    5.926690   14.185515    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440702    8.144287   14.184166    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716594    8.879369   16.278703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433171    6.665420   16.312116    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143397    8.878849   16.279218    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350564    1.780039   19.747707    ( 0.0000,  0.0000,  0.0000)
  49 H      7.584474    2.673827   18.595367    ( 0.0000,  0.0000,  0.0000)
  50 H      6.147293    2.374994   20.104166    ( 0.0000,  0.0000,  0.0000)
  51 H      3.068637    4.539311   19.688559    ( 0.0000,  0.0000,  0.0000)
  52 H      4.212035    4.509383   18.579512    ( 0.0000,  0.0000,  0.0000)
  53 H      0.830957    4.005785   19.682191    ( 0.0000,  0.0000,  0.0000)
  54 H      1.447899    4.894484   18.535798    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722913    1.429562   20.038504    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650745    3.180160   20.040920    ( 0.0000,  0.0000,  0.0000)
  57 H      0.387283    6.180131   19.665924    ( 0.0000,  0.0000,  0.0000)
  58 H      7.588492    6.828731   18.583628    ( 0.0000,  0.0000,  0.0000)
  59 H      6.789481    6.808086   19.999346    ( 0.0000,  0.0000,  0.0000)
  60 H      3.066568    9.045792   19.668481    ( 0.0000,  0.0000,  0.0000)
  61 H      4.219107    8.897584   18.582085    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805753    8.461961   19.708018    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365063    9.363782   18.549286    ( 0.0000,  0.0000,  0.0000)
  64 H      4.884925    5.945456   20.281664    ( 0.0000,  0.0000,  0.0000)
  65 H      4.831094    7.526039   20.288684    ( 0.0000,  0.0000,  0.0000)
  66 O      7.690874    2.597223   19.600727    ( 0.0000,  0.0000,  0.0000)
  67 O      4.077538    4.447420   19.580768    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348064    0.397108   19.561787    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160683    2.312318   20.423649    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748807    6.837172   19.579138    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079052    8.980540   19.580502    ( 0.0000,  0.0000,  0.0000)
  72 O      1.395115    4.845276   19.548445    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359713    6.748724   20.638739    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.851017    1.479001   14.205165    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148505    3.690364   14.184352    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445963    1.479220   14.207591    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724464    3.692404   14.182254    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.994938    4.442472   16.330561    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.692599    2.195970   16.333192    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412207    4.441914   16.249230    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.134987    2.197787   16.299501    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442007    5.930131   14.190881    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722973    8.148109   14.191123    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008735    5.907493   14.211101    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291591    8.149335   14.184330    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293907    6.651001   16.282098    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996722    8.845426   16.296577    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712924    6.653806   16.313178    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004259    1.462953   14.187777    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293862    3.696760   14.180693    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877526    4.443704   16.275550    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289318    2.196580   16.311536    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874041    5.923101   14.189927    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151285    8.147425   14.179944    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427654    8.880196   16.280190    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147574    6.670403   16.301380    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.853305    8.880740   16.270979    ( 0.0000,  0.0000,  0.0000)
 122 H      8.212594    1.721726   19.704846    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028018    2.622329   18.637639    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625264    2.511609   20.212718    ( 0.0000,  0.0000,  0.0000)
 125 H     10.218816    4.641460   19.881852    ( 0.0000,  0.0000,  0.0000)
 126 H     11.608079    4.490356   18.549223    ( 0.0000,  0.0000,  0.0000)
 127 H      8.631323    3.899817   19.993032    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308456    1.599625   20.117170    ( 0.0000,  0.0000,  0.0000)
 129 H     12.025959    3.568810   19.919747    ( 0.0000,  0.0000,  0.0000)
 130 H      8.653103    5.574388   19.938590    ( 0.0000,  0.0000,  0.0000)
 131 H     15.081814    7.061318   18.553828    ( 0.0000,  0.0000,  0.0000)
 132 H     13.833886    6.730887   20.072494    ( 0.0000,  0.0000,  0.0000)
 133 H     10.772173    8.947433   19.658363    ( 0.0000,  0.0000,  0.0000)
 134 H     11.942451    8.894587   18.579281    ( 0.0000,  0.0000,  0.0000)
 135 H      8.568088    8.345545   19.673915    ( 0.0000,  0.0000,  0.0000)
 136 H      9.141530    9.266945   18.526361    ( 0.0000,  0.0000,  0.0000)
 137 H     12.360426    5.816137   20.030961    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347525    7.529335   20.090156    ( 0.0000,  0.0000,  0.0000)
 139 O     15.217390    2.619908   19.626993    ( 0.0000,  0.0000,  0.0000)
 140 O     11.549822    4.514490   19.556214    ( 0.0000,  0.0000,  0.0000)
 141 O      9.104436    0.299800   19.541048    ( 0.0000,  0.0000,  0.0000)
 142 O     12.636430    2.492612   20.447499    ( 0.0000,  0.0000,  0.0000)
 143 O     15.203955    7.001475   19.563258    ( 0.0000,  0.0000,  0.0000)
 144 O     11.790022    8.892102   19.581994    ( 0.0000,  0.0000,  0.0000)
 145 O      9.182148    4.727391   20.250583    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832211    6.657496   20.433608    ( 0.0000,  0.0000,  0.0000)
 147 H      6.296310    2.935790   17.233559    ( 0.0000,  0.0000,  0.0000)
 148 H     14.000986    2.935889   17.217399    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:51:06  -3.42   +inf  -544.387167    3             
iter:   2  06:51:55  -3.97  -2.92  -544.354861    3             
iter:   3  06:52:44  -4.70  -3.03  -544.326786    3             
iter:   4  06:53:34  -4.92  -3.33  -544.321515    3             
iter:   5  06:54:23  -4.92  -3.54  -544.318946    3             
iter:   6  06:55:12  -5.60  -3.60  -544.318336    2             
iter:   7  06:56:01  -5.59  -3.72  -544.317790    3             
iter:   8  06:56:51  -5.84  -4.01  -544.318087    2             
iter:   9  06:57:40  -6.44  -4.10  -544.318108    2             
iter:  10  06:58:29  -5.94  -4.05  -544.317671    3             
iter:  11  06:59:18  -7.35  -4.25  -544.317643    2             
iter:  12  07:00:08  -6.74  -4.51  -544.317588    2             
iter:  13  07:00:57  -6.89  -4.48  -544.317654    2             
iter:  14  07:01:46  -7.32  -4.76  -544.317636    2             
iter:  15  07:02:36  -7.62  -4.88  -544.317645    2             

Converged after 15 iterations.

Dipole moment: (93.684739, -18.502498, 1.004004) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.819128
Potential:     +916.417512
External:        +0.000000
XC:            -256.316813
Entropy (-ST):   -1.013225
Local:          +21.907396
--------------------------
Free energy:   -544.824258
Extrapolated:  -544.317645

Fermi level: -1.90012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.01887    0.38315
  0   593     -1.97290    0.33717
  0   594     -1.88624    0.23268
  0   595     -1.86421    0.20560

  1   592     -2.02832    0.39140
  1   593     -2.02130    0.38531
  1   594     -1.97856    0.34332
  1   595     -1.85297    0.19213


No gap

Forces in eV/Ang:
  0 Cu    0.00188   -0.00725    0.03383
  1 Cu   -0.00784    0.00225    0.05410
  2 Cu   -0.00039   -0.00631    0.03847
  3 Cu    0.00227    0.00288    0.03266
  4 Cu   -0.00775   -0.02167   -0.07258
  5 Cu   -0.00596    0.01896    0.06626
  6 Cu   -0.00495   -0.01261   -0.04913
  7 Cu   -0.02430   -0.01123   -0.06139
  8 Cu    0.00986   -0.00229   -0.02684
  9 Cu   -0.00301   -0.00685    0.00116
 10 Cu   -0.01069   -0.00784   -0.01034
 11 Cu    0.00170    0.00809   -0.00325
 12 Cu    0.00887   -0.01545    0.00344
 13 Cu    0.01812    0.00038    0.00399
 14 Cu   -0.00115    0.00051    0.00626
 15 Cu    0.00532    0.01079   -0.00152
 16 Cu   -0.00018    0.00528    0.04894
 17 Cu    0.00933   -0.00042    0.03748
 18 Cu    0.00607    0.00061    0.03574
 19 Cu   -0.00980   -0.00114    0.03997
 20 Cu   -0.01444   -0.04246   -0.00523
 21 Cu   -0.00062    0.00924   -0.04676
 22 Cu   -0.01324    0.01611   -0.05353
 23 Cu    0.00201    0.00616    0.00403
 24 Cu   -0.00521   -0.00135   -0.00142
 25 Cu   -0.01113    0.00474   -0.00227
 26 Cu    0.00112    0.00344   -0.00433
 27 Cu   -0.00360    0.00319    0.00300
 28 Cu    0.00154    0.01280    0.00741
 29 Cu   -0.00078   -0.00129   -0.01370
 30 Cu    0.00199   -0.00297    0.04999
 31 Cu    0.00820   -0.00021    0.04541
 32 Cu    0.00742    0.00116   -0.08772
 33 Cu    0.00579   -0.02335   -0.08126
 34 Cu   -0.00286   -0.00443   -0.00573
 35 Cu   -0.00270    0.01307   -0.00441
 36 Cu   -0.00129   -0.00007    0.00427
 37 Cu   -0.00200    0.00643    0.00827
 38 Cu   -0.00304    0.00189    0.04195
 39 Cu    0.00244    0.00830    0.05559
 40 Cu   -0.00718   -0.00320   -0.06845
 41 Cu   -0.00001   -0.01226   -0.05087
 42 Cu    0.00665    0.00508   -0.02933
 43 Cu   -0.01406    0.00313   -0.00130
 44 Cu    0.00070    0.00828    0.00865
 45 Cu   -0.00222   -0.00317   -0.01050
 46 Cu   -0.00383   -0.00263   -0.01601
 47 Cu   -0.00109   -0.00835   -0.00884
 48 H     0.04067   -0.04938   -0.01429
 49 H     0.00711    0.01350    0.02750
 50 H    -0.04181   -0.01088    0.01537
 51 H    -0.07262    0.01418   -0.00260
 52 H    -0.00937    0.00121   -0.00596
 53 H    -0.00879   -0.02260    0.00434
 54 H     0.00972    0.00919   -0.01101
 55 H     0.04366    0.06168    0.00533
 56 H     0.01715   -0.04730    0.00703
 57 H     0.01772   -0.00752   -0.00487
 58 H     0.01267   -0.06189    0.02878
 59 H     0.00359   -0.03154   -0.00313
 60 H     0.01681   -0.00133   -0.00897
 61 H    -0.00110    0.00748   -0.01002
 62 H     0.00406   -0.00768   -0.00873
 63 H    -0.00003   -0.01086    0.00537
 64 H    -0.01938   -0.00558   -0.00847
 65 H     0.00893   -0.01699    0.00257
 66 O    -0.03584    0.00695   -0.01025
 67 O     0.10961   -0.01125    0.01361
 68 O     0.00758    0.02106    0.00289
 69 O    -0.04703   -0.00529   -0.01847
 70 O    -0.00288    0.00178   -0.02555
 71 O    -0.03217   -0.00036    0.03420
 72 O     0.02754    0.02365    0.00284
 73 O    -0.00266    0.03740    0.00220
 74 Cu    0.00261   -0.00519    0.03566
 75 Cu   -0.00855    0.00112    0.05202
 76 Cu   -0.00159   -0.00536    0.03913
 77 Cu    0.00075    0.00237    0.03008
 78 Cu   -0.01951   -0.01924   -0.06640
 79 Cu   -0.00551    0.02397    0.05453
 80 Cu   -0.00450   -0.02091   -0.06504
 81 Cu   -0.02663   -0.00831   -0.06566
 82 Cu    0.01764   -0.00828   -0.03061
 83 Cu    0.00473   -0.00149    0.00120
 84 Cu   -0.00437   -0.00836   -0.01064
 85 Cu    0.00281    0.00570   -0.00295
 86 Cu    0.00623   -0.00037    0.00522
 87 Cu    0.00668   -0.00705   -0.00175
 88 Cu   -0.00185   -0.00115    0.00963
 89 Cu    0.00589    0.01256    0.00005
 90 Cu   -0.00108    0.00368    0.04954
 91 Cu    0.00938    0.00066    0.03942
 92 Cu    0.00476    0.00212    0.03678
 93 Cu   -0.00969   -0.00123    0.04377
 94 Cu   -0.01200   -0.03946   -0.00182
 95 Cu    0.00414    0.01298   -0.05523
 96 Cu   -0.01452    0.01755   -0.06674
 97 Cu    0.00066    0.00416    0.00487
 98 Cu   -0.00192   -0.00079   -0.00057
 99 Cu   -0.01347    0.00200   -0.00058
100 Cu   -0.00246    0.00622   -0.00350
101 Cu   -0.00626    0.00022    0.00103
102 Cu    0.00165    0.01170    0.00773
103 Cu    0.00339   -0.00126   -0.00749
104 Cu    0.00002   -0.00240    0.05010
105 Cu    0.00754    0.00090    0.04434
106 Cu    0.01128   -0.00125   -0.07600
107 Cu   -0.00063   -0.01588   -0.07535
108 Cu    0.00121   -0.00283   -0.00145
109 Cu   -0.00582    0.00618   -0.00455
110 Cu   -0.00255   -0.00354    0.00699
111 Cu    0.00074   -0.00176   -0.00180
112 Cu   -0.00279    0.00243    0.03970
113 Cu    0.00101    0.00567    0.05344
114 Cu   -0.00854   -0.01478   -0.06429
115 Cu    0.00229   -0.00811   -0.06079
116 Cu    0.00433    0.00241   -0.02501
117 Cu   -0.01282    0.00608   -0.00347
118 Cu    0.00416    0.00475    0.00906
119 Cu   -0.00232   -0.00202   -0.00593
120 Cu   -0.00451   -0.00033   -0.01391
121 Cu    0.00317   -0.00867   -0.00462
122 H     0.00792   -0.01773   -0.01570
123 H     0.00472   -0.00201   -0.01143
124 H    -0.05223   -0.01666    0.00207
125 H     0.02753   -0.00085   -0.03013
126 H    -0.00258    0.00108   -0.06139
127 H    -0.00687   -0.02394   -0.04379
128 H     0.00271   -0.00201   -0.01783
129 H    -0.03564    0.01139   -0.01278
130 H    -0.02360    0.01329   -0.05863
131 H     0.01343   -0.00662    0.03034
132 H    -0.00595    0.00202   -0.00347
133 H    -0.00672   -0.00246   -0.00477
134 H    -0.01125   -0.00024    0.02416
135 H    -0.01755   -0.02614    0.00124
136 H    -0.02667   -0.02044    0.04670
137 H    -0.01552    0.00427    0.00346
138 H    -0.00188   -0.01436   -0.01007
139 O    -0.05407    0.07706    0.01564
140 O     0.04731   -0.02946    0.06192
141 O    -0.01816   -0.02129   -0.03075
142 O     0.06794    0.05129    0.01483
143 O    -0.03605    0.00994   -0.02328
144 O    -0.00345    0.00319   -0.02172
145 O    -0.01936   -0.02414    0.06757
146 O     0.02149   -0.01059    0.02550
147 H     0.00972   -0.01129    0.00215
148 H     0.00655   -0.01087    0.00875

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143923    1.475271   14.203932    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442220    3.691017   14.181746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737060    1.478301   14.206119    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011649    3.693152   14.188183    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280662    4.442804   16.341044    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.984426    2.198572   16.335232    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696622    4.441948   16.269104    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.426351    2.198730   16.295190    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729492    5.927030   14.194115    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010649    8.145094   14.191193    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294783    5.904456   14.210130    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578859    8.150812   14.179900    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580220    6.654027   16.265540    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282746    8.850621   16.287854    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999840    6.652302   16.312944    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292833    1.464819   14.186126    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580983    3.698233   14.186446    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166719    4.443281   16.257787    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576313    2.199194   16.310216    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162707    5.927086   14.185223    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441208    8.144223   14.183444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716412    8.879378   16.278266    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433624    6.665208   16.309860    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143602    8.877610   16.277765    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350564    1.779898   19.742553    ( 0.0000,  0.0000,  0.0000)
  49 H      7.586795    2.682146   18.595742    ( 0.0000,  0.0000,  0.0000)
  50 H      6.143980    2.375343   20.101462    ( 0.0000,  0.0000,  0.0000)
  51 H      3.066286    4.539810   19.687580    ( 0.0000,  0.0000,  0.0000)
  52 H      4.212384    4.508407   18.578178    ( 0.0000,  0.0000,  0.0000)
  53 H      0.832177    4.004160   19.680843    ( 0.0000,  0.0000,  0.0000)
  54 H      1.449603    4.895894   18.532830    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724214    1.432763   20.038705    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650388    3.176841   20.041758    ( 0.0000,  0.0000,  0.0000)
  57 H      0.390029    6.180016   19.665274    ( 0.0000,  0.0000,  0.0000)
  58 H      7.593991    6.812821   18.585764    ( 0.0000,  0.0000,  0.0000)
  59 H      6.787579    6.800528   20.000238    ( 0.0000,  0.0000,  0.0000)
  60 H      3.064370    9.045988   19.667400    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218674    8.898468   18.582051    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805581    8.461990   19.707831    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364926    9.362566   18.549739    ( 0.0000,  0.0000,  0.0000)
  64 H      4.883452    5.946177   20.281344    ( 0.0000,  0.0000,  0.0000)
  65 H      4.830946    7.526850   20.288384    ( 0.0000,  0.0000,  0.0000)
  66 O      7.686975    2.595923   19.601359    ( 0.0000,  0.0000,  0.0000)
  67 O      4.083177    4.447482   19.581922    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348186    0.398806   19.560552    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157254    2.313009   20.423557    ( 0.0000,  0.0000,  0.0000)
  70 O      7.749003    6.830338   19.584128    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079239    8.980840   19.580784    ( 0.0000,  0.0000,  0.0000)
  72 O      1.399344    4.846692   19.548658    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359590    6.749598   20.638615    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852968    1.477641   14.202808    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148591    3.691614   14.185216    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445836    1.479305   14.206667    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724239    3.692835   14.182313    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995910    4.442658   16.329700    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.692785    2.195724   16.332530    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412405    4.441949   16.251063    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136254    2.199295   16.298098    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442955    5.930003   14.190503    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721937    8.148018   14.191010    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009249    5.906853   14.210327    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290905    8.149684   14.184017    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294075    6.651646   16.282028    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996506    8.846703   16.296269    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713609    6.653930   16.311697    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003324    1.462642   14.186430    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293709    3.696208   14.179572    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877269    4.443432   16.275460    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289243    2.195858   16.308501    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874563    5.923688   14.189291    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152029    8.147082   14.179272    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427853    8.880392   16.280340    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.148361    6.670466   16.299529    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854210    8.879197   16.269368    ( 0.0000,  0.0000,  0.0000)
 122 H      8.205657    1.723195   19.701554    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028420    2.625739   18.633210    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623947    2.509910   20.209996    ( 0.0000,  0.0000,  0.0000)
 125 H     10.222607    4.639352   19.879820    ( 0.0000,  0.0000,  0.0000)
 126 H     11.602146    4.491644   18.549796    ( 0.0000,  0.0000,  0.0000)
 127 H      8.629045    3.897514   19.991578    ( 0.0000,  0.0000,  0.0000)
 128 H     12.307385    1.600341   20.116734    ( 0.0000,  0.0000,  0.0000)
 129 H     12.025075    3.567648   19.919319    ( 0.0000,  0.0000,  0.0000)
 130 H      8.647072    5.575014   19.934552    ( 0.0000,  0.0000,  0.0000)
 131 H     15.083464    7.060561   18.553528    ( 0.0000,  0.0000,  0.0000)
 132 H     13.836426    6.730061   20.071465    ( 0.0000,  0.0000,  0.0000)
 133 H     10.772661    8.945729   19.657713    ( 0.0000,  0.0000,  0.0000)
 134 H     11.943217    8.894719   18.579747    ( 0.0000,  0.0000,  0.0000)
 135 H      8.568306    8.340559   19.675421    ( 0.0000,  0.0000,  0.0000)
 136 H      9.138713    9.262342   18.528566    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359278    5.814219   20.032085    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348238    7.527420   20.089971    ( 0.0000,  0.0000,  0.0000)
 139 O     15.215749    2.623943   19.625774    ( 0.0000,  0.0000,  0.0000)
 140 O     11.549794    4.514807   19.561202    ( 0.0000,  0.0000,  0.0000)
 141 O      9.098783    0.295345   19.541761    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640139    2.492365   20.447994    ( 0.0000,  0.0000,  0.0000)
 143 O     15.202837    7.002275   19.563240    ( 0.0000,  0.0000,  0.0000)
 144 O     11.788063    8.892323   19.582557    ( 0.0000,  0.0000,  0.0000)
 145 O      9.180890    4.723997   20.252329    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831995    6.656666   20.436719    ( 0.0000,  0.0000,  0.0000)
 147 H      6.297406    2.933642   17.234742    ( 0.0000,  0.0000,  0.0000)
 148 H     14.002472    2.933717   17.218927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:01  -3.74   +inf  -544.384453    3             
iter:   2  07:04:50  -3.98  -2.94  -544.357743    3             
iter:   3  07:05:39  -4.73  -3.06  -544.324623    3             
iter:   4  07:06:29  -4.97  -3.46  -544.320356    3             
iter:   5  07:07:18  -5.16  -3.69  -544.319341    3             
iter:   6  07:08:08  -5.82  -3.72  -544.318886    2             
iter:   7  07:08:57  -5.74  -3.84  -544.318141    3             
iter:   8  07:09:46  -6.26  -4.11  -544.318064    2             
iter:   9  07:10:36  -6.60  -4.17  -544.318063    2             
iter:  10  07:11:25  -6.21  -4.15  -544.318190    2             
iter:  11  07:12:14  -7.43  -4.43  -544.318087    2             

Converged after 11 iterations.

Dipole moment: (93.790379, -18.622267, 0.986633) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.700556
Potential:     +917.078058
External:        +0.000000
XC:            -256.069994
Entropy (-ST):   -1.013168
Local:          +21.880990
--------------------------
Free energy:   -544.824671
Extrapolated:  -544.318087

Fermi level: -1.90675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02557    0.38321
  0   593     -1.97949    0.33712
  0   594     -1.89305    0.23290
  0   595     -1.87048    0.20516

  1   592     -2.03510    0.39152
  1   593     -2.02759    0.38501
  1   594     -1.98573    0.34390
  1   595     -1.85951    0.19203


No gap

Forces in eV/Ang:
  0 Cu    0.00167   -0.00721    0.03445
  1 Cu   -0.00807    0.00197    0.05492
  2 Cu   -0.00040   -0.00625    0.03860
  3 Cu    0.00212    0.00252    0.03270
  4 Cu   -0.00816   -0.01987   -0.07393
  5 Cu   -0.00440    0.01729    0.05697
  6 Cu   -0.00489   -0.01221   -0.05198
  7 Cu   -0.02444   -0.01282   -0.06652
  8 Cu    0.00219    0.00515   -0.01165
  9 Cu   -0.00006   -0.00936   -0.00404
 10 Cu   -0.00604   -0.00448   -0.00386
 11 Cu    0.00046    0.00438   -0.00155
 12 Cu    0.00773   -0.01401    0.00759
 13 Cu    0.01581   -0.00292    0.00153
 14 Cu    0.00566   -0.00009    0.00172
 15 Cu    0.00154   -0.00360   -0.00281
 16 Cu   -0.00022    0.00528    0.04978
 17 Cu    0.00922   -0.00022    0.03905
 18 Cu    0.00596    0.00047    0.03613
 19 Cu   -0.00981   -0.00089    0.04086
 20 Cu   -0.01451   -0.04212   -0.00718
 21 Cu    0.00003    0.00881   -0.05131
 22 Cu   -0.01154    0.01606   -0.05707
 23 Cu   -0.00388    0.00182    0.00523
 24 Cu    0.00341    0.00010   -0.00265
 25 Cu   -0.01126    0.01084    0.00269
 26 Cu   -0.00111    0.00222   -0.00186
 27 Cu   -0.00671   -0.00143    0.00738
 28 Cu    0.00592    0.00970    0.00504
 29 Cu    0.00522   -0.00298   -0.00993
 30 Cu    0.00181   -0.00298    0.05101
 31 Cu    0.00833   -0.00032    0.04632
 32 Cu    0.00688    0.00041   -0.09296
 33 Cu    0.00715   -0.02163   -0.08595
 34 Cu    0.00360   -0.00052   -0.00017
 35 Cu   -0.00050    0.01006   -0.00475
 36 Cu   -0.00544    0.00356    0.00331
 37 Cu    0.00699    0.00038    0.01385
 38 Cu   -0.00320    0.00182    0.04199
 39 Cu    0.00218    0.00862    0.05634
 40 Cu   -0.00806   -0.00322   -0.07117
 41 Cu    0.00054   -0.01248   -0.05633
 42 Cu    0.00680    0.00512   -0.03090
 43 Cu   -0.01657    0.00079   -0.00094
 44 Cu   -0.00316    0.00604    0.00963
 45 Cu   -0.00241    0.00281   -0.00918
 46 Cu   -0.00689    0.00055   -0.01110
 47 Cu   -0.00020    0.00122   -0.01005
 48 H    -0.02466    0.06064   -0.01367
 49 H     0.00199    0.00729    0.04269
 50 H    -0.05025   -0.00349    0.03040
 51 H     0.15792   -0.00088   -0.01257
 52 H     0.00197   -0.00278    0.05467
 53 H     0.05168    0.06582   -0.00420
 54 H     0.01339    0.00860    0.07859
 55 H    -0.01403   -0.01233   -0.01806
 56 H    -0.03643    0.04395   -0.02914
 57 H    -0.03232    0.05497   -0.00001
 58 H     0.01855   -0.05938    0.10515
 59 H    -0.00653   -0.02679    0.00731
 60 H     0.09527   -0.00388   -0.00904
 61 H     0.00087    0.00507    0.00174
 62 H     0.03078    0.04394   -0.00976
 63 H     0.00399   -0.00154   -0.06073
 64 H    -0.00814    0.00972    0.00157
 65 H     0.01265   -0.01166    0.00088
 66 O    -0.09037    0.12934   -0.06283
 67 O    -0.20320    0.03396   -0.05654
 68 O    -0.03601   -0.04020    0.07484
 69 O     0.11291   -0.03650    0.05591
 70 O    -0.00835    0.00005   -0.14281
 71 O    -0.12620   -0.00876    0.01083
 72 O    -0.02615   -0.07777   -0.09736
 73 O    -0.01843    0.00642   -0.01112
 74 Cu    0.00275   -0.00516    0.03680
 75 Cu   -0.00851    0.00082    0.05299
 76 Cu   -0.00153   -0.00528    0.04035
 77 Cu    0.00082    0.00213    0.03113
 78 Cu   -0.02061   -0.01759   -0.06687
 79 Cu   -0.00381    0.02237    0.04669
 80 Cu   -0.00633   -0.02052   -0.06928
 81 Cu   -0.02764   -0.00983   -0.07113
 82 Cu    0.00547    0.00139   -0.01588
 83 Cu    0.00487   -0.00603   -0.00631
 84 Cu   -0.00271   -0.00581   -0.00744
 85 Cu    0.00295    0.00289   -0.00128
 86 Cu    0.00289   -0.01119    0.00713
 87 Cu    0.01244   -0.00184    0.00031
 88 Cu    0.00270    0.00110    0.00966
 89 Cu   -0.00674   -0.00061    0.00377
 90 Cu   -0.00087    0.00368    0.04978
 91 Cu    0.00940    0.00088    0.03984
 92 Cu    0.00490    0.00193    0.03801
 93 Cu   -0.00932   -0.00098    0.04473
 94 Cu   -0.01277   -0.03906   -0.00390
 95 Cu    0.00369    0.01244   -0.05879
 96 Cu   -0.01342    0.01814   -0.07039
 97 Cu   -0.00293    0.00073    0.00555
 98 Cu    0.00679   -0.00141   -0.00092
 99 Cu   -0.01240    0.00677    0.00374
100 Cu   -0.00215    0.00236   -0.00178
101 Cu   -0.00688   -0.00014   -0.00427
102 Cu    0.00389    0.00427    0.00588
103 Cu    0.00437    0.00043   -0.00508
104 Cu    0.00013   -0.00245    0.05060
105 Cu    0.00769    0.00075    0.04438
106 Cu    0.00972   -0.00253   -0.08263
107 Cu    0.00109   -0.01411   -0.07719
108 Cu    0.00643   -0.00030    0.00289
109 Cu   -0.00364    0.00723    0.00147
110 Cu   -0.00448    0.00103    0.00987
111 Cu    0.00145   -0.00012    0.00552
112 Cu   -0.00282    0.00223    0.04092
113 Cu    0.00105    0.00600    0.05509
114 Cu   -0.00887   -0.01464   -0.06751
115 Cu    0.00234   -0.00885   -0.06551
116 Cu    0.00466    0.00199   -0.02622
117 Cu   -0.01568    0.00265   -0.00180
118 Cu    0.00111    0.00424    0.00895
119 Cu   -0.00421   -0.00018   -0.00594
120 Cu   -0.00732   -0.00201   -0.00790
121 Cu   -0.00057    0.00781   -0.00433
122 H     0.06679   -0.12887    0.00398
123 H     0.01321    0.01468    0.07704
124 H     0.08452   -0.00955   -0.02987
125 H    -0.05066   -0.00613    0.02730
126 H    -0.00335    0.00640    0.06772
127 H     0.02685    0.00060   -0.01559
128 H     0.02224    0.02730    0.00355
129 H    -0.01590    0.00638    0.01444
130 H     0.05302   -0.10892    0.02172
131 H     0.00283    0.00046    0.02041
132 H    -0.07258   -0.00186    0.02759
133 H    -0.08209    0.00009    0.00183
134 H    -0.01955    0.00173    0.04449
135 H    -0.06148   -0.08247    0.00859
136 H    -0.03429   -0.02799    0.01804
137 H     0.00855    0.04455    0.03513
138 H    -0.00014   -0.02471    0.00732
139 O     0.04989   -0.05512   -0.09123
140 O     0.03073   -0.02929   -0.13143
141 O     0.02810    0.04604   -0.00927
142 O    -0.14031    0.00491    0.02309
143 O     0.03631   -0.07804   -0.01539
144 O     0.08833    0.00614   -0.05588
145 O    -0.03858    0.09402   -0.07493
146 O     0.07943   -0.03611   -0.07167
147 H     0.00913   -0.00726   -0.00648
148 H     0.00534   -0.00731   -0.00361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143382    1.475831   14.205117    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442441    3.690612   14.181493    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737282    1.478315   14.206630    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011605    3.692993   14.188310    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280252    4.443202   16.341551    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.984147    2.198350   16.335654    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696742    4.441857   16.268749    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.426044    2.198037   16.295846    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728882    5.927013   14.194492    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010979    8.145224   14.191259    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294268    5.904866   14.210563    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578896    8.150736   14.180173    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580060    6.653464   16.265608    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283002    8.850054   16.288114    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999778    6.652111   16.313900    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293132    1.465121   14.186815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580797    3.698371   14.186797    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166757    4.443422   16.257750    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576509    2.199185   16.311575    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162595    5.926899   14.185361    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440969    8.144254   14.183785    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716498    8.879374   16.278472    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433410    6.665308   16.310924    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143505    8.878195   16.278451    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350564    1.779965   19.744985    ( 0.0000,  0.0000,  0.0000)
  49 H      7.585700    2.678221   18.595565    ( 0.0000,  0.0000,  0.0000)
  50 H      6.145543    2.375178   20.102737    ( 0.0000,  0.0000,  0.0000)
  51 H      3.067396    4.539575   19.688042    ( 0.0000,  0.0000,  0.0000)
  52 H      4.212220    4.508868   18.578807    ( 0.0000,  0.0000,  0.0000)
  53 H      0.831601    4.004927   19.681479    ( 0.0000,  0.0000,  0.0000)
  54 H      1.448799    4.895229   18.534230    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723600    1.431252   20.038610    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650556    3.178407   20.041363    ( 0.0000,  0.0000,  0.0000)
  57 H      0.388733    6.180071   19.665581    ( 0.0000,  0.0000,  0.0000)
  58 H      7.591396    6.820328   18.584756    ( 0.0000,  0.0000,  0.0000)
  59 H      6.788477    6.804094   19.999817    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065407    9.045895   19.667910    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218878    8.898051   18.582067    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805662    8.461976   19.707919    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364991    9.363140   18.549525    ( 0.0000,  0.0000,  0.0000)
  64 H      4.884147    5.945837   20.281495    ( 0.0000,  0.0000,  0.0000)
  65 H      4.831016    7.526468   20.288525    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688815    2.596536   19.601061    ( 0.0000,  0.0000,  0.0000)
  67 O      4.080516    4.447453   19.581378    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348128    0.398005   19.561135    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158872    2.312683   20.423600    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748910    6.833563   19.581773    ( 0.0000,  0.0000,  0.0000)
  71 O      4.079150    8.980698   19.580651    ( 0.0000,  0.0000,  0.0000)
  72 O      1.397349    4.846024   19.548558    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359648    6.749185   20.638673    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852047    1.478283   14.203920    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148551    3.691024   14.184808    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445896    1.479265   14.207103    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724345    3.692632   14.182285    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995451    4.442570   16.330106    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.692697    2.195840   16.332843    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412311    4.441932   16.250198    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.135656    2.198583   16.298760    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442508    5.930063   14.190681    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722426    8.148061   14.191063    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.009006    5.907155   14.210692    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291229    8.149519   14.184164    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293996    6.651342   16.282061    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996608    8.846101   16.296415    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713286    6.653872   16.312396    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003765    1.462788   14.187066    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293781    3.696469   14.180101    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877390    4.443560   16.275502    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289279    2.196199   16.309933    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874317    5.923411   14.189591    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151678    8.147244   14.179589    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427759    8.880299   16.280269    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147990    6.670436   16.300403    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.853783    8.879925   16.270128    ( 0.0000,  0.0000,  0.0000)
 122 H      8.208930    1.722502   19.703107    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028231    2.624130   18.635300    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624568    2.510711   20.211280    ( 0.0000,  0.0000,  0.0000)
 125 H     10.220818    4.640346   19.880779    ( 0.0000,  0.0000,  0.0000)
 126 H     11.604945    4.491036   18.549526    ( 0.0000,  0.0000,  0.0000)
 127 H      8.630120    3.898601   19.992264    ( 0.0000,  0.0000,  0.0000)
 128 H     12.307891    1.600003   20.116940    ( 0.0000,  0.0000,  0.0000)
 129 H     12.025493    3.568197   19.919521    ( 0.0000,  0.0000,  0.0000)
 130 H      8.649918    5.574719   19.936457    ( 0.0000,  0.0000,  0.0000)
 131 H     15.082685    7.060918   18.553669    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835228    6.730451   20.071951    ( 0.0000,  0.0000,  0.0000)
 133 H     10.772431    8.946533   19.658020    ( 0.0000,  0.0000,  0.0000)
 134 H     11.942856    8.894657   18.579527    ( 0.0000,  0.0000,  0.0000)
 135 H      8.568204    8.342912   19.674710    ( 0.0000,  0.0000,  0.0000)
 136 H      9.140042    9.264514   18.527526    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359820    5.815124   20.031554    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347901    7.528323   20.090058    ( 0.0000,  0.0000,  0.0000)
 139 O     15.216524    2.622039   19.626349    ( 0.0000,  0.0000,  0.0000)
 140 O     11.549808    4.514657   19.558848    ( 0.0000,  0.0000,  0.0000)
 141 O      9.101450    0.297447   19.541424    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638389    2.492482   20.447760    ( 0.0000,  0.0000,  0.0000)
 143 O     15.203364    7.001898   19.563248    ( 0.0000,  0.0000,  0.0000)
 144 O     11.788987    8.892219   19.582291    ( 0.0000,  0.0000,  0.0000)
 145 O      9.181484    4.725599   20.251505    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832097    6.657057   20.435251    ( 0.0000,  0.0000,  0.0000)
 147 H      6.296889    2.934655   17.234184    ( 0.0000,  0.0000,  0.0000)
 148 H     14.001771    2.934742   17.218206    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:13:39  -4.33   +inf  -544.344961    3             
iter:   2  07:14:29  -4.38  -3.15  -544.334377    3             
iter:   3  07:15:18  -5.20  -3.26  -544.321171    3             
iter:   4  07:16:07  -5.60  -3.78  -544.320219    3             
iter:   5  07:16:57  -5.83  -4.01  -544.319606    3             
iter:   6  07:17:46  -6.37  -4.04  -544.319483    2             
iter:   7  07:18:35  -6.88  -4.14  -544.319464    2             
iter:   8  07:19:25  -6.50  -4.34  -544.319563    2             
iter:   9  07:20:14  -7.06  -4.58  -544.319614    2             
iter:  10  07:21:03  -6.87  -4.38  -544.319437    2             
iter:  11  07:21:53  -7.47  -4.78  -544.319411    2             

Converged after 11 iterations.

Dipole moment: (93.740335, -18.565936, 0.996508) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.652885
Potential:     +916.178933
External:        +0.000000
XC:            -256.256486
Entropy (-ST):   -1.013273
Local:          +21.917664
--------------------------
Free energy:   -544.826048
Extrapolated:  -544.319411

Fermi level: -1.90284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02165    0.38320
  0   593     -1.97557    0.33711
  0   594     -1.88907    0.23281
  0   595     -1.86677    0.20539

  1   592     -2.03111    0.39145
  1   593     -2.02385    0.38516
  1   594     -1.98161    0.34367
  1   595     -1.85566    0.19209


No gap

Forces in eV/Ang:
  0 Cu    0.00171   -0.00723    0.03421
  1 Cu   -0.00828    0.00172    0.05450
  2 Cu   -0.00051   -0.00656    0.03872
  3 Cu    0.00230    0.00252    0.03282
  4 Cu   -0.00800   -0.02122   -0.07365
  5 Cu   -0.00526    0.01765    0.06143
  6 Cu   -0.00505   -0.01274   -0.05027
  7 Cu   -0.02453   -0.01225   -0.06406
  8 Cu    0.00602    0.00104   -0.02105
  9 Cu   -0.00195   -0.00853   -0.00144
 10 Cu   -0.00825   -0.00643   -0.00855
 11 Cu    0.00205    0.00597   -0.00279
 12 Cu    0.00800   -0.01248    0.00765
 13 Cu    0.01518   -0.00015    0.00435
 14 Cu   -0.00157    0.00104    0.00604
 15 Cu    0.00184    0.00816    0.00155
 16 Cu   -0.00046    0.00543    0.04943
 17 Cu    0.00905    0.00010    0.03826
 18 Cu    0.00580    0.00052    0.03599
 19 Cu   -0.00997   -0.00065    0.04059
 20 Cu   -0.01468   -0.04200   -0.00631
 21 Cu   -0.00045    0.00930   -0.04919
 22 Cu   -0.01250    0.01623   -0.05512
 23 Cu   -0.00040    0.00465    0.00341
 24 Cu   -0.00067   -0.00056   -0.00311
 25 Cu   -0.01092    0.00766   -0.00105
 26 Cu    0.00025    0.00327   -0.00356
 27 Cu   -0.00457   -0.00177    0.00274
 28 Cu    0.00214    0.01023    0.00268
 29 Cu    0.00073   -0.00330   -0.00945
 30 Cu    0.00173   -0.00307    0.05060
 31 Cu    0.00826   -0.00071    0.04575
 32 Cu    0.00713    0.00063   -0.09004
 33 Cu    0.00636   -0.02305   -0.08388
 34 Cu    0.00068   -0.00264   -0.00399
 35 Cu   -0.00162    0.01124   -0.00500
 36 Cu   -0.00306    0.00149    0.00827
 37 Cu    0.00165    0.00537    0.00906
 38 Cu   -0.00292    0.00201    0.04223
 39 Cu    0.00217    0.00874    0.05610
 40 Cu   -0.00762   -0.00270   -0.07054
 41 Cu    0.00003   -0.01211   -0.05412
 42 Cu    0.00680    0.00566   -0.03091
 43 Cu   -0.01543    0.00210   -0.00152
 44 Cu   -0.00105    0.00733    0.00763
 45 Cu   -0.00255   -0.00157   -0.00877
 46 Cu   -0.00592   -0.00459   -0.00880
 47 Cu   -0.00168   -0.00430   -0.00688
 48 H     0.00556    0.00910   -0.01014
 49 H     0.00148    0.00271    0.03394
 50 H    -0.04296   -0.00759    0.02353
 51 H     0.05091    0.00499   -0.00576
 52 H     0.00014   -0.00155    0.02648
 53 H     0.02203    0.02528    0.00091
 54 H     0.01069    0.00922    0.03649
 55 H     0.01186    0.02123   -0.00790
 56 H    -0.01166    0.00453   -0.01488
 57 H    -0.00890    0.02541   -0.00237
 58 H     0.01264   -0.04971    0.06609
 59 H    -0.00162   -0.02572    0.00173
 60 H     0.05965   -0.00176   -0.00867
 61 H     0.00103    0.00645   -0.00391
 62 H     0.01817    0.01874   -0.01036
 63 H     0.00265   -0.00554   -0.02996
 64 H    -0.01155    0.00078   -0.00312
 65 H     0.01162   -0.01389    0.00199
 66 O    -0.06064    0.06592   -0.03588
 67 O    -0.04109    0.01266   -0.01594
 68 O    -0.01312   -0.01202    0.03685
 69 O     0.02967   -0.02045    0.00725
 70 O     0.00203   -0.02752   -0.08219
 71 O    -0.07745   -0.00584    0.02354
 72 O     0.00580   -0.02415   -0.04228
 73 O    -0.00967    0.01904   -0.00371
 74 Cu    0.00302   -0.00519    0.03619
 75 Cu   -0.00862    0.00054    0.05251
 76 Cu   -0.00161   -0.00522    0.03971
 77 Cu    0.00098    0.00209    0.03049
 78 Cu   -0.01993   -0.01892   -0.06685
 79 Cu   -0.00461    0.02277    0.05066
 80 Cu   -0.00527   -0.02112   -0.06719
 81 Cu   -0.02697   -0.00938   -0.06875
 82 Cu    0.01146   -0.00389   -0.02531
 83 Cu    0.00442   -0.00399   -0.00214
 84 Cu   -0.00371   -0.00698   -0.01043
 85 Cu    0.00333    0.00413   -0.00162
 86 Cu    0.00667   -0.00306    0.00869
 87 Cu    0.01042   -0.00333    0.00128
 88 Cu    0.00080    0.00086    0.00875
 89 Cu    0.00216    0.01034    0.00086
 90 Cu   -0.00099    0.00400    0.04980
 91 Cu    0.00940    0.00125    0.03981
 92 Cu    0.00489    0.00203    0.03735
 93 Cu   -0.00928   -0.00065    0.04426
 94 Cu   -0.01228   -0.03896   -0.00367
 95 Cu    0.00419    0.01309   -0.05730
 96 Cu   -0.01393    0.01816   -0.06900
 97 Cu   -0.00087    0.00266    0.00474
 98 Cu    0.00233   -0.00097   -0.00228
 99 Cu   -0.01289    0.00391    0.00103
100 Cu   -0.00216    0.00489   -0.00355
101 Cu   -0.00631   -0.00286    0.00196
102 Cu    0.00376    0.00823    0.00965
103 Cu    0.00531   -0.00327   -0.00395
104 Cu    0.00013   -0.00277    0.05047
105 Cu    0.00773    0.00034    0.04443
106 Cu    0.01059   -0.00217   -0.07948
107 Cu    0.00011   -0.01555   -0.07620
108 Cu    0.00395   -0.00148   -0.00016
109 Cu   -0.00494    0.00634   -0.00156
110 Cu   -0.00185    0.00011    0.00915
111 Cu    0.00247    0.00114    0.00365
112 Cu   -0.00258    0.00228    0.04029
113 Cu    0.00135    0.00607    0.05421
114 Cu   -0.00872   -0.01419   -0.06593
115 Cu    0.00253   -0.00814   -0.06368
116 Cu    0.00463    0.00267   -0.02600
117 Cu   -0.01424    0.00475   -0.00323
118 Cu    0.00213    0.00451    0.00749
119 Cu   -0.00117   -0.00225   -0.00469
120 Cu   -0.00486   -0.00383   -0.00894
121 Cu    0.00123   -0.00321   -0.00604
122 H     0.04168   -0.07593   -0.00447
123 H     0.00708    0.00527    0.03700
124 H     0.01956   -0.01249   -0.01333
125 H    -0.01763   -0.00451    0.00159
126 H     0.00140    0.00265    0.00449
127 H     0.01427   -0.00787   -0.02668
128 H     0.01418    0.01240   -0.00658
129 H    -0.02491    0.01007    0.00087
130 H     0.01842   -0.05147   -0.01404
131 H     0.00699   -0.00091    0.02410
132 H    -0.04317    0.00148    0.01345
133 H    -0.04565    0.00042   -0.00234
134 H    -0.01715    0.00126    0.03350
135 H    -0.03977   -0.05085    0.00301
136 H    -0.02839   -0.02194    0.03036
137 H    -0.00247    0.02777    0.01972
138 H    -0.00126   -0.02025    0.00039
139 O    -0.00423    0.01512   -0.03454
140 O     0.03106   -0.02960   -0.03055
141 O     0.00505    0.00677   -0.02109
142 O    -0.03386    0.02665    0.01463
143 O     0.00243   -0.03149   -0.01974
144 O     0.03960    0.00421   -0.03754
145 O    -0.03227    0.03172    0.00205
146 O     0.04600   -0.02256   -0.01601
147 H     0.00884   -0.00831   -0.00204
148 H     0.00545   -0.00831    0.00001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145534    1.474559   14.198919    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440976    3.691493   14.182375    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735574    1.478115   14.204335    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011381    3.694341   14.188033    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282251    4.439967   16.341702    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987057    2.199008   16.335493    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695824    4.442305   16.270978    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427629    2.201456   16.294088    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729961    5.927715   14.193794    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009391    8.144931   14.191011    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294060    5.904464   14.209272    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578191    8.151558   14.179161    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578858    6.654958   16.265452    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281678    8.853349   16.287879    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999523    6.652183   16.310046    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291884    1.464061   14.184219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580760    3.699366   14.185113    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165567    4.443240   16.259239    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577259    2.199096   16.308052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160737    5.927946   14.184897    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441134    8.145293   14.183708    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715500    8.879833   16.277050    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432663    6.664476   16.306373    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143242    8.876099   16.275505    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350411    1.783261   19.738711    ( 0.0000,  0.0000,  0.0000)
  49 H      7.588974    2.688025   18.600090    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137738    2.374506   20.104332    ( 0.0000,  0.0000,  0.0000)
  51 H      3.071765    4.540765   19.686847    ( 0.0000,  0.0000,  0.0000)
  52 H      4.212257    4.508430   18.579510    ( 0.0000,  0.0000,  0.0000)
  53 H      0.836337    4.005938   19.680001    ( 0.0000,  0.0000,  0.0000)
  54 H      1.452406    4.898037   18.533552    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726492    1.436475   20.037192    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649338    3.174972   20.039807    ( 0.0000,  0.0000,  0.0000)
  57 H      0.391479    6.182861   19.664247    ( 0.0000,  0.0000,  0.0000)
  58 H      7.598999    6.794347   18.591225    ( 0.0000,  0.0000,  0.0000)
  59 H      6.785859    6.791572   20.000539    ( 0.0000,  0.0000,  0.0000)
  60 H      3.066685    9.046215   19.665897    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217817    8.900102   18.582892    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808379    8.464489   19.706010    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365457    9.360958   18.547479    ( 0.0000,  0.0000,  0.0000)
  64 H      4.881508    5.947951   20.281232    ( 0.0000,  0.0000,  0.0000)
  65 H      4.830954    7.527798   20.287677    ( 0.0000,  0.0000,  0.0000)
  66 O      7.681971    2.599172   19.601529    ( 0.0000,  0.0000,  0.0000)
  67 O      4.082358    4.449026   19.581312    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346447    0.397996   19.563009    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157213    2.312029   20.426039    ( 0.0000,  0.0000,  0.0000)
  70 O      7.749459    6.821671   19.582769    ( 0.0000,  0.0000,  0.0000)
  71 O      4.073744    8.980563   19.582004    ( 0.0000,  0.0000,  0.0000)
  72 O      1.403951    4.844532   19.545429    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359263    6.750055   20.638438    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855981    1.476200   14.197257    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148686    3.692905   14.185845    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445241    1.479146   14.204652    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723890    3.693885   14.182545    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997313    4.441813   16.331027    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694421    2.195235   16.332507    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412361    4.442106   16.253974    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138317    2.202346   16.296556    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.443098    5.930288   14.190631    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.720702    8.147971   14.190846    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007767    5.906605   14.209892    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289423    8.150778   14.183574    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292378    6.651994   16.282301    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996025    8.849410   16.297211    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714349    6.653504   16.309931    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.002460    1.462310   14.185135    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292561    3.696579   14.178475    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876197    4.443257   16.276249    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290335    2.194811   16.305889    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873010    5.925076   14.188280    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152562    8.147563   14.179423    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427490    8.880950   16.279736    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147932    6.669956   16.296114    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854865    8.877448   16.266747    ( 0.0000,  0.0000,  0.0000)
 122 H      8.204976    1.718527   19.699488    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028911    2.627961   18.633836    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625991    2.507230   20.208792    ( 0.0000,  0.0000,  0.0000)
 125 H     10.222899    4.637820   19.878583    ( 0.0000,  0.0000,  0.0000)
 126 H     11.597576    4.493698   18.551155    ( 0.0000,  0.0000,  0.0000)
 127 H      8.628992    3.893940   19.987969    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309077    1.603497   20.115801    ( 0.0000,  0.0000,  0.0000)
 129 H     12.021538    3.569541   19.917661    ( 0.0000,  0.0000,  0.0000)
 130 H      8.643515    5.571505   19.928177    ( 0.0000,  0.0000,  0.0000)
 131 H     15.085650    7.059698   18.554554    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835291    6.729738   20.071139    ( 0.0000,  0.0000,  0.0000)
 133 H     10.769614    8.944115   19.656815    ( 0.0000,  0.0000,  0.0000)
 134 H     11.941994    8.894801   18.581878    ( 0.0000,  0.0000,  0.0000)
 135 H      8.565430    8.331486   19.676384    ( 0.0000,  0.0000,  0.0000)
 136 H      9.133646    9.256140   18.532044    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357877    5.814740   20.034665    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348534    7.524761   20.089211    ( 0.0000,  0.0000,  0.0000)
 139 O     15.217453    2.626005   19.624506    ( 0.0000,  0.0000,  0.0000)
 140 O     11.551781    4.514074   19.560345    ( 0.0000,  0.0000,  0.0000)
 141 O      9.094492    0.290441   19.541900    ( 0.0000,  0.0000,  0.0000)
 142 O     12.637767    2.493916   20.451497    ( 0.0000,  0.0000,  0.0000)
 143 O     15.202640    6.999821   19.562033    ( 0.0000,  0.0000,  0.0000)
 144 O     11.789064    8.892482   19.580725    ( 0.0000,  0.0000,  0.0000)
 145 O      9.176760    4.724173   20.252061    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834745    6.653959   20.439441    ( 0.0000,  0.0000,  0.0000)
 147 H      6.300945    2.929235   17.237552    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005204    2.929375   17.222154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:23:18  -3.60   +inf  -544.343882    3             
iter:   2  07:24:07  -4.58  -3.16  -544.333800    3             
iter:   3  07:24:57  -5.24  -3.24  -544.326200    2             
iter:   4  07:25:46  -4.65  -3.42  -544.321972    3             
iter:   5  07:26:35  -5.22  -3.61  -544.319655    3             
iter:   6  07:27:25  -5.68  -3.77  -544.319208    2             
iter:   7  07:28:14  -5.48  -3.88  -544.319386    3             
iter:   8  07:29:03  -6.38  -4.07  -544.319341    2             
iter:   9  07:29:53  -6.31  -4.16  -544.319148    2             
iter:  10  07:30:42  -6.22  -4.16  -544.318903    2             
iter:  11  07:31:31  -6.87  -4.43  -544.318903    2             
iter:  12  07:32:20  -7.11  -4.53  -544.318836    2             
iter:  13  07:33:10  -7.07  -4.63  -544.318831    2             
iter:  14  07:33:59  -7.15  -4.73  -544.318878    2             
iter:  15  07:34:48  -8.21  -4.97  -544.318870    2             

Converged after 15 iterations.

Dipole moment: (93.991152, -18.881667, 0.994080) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.755110
Potential:     +915.543986
External:        +0.000000
XC:            -256.512020
Entropy (-ST):   -1.013127
Local:          +21.910839
--------------------------
Free energy:   -544.825433
Extrapolated:  -544.318870

Fermi level: -1.90351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02242    0.38328
  0   593     -1.97578    0.33659
  0   594     -1.88994    0.23306
  0   595     -1.86722    0.20512

  1   592     -2.03171    0.39139
  1   593     -2.02392    0.38462
  1   594     -1.98311    0.34456
  1   595     -1.85588    0.19156


No gap

Forces in eV/Ang:
  0 Cu    0.00138   -0.00687    0.03277
  1 Cu   -0.00826    0.00246    0.05298
  2 Cu   -0.00048   -0.00574    0.03703
  3 Cu    0.00159    0.00303    0.03096
  4 Cu   -0.00983   -0.01849   -0.07305
  5 Cu   -0.00286    0.01463    0.04824
  6 Cu   -0.00580   -0.01128   -0.05394
  7 Cu   -0.02640   -0.01428   -0.06988
  8 Cu   -0.00902    0.01089    0.01392
  9 Cu    0.00370   -0.00449   -0.00600
 10 Cu    0.00590    0.00147    0.00549
 11 Cu   -0.00219   -0.00390    0.00347
 12 Cu   -0.00002    0.00151    0.01174
 13 Cu   -0.00054   -0.00385    0.00169
 14 Cu    0.00913    0.00122   -0.00507
 15 Cu   -0.00331   -0.01592    0.00040
 16 Cu   -0.00031    0.00511    0.04765
 17 Cu    0.00926   -0.00083    0.03713
 18 Cu    0.00573    0.00022    0.03405
 19 Cu   -0.01003   -0.00143    0.03893
 20 Cu   -0.01573   -0.04199   -0.00752
 21 Cu   -0.00065    0.00878   -0.05330
 22 Cu   -0.01257    0.01647   -0.06117
 23 Cu   -0.01387   -0.00289    0.00316
 24 Cu    0.00853    0.00368   -0.00261
 25 Cu   -0.00767    0.01173    0.00664
 26 Cu   -0.00245   -0.00008    0.00229
 27 Cu   -0.00433   -0.00982   -0.00023
 28 Cu    0.00653   -0.00292   -0.00153
 29 Cu    0.00500   -0.00517    0.00094
 30 Cu    0.00173   -0.00265    0.04891
 31 Cu    0.00844    0.00011    0.04420
 32 Cu    0.00542   -0.00045   -0.10062
 33 Cu    0.00689   -0.01916   -0.09092
 34 Cu    0.00950    0.00826    0.00746
 35 Cu    0.00269   -0.00084    0.00125
 36 Cu   -0.00240    0.00670   -0.00358
 37 Cu    0.01794   -0.00593    0.00639
 38 Cu   -0.00349    0.00135    0.04004
 39 Cu    0.00196    0.00813    0.05449
 40 Cu   -0.00773   -0.00112   -0.06952
 41 Cu   -0.00117   -0.01173   -0.05628
 42 Cu    0.00594    0.00538   -0.02856
 43 Cu   -0.00976   -0.00129    0.00049
 44 Cu   -0.00524   -0.00306    0.00030
 45 Cu    0.00075    0.00423   -0.00269
 46 Cu   -0.00541   -0.00020    0.00358
 47 Cu    0.00132    0.01303    0.00069
 48 H     0.01643   -0.01024    0.01583
 49 H    -0.03294    0.01459   -0.11119
 50 H     0.12363    0.01482   -0.02094
 51 H    -0.04720    0.01114    0.01126
 52 H     0.01576    0.00423   -0.01730
 53 H     0.01356    0.00813   -0.00975
 54 H     0.01524   -0.00041   -0.03687
 55 H    -0.05809   -0.08585   -0.01819
 56 H    -0.02302    0.04868   -0.00481
 57 H     0.00619   -0.01578    0.01241
 58 H    -0.03827   -0.03678   -0.15497
 59 H     0.03864   -0.00766   -0.02231
 60 H    -0.16215    0.01080    0.02054
 61 H    -0.01122    0.00154    0.03087
 62 H    -0.07892   -0.11505    0.03734
 63 H     0.00460   -0.00202    0.09599
 64 H    -0.00904   -0.00693    0.00007
 65 H     0.02175   -0.01446    0.00638
 66 O     0.13551   -0.15949    0.10425
 67 O     0.03775   -0.02029    0.00451
 68 O     0.06975    0.13588   -0.15093
 69 O    -0.06815    0.04151    0.06752
 70 O    -0.02614   -0.01127    0.13915
 71 O     0.19194   -0.02519   -0.05569
 72 O     0.02283    0.01734    0.04635
 73 O    -0.01029    0.01950   -0.01799
 74 Cu    0.00286   -0.00482    0.03490
 75 Cu   -0.00812    0.00130    0.05112
 76 Cu   -0.00148   -0.00479    0.03844
 77 Cu    0.00073    0.00265    0.02908
 78 Cu   -0.02064   -0.01629   -0.06675
 79 Cu   -0.00035    0.01862    0.03688
 80 Cu   -0.00726   -0.02020   -0.07109
 81 Cu   -0.02761   -0.01102   -0.07451
 82 Cu   -0.01191    0.01382    0.01442
 83 Cu    0.00285   -0.00561   -0.00678
 84 Cu    0.00560   -0.00114    0.00366
 85 Cu    0.00101   -0.00415    0.00412
 86 Cu   -0.00288   -0.01445    0.01064
 87 Cu    0.00883    0.00416    0.00129
 88 Cu    0.00553    0.00468   -0.00372
 89 Cu   -0.01205   -0.01331    0.00190
 90 Cu   -0.00056    0.00339    0.04806
 91 Cu    0.00963    0.00022    0.03818
 92 Cu    0.00521    0.00175    0.03585
 93 Cu   -0.00919   -0.00168    0.04265
 94 Cu   -0.01364   -0.03921   -0.00392
 95 Cu    0.00338    0.01207   -0.06017
 96 Cu   -0.01452    0.01786   -0.07269
 97 Cu   -0.00878   -0.00195    0.00466
 98 Cu    0.01247    0.00117    0.00179
 99 Cu   -0.00542    0.00887    0.00529
100 Cu    0.00017   -0.00224    0.00064
101 Cu   -0.00320   -0.00188   -0.00466
102 Cu    0.00278   -0.01010    0.00253
103 Cu   -0.00013    0.00279    0.00424
104 Cu    0.00041   -0.00207    0.04884
105 Cu    0.00801    0.00122    0.04281
106 Cu    0.00806   -0.00276   -0.08920
107 Cu    0.00217   -0.01105   -0.08176
108 Cu    0.00983    0.00389    0.00644
109 Cu    0.00176    0.00297    0.00739
110 Cu    0.00269    0.00974    0.00830
111 Cu    0.00309    0.00421    0.00911
112 Cu   -0.00282    0.00190    0.03870
113 Cu    0.00118    0.00544    0.05321
114 Cu   -0.00796   -0.01215   -0.06778
115 Cu    0.00164   -0.00890   -0.06549
116 Cu    0.00472    0.00267   -0.02532
117 Cu   -0.00932   -0.00196    0.00295
118 Cu   -0.00041   -0.00224    0.00079
119 Cu   -0.00076   -0.00160   -0.00708
120 Cu   -0.00398   -0.00507    0.00657
121 Cu   -0.00123    0.02130   -0.00263
122 H    -0.07266    0.10253   -0.01205
123 H    -0.00359    0.02324    0.02062
124 H    -0.08340    0.02505    0.02609
125 H    -0.12685    0.01318    0.07011
126 H     0.02359   -0.00721   -0.03204
127 H     0.03346    0.04608    0.01374
128 H    -0.01735   -0.00774    0.00586
129 H     0.02744   -0.03629    0.02464
130 H     0.03452   -0.06911    0.03346
131 H    -0.01050    0.00570   -0.05269
132 H    -0.02101   -0.02526    0.01206
133 H     0.05685   -0.00083   -0.00644
134 H     0.00611    0.00177   -0.09890
135 H    -0.02168   -0.00094   -0.00730
136 H    -0.02624   -0.01740   -0.10383
137 H     0.03826    0.01964    0.03024
138 H     0.03340   -0.05305    0.04205
139 O    -0.01212    0.00219   -0.03845
140 O    -0.07802    0.04772   -0.04018
141 O    -0.03654   -0.04008    0.11677
142 O     0.10340   -0.00278   -0.04707
143 O     0.00875   -0.00104    0.04542
144 O    -0.09265   -0.01051    0.10519
145 O     0.09654   -0.03509   -0.10814
146 O    -0.04843    0.05240   -0.08845
147 H     0.00161    0.00133   -0.01490
148 H     0.00145    0.00079   -0.02018

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144389    1.475236   14.202217    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441755    3.691024   14.181906    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736483    1.478221   14.205556    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011500    3.693624   14.188180    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281187    4.441688   16.341621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985509    2.198658   16.335579    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696313    4.442067   16.269792    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.426786    2.199637   16.295023    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729386    5.927342   14.194166    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010236    8.145087   14.191143    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294171    5.904678   14.209959    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578566    8.151121   14.179700    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579498    6.654163   16.265535    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282382    8.851596   16.288004    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999659    6.652145   16.312097    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292548    1.464625   14.185600    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580780    3.698837   14.186009    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166200    4.443337   16.258446    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576860    2.199143   16.309926    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161725    5.927389   14.185143    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441046    8.144740   14.183749    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716031    8.879588   16.277807    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433060    6.664919   16.308795    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143382    8.877214   16.277073    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350493    1.781507   19.742049    ( 0.0000,  0.0000,  0.0000)
  49 H      7.587232    2.682809   18.597683    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141891    2.374863   20.103484    ( 0.0000,  0.0000,  0.0000)
  51 H      3.069440    4.540132   19.687483    ( 0.0000,  0.0000,  0.0000)
  52 H      4.212237    4.508663   18.579136    ( 0.0000,  0.0000,  0.0000)
  53 H      0.833818    4.005400   19.680787    ( 0.0000,  0.0000,  0.0000)
  54 H      1.450487    4.896543   18.533913    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724953    1.433696   20.037946    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649986    3.176800   20.040634    ( 0.0000,  0.0000,  0.0000)
  57 H      0.390018    6.181376   19.664957    ( 0.0000,  0.0000,  0.0000)
  58 H      7.594954    6.808170   18.587783    ( 0.0000,  0.0000,  0.0000)
  59 H      6.787252    6.798234   20.000155    ( 0.0000,  0.0000,  0.0000)
  60 H      3.066005    9.046045   19.666968    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218381    8.899010   18.582453    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806933    8.463152   19.707026    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365209    9.362119   18.548568    ( 0.0000,  0.0000,  0.0000)
  64 H      4.882912    5.946826   20.281372    ( 0.0000,  0.0000,  0.0000)
  65 H      4.830987    7.527090   20.288128    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685612    2.597769   19.601280    ( 0.0000,  0.0000,  0.0000)
  67 O      4.081378    4.448189   19.581347    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347342    0.398001   19.562012    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158096    2.312377   20.424741    ( 0.0000,  0.0000,  0.0000)
  70 O      7.749167    6.827998   19.582240    ( 0.0000,  0.0000,  0.0000)
  71 O      4.076620    8.980635   19.581284    ( 0.0000,  0.0000,  0.0000)
  72 O      1.400438    4.845326   19.547094    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359468    6.749592   20.638563    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853888    1.477308   14.200802    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148614    3.691904   14.185294    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445590    1.479209   14.205956    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724132    3.693218   14.182407    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996322    4.442216   16.330537    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.693504    2.195557   16.332686    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412334    4.442014   16.251965    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136901    2.200344   16.297729    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442784    5.930168   14.190658    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721619    8.148019   14.190962    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008426    5.906898   14.210318    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290384    8.150108   14.183888    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293239    6.651647   16.282173    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996335    8.847649   16.296787    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713783    6.653700   16.311242    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003155    1.462564   14.186162    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293210    3.696520   14.179340    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876832    4.443418   16.275852    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289773    2.195549   16.308041    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873705    5.924190   14.188977    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152092    8.147393   14.179511    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427633    8.880604   16.280020    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147963    6.670211   16.298396    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854289    8.878766   16.268546    ( 0.0000,  0.0000,  0.0000)
 122 H      8.207080    1.720642   19.701413    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028549    2.625923   18.634615    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625234    2.509082   20.210116    ( 0.0000,  0.0000,  0.0000)
 125 H     10.221792    4.639164   19.879752    ( 0.0000,  0.0000,  0.0000)
 126 H     11.601497    4.492282   18.550288    ( 0.0000,  0.0000,  0.0000)
 127 H      8.629592    3.896420   19.990254    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308446    1.601638   20.116407    ( 0.0000,  0.0000,  0.0000)
 129 H     12.023642    3.568826   19.918651    ( 0.0000,  0.0000,  0.0000)
 130 H      8.646922    5.573215   19.932582    ( 0.0000,  0.0000,  0.0000)
 131 H     15.084073    7.060347   18.554083    ( 0.0000,  0.0000,  0.0000)
 132 H     13.835257    6.730117   20.071571    ( 0.0000,  0.0000,  0.0000)
 133 H     10.771113    8.945402   19.657456    ( 0.0000,  0.0000,  0.0000)
 134 H     11.942453    8.894724   18.580627    ( 0.0000,  0.0000,  0.0000)
 135 H      8.566906    8.337565   19.675493    ( 0.0000,  0.0000,  0.0000)
 136 H      9.137049    9.260595   18.529640    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358911    5.814944   20.033010    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348197    7.526656   20.089662    ( 0.0000,  0.0000,  0.0000)
 139 O     15.216958    2.623895   19.625487    ( 0.0000,  0.0000,  0.0000)
 140 O     11.550731    4.514384   19.559549    ( 0.0000,  0.0000,  0.0000)
 141 O      9.098194    0.294169   19.541647    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638098    2.493153   20.449509    ( 0.0000,  0.0000,  0.0000)
 143 O     15.203025    7.000926   19.562680    ( 0.0000,  0.0000,  0.0000)
 144 O     11.789023    8.892342   19.581558    ( 0.0000,  0.0000,  0.0000)
 145 O      9.179274    4.724931   20.251765    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833336    6.655608   20.437212    ( 0.0000,  0.0000,  0.0000)
 147 H      6.298787    2.932119   17.235760    ( 0.0000,  0.0000,  0.0000)
 148 H     14.003377    2.932230   17.220054    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:36:13  -4.11   +inf  -544.332494    3             
iter:   2  07:37:02  -4.85  -3.33  -544.327564    3             
iter:   3  07:37:52  -5.61  -3.42  -544.323610    2             
iter:   4  07:38:41  -5.12  -3.70  -544.322765    3             
iter:   5  07:39:30  -5.76  -3.88  -544.322124    3             
iter:   6  07:40:20  -6.20  -4.03  -544.321850    2             
iter:   7  07:41:09  -6.08  -4.14  -544.321770    2             
iter:   8  07:41:59  -6.26  -4.30  -544.321898    2             
iter:   9  07:42:48  -6.47  -4.40  -544.321704    2             
iter:  10  07:43:37  -7.01  -4.50  -544.321707    2             
iter:  11  07:44:27  -7.16  -4.64  -544.321697    2             
iter:  12  07:45:16  -7.55  -4.77  -544.321704    2             

Converged after 12 iterations.

Dipole moment: (93.859718, -18.714738, 0.994229) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.494285
Potential:     +916.130298
External:        +0.000000
XC:            -256.342895
Entropy (-ST):   -1.013159
Local:          +21.891758
--------------------------
Free energy:   -544.828284
Extrapolated:  -544.321704

Fermi level: -1.90364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02248    0.38322
  0   593     -1.97614    0.33685
  0   594     -1.88998    0.23295
  0   595     -1.86743    0.20523

  1   592     -2.03186    0.39141
  1   593     -2.02435    0.38489
  1   594     -1.98282    0.34410
  1   595     -1.85627    0.19186


No gap

Forces in eV/Ang:
  0 Cu    0.00147   -0.00704    0.03372
  1 Cu   -0.00801    0.00262    0.05366
  2 Cu   -0.00051   -0.00611    0.03796
  3 Cu    0.00178    0.00308    0.03178
  4 Cu   -0.00896   -0.01981   -0.07339
  5 Cu   -0.00444    0.01656    0.05562
  6 Cu   -0.00518   -0.01179   -0.05233
  7 Cu   -0.02530   -0.01293   -0.06680
  8 Cu   -0.00078    0.00583   -0.00439
  9 Cu    0.00045   -0.00644   -0.00195
 10 Cu   -0.00193   -0.00265   -0.00083
 11 Cu    0.00000    0.00157    0.00188
 12 Cu    0.00412   -0.00623    0.00737
 13 Cu    0.00854   -0.00266    0.00226
 14 Cu    0.00414    0.00082    0.00074
 15 Cu   -0.00015   -0.00358   -0.00036
 16 Cu   -0.00020    0.00522    0.04829
 17 Cu    0.00920   -0.00092    0.03754
 18 Cu    0.00590    0.00043    0.03496
 19 Cu   -0.00988   -0.00156    0.03963
 20 Cu   -0.01512   -0.04218   -0.00692
 21 Cu   -0.00046    0.00884   -0.05128
 22 Cu   -0.01240    0.01601   -0.05817
 23 Cu   -0.00680    0.00092    0.00522
 24 Cu    0.00329    0.00143   -0.00138
 25 Cu   -0.00963    0.00918    0.00383
 26 Cu   -0.00100    0.00170    0.00035
 27 Cu   -0.00494   -0.00496    0.00157
 28 Cu    0.00408    0.00470    0.00104
 29 Cu    0.00260   -0.00366   -0.00544
 30 Cu    0.00192   -0.00280    0.04976
 31 Cu    0.00842    0.00024    0.04482
 32 Cu    0.00647    0.00053   -0.09507
 33 Cu    0.00634   -0.02106   -0.08708
 34 Cu    0.00466    0.00266    0.00228
 35 Cu    0.00029    0.00588   -0.00120
 36 Cu   -0.00309    0.00350    0.00236
 37 Cu    0.00864   -0.00000    0.00812
 38 Cu   -0.00353    0.00165    0.04121
 39 Cu    0.00198    0.00808    0.05542
 40 Cu   -0.00787   -0.00223   -0.06990
 41 Cu   -0.00064   -0.01216   -0.05513
 42 Cu    0.00607    0.00536   -0.02989
 43 Cu   -0.01324    0.00029    0.00089
 44 Cu   -0.00311    0.00251    0.00581
 45 Cu   -0.00086    0.00119   -0.00523
 46 Cu   -0.00548   -0.00166   -0.00443
 47 Cu   -0.00021    0.00396   -0.00405
 48 H     0.01089   -0.00046    0.00322
 49 H    -0.01657    0.00687   -0.03373
 50 H     0.03669    0.00322    0.00141
 51 H     0.00341    0.00746    0.00204
 52 H     0.00623    0.00144    0.00630
 53 H     0.01724    0.01627   -0.00430
 54 H     0.01210    0.00326    0.00310
 55 H    -0.02134   -0.02986   -0.01153
 56 H    -0.01723    0.02646   -0.00964
 57 H    -0.00270    0.00586    0.00455
 58 H    -0.01283   -0.03726   -0.03708
 59 H     0.01710   -0.01599   -0.00983
 60 H    -0.04254    0.00366    0.00572
 61 H    -0.00508    0.00356    0.01217
 62 H    -0.02686   -0.04348    0.01306
 63 H     0.00366   -0.00362    0.02989
 64 H    -0.01003   -0.00346   -0.00150
 65 H     0.01597   -0.01484    0.00474
 66 O     0.03133   -0.03084    0.02430
 67 O    -0.01247   -0.00015   -0.01188
 68 O     0.02219    0.05158   -0.04956
 69 O    -0.00854    0.00421    0.02979
 70 O    -0.00643   -0.03654    0.01182
 71 O     0.03958   -0.01534   -0.01832
 72 O     0.01154   -0.00848   -0.00593
 73 O    -0.00901    0.02003   -0.01118
 74 Cu    0.00273   -0.00496    0.03555
 75 Cu   -0.00831    0.00154    0.05169
 76 Cu   -0.00149   -0.00486    0.03893
 77 Cu    0.00070    0.00275    0.02946
 78 Cu   -0.02017   -0.01749   -0.06690
 79 Cu   -0.00270    0.02124    0.04452
 80 Cu   -0.00611   -0.02030   -0.06907
 81 Cu   -0.02713   -0.00979   -0.07117
 82 Cu    0.00095    0.00441   -0.00668
 83 Cu    0.00359   -0.00457   -0.00372
 84 Cu    0.00058   -0.00440   -0.00382
 85 Cu    0.00256    0.00046    0.00128
 86 Cu    0.00217   -0.00756    0.00911
 87 Cu    0.00966   -0.00041    0.00201
 88 Cu    0.00292    0.00231    0.00522
 89 Cu   -0.00453   -0.00029    0.00202
 90 Cu   -0.00076    0.00368    0.04872
 91 Cu    0.00939    0.00015    0.03895
 92 Cu    0.00520    0.00189    0.03639
 93 Cu   -0.00918   -0.00175    0.04319
 94 Cu   -0.01285   -0.03939   -0.00351
 95 Cu    0.00400    0.01231   -0.05864
 96 Cu   -0.01432    0.01771   -0.07066
 97 Cu   -0.00432    0.00062    0.00554
 98 Cu    0.00701   -0.00010    0.00047
 99 Cu   -0.00939    0.00616    0.00380
100 Cu   -0.00130    0.00136   -0.00052
101 Cu   -0.00534   -0.00195   -0.00109
102 Cu    0.00351    0.00032    0.00706
103 Cu    0.00262   -0.00062    0.00009
104 Cu    0.00033   -0.00241    0.04965
105 Cu    0.00780    0.00134    0.04366
106 Cu    0.00942   -0.00206   -0.08381
107 Cu    0.00102   -0.01331   -0.07903
108 Cu    0.00673    0.00113    0.00323
109 Cu   -0.00185    0.00500    0.00308
110 Cu    0.00074    0.00307    0.00862
111 Cu    0.00226    0.00188    0.00760
112 Cu   -0.00284    0.00200    0.03930
113 Cu    0.00125    0.00537    0.05363
114 Cu   -0.00838   -0.01352   -0.06698
115 Cu    0.00218   -0.00876   -0.06437
116 Cu    0.00460    0.00242   -0.02585
117 Cu   -0.01213    0.00143    0.00055
118 Cu    0.00119    0.00146    0.00547
119 Cu   -0.00100   -0.00182   -0.00566
120 Cu   -0.00388   -0.00399   -0.00236
121 Cu   -0.00029    0.00889   -0.00381
122 H    -0.01211    0.00936   -0.00742
123 H     0.00287    0.01294    0.02938
124 H    -0.02954    0.00637    0.00543
125 H    -0.07039    0.00466    0.03406
126 H     0.01345   -0.00296   -0.01293
127 H     0.02248    0.01974   -0.00724
128 H    -0.00151    0.00291   -0.00007
129 H     0.00037   -0.01232    0.01221
130 H     0.02628   -0.05892    0.00880
131 H    -0.00142    0.00198   -0.01135
132 H    -0.03315   -0.01180    0.01321
133 H     0.00320   -0.00002   -0.00438
134 H    -0.00570    0.00111   -0.02758
135 H    -0.02982   -0.02440   -0.00242
136 H    -0.02551   -0.01807   -0.03213
137 H     0.01804    0.02377    0.02387
138 H     0.01513   -0.03448    0.01986
139 O    -0.00527    0.00696   -0.04072
140 O    -0.02077    0.00267   -0.03740
141 O    -0.01287   -0.01340    0.03676
142 O     0.02396    0.01019   -0.01263
143 O     0.00677   -0.01949    0.00626
144 O    -0.01869   -0.00283    0.02337
145 O     0.03014   -0.00066   -0.05044
146 O     0.00172    0.01120   -0.05044
147 H     0.00497   -0.00358   -0.00821
148 H     0.00350   -0.00383   -0.00915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145376    1.475200   14.197893    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440345    3.691506   14.182352    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735143    1.478371   14.204237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010881    3.694691   14.188699    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282423    4.438407   16.343466    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988306    2.199182   16.336382    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695640    4.442671   16.271449    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427797    2.201816   16.293451    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729142    5.927818   14.193992    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009111    8.145120   14.190936    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292891    5.904935   14.209797    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577198    8.151895   14.179101    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577390    6.654676   16.265654    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281034    8.854151   16.287774    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999195    6.651746   16.309144    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291697    1.464318   14.184225    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580287    3.699866   14.185001    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164507    4.443820   16.259410    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578333    2.198727   16.308189    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158878    5.928231   14.184798    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440544    8.145893   14.183861    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714892    8.880431   16.276548    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431487    6.664380   16.305128    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142622    8.876381   16.274379    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352929    1.783486   19.740852    ( 0.0000,  0.0000,  0.0000)
  49 H      7.595740    2.689718   18.601429    ( 0.0000,  0.0000,  0.0000)
  50 H      6.142744    2.374878   20.106313    ( 0.0000,  0.0000,  0.0000)
  51 H      3.070996    4.540986   19.688007    ( 0.0000,  0.0000,  0.0000)
  52 H      4.212887    4.509433   18.579892    ( 0.0000,  0.0000,  0.0000)
  53 H      0.839918    4.006283   19.679770    ( 0.0000,  0.0000,  0.0000)
  54 H      1.455916    4.898202   18.533788    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725960    1.433782   20.034962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649245    3.178622   20.037221    ( 0.0000,  0.0000,  0.0000)
  57 H      0.393311    6.183082   19.664674    ( 0.0000,  0.0000,  0.0000)
  58 H      7.599751    6.783448   18.588368    ( 0.0000,  0.0000,  0.0000)
  59 H      6.787195    6.786466   19.999028    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063743    9.047526   19.666479    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217299    8.901530   18.584465    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807732    8.461223   19.706237    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366355    9.361016   18.548022    ( 0.0000,  0.0000,  0.0000)
  64 H      4.880558    5.949398   20.281681    ( 0.0000,  0.0000,  0.0000)
  65 H      4.832378    7.527990   20.287464    ( 0.0000,  0.0000,  0.0000)
  66 O      7.690584    2.597668   19.604375    ( 0.0000,  0.0000,  0.0000)
  67 O      4.085143    4.448353   19.580303    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348360    0.401406   19.561623    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156504    2.313181   20.428933    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747879    6.812456   19.585031    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077166    8.980252   19.579987    ( 0.0000,  0.0000,  0.0000)
  72 O      1.408970    4.844830   19.544744    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358221    6.750674   20.637030    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856124    1.476584   14.196027    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148454    3.693141   14.185715    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445077    1.479299   14.204245    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723548    3.694184   14.183190    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997093    4.440356   16.332639    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695429    2.195482   16.333031    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411962    4.442481   16.254781    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138101    2.203031   16.296095    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442367    5.930288   14.190949    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.720659    8.148117   14.190752    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006483    5.906837   14.210273    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288371    8.151188   14.183322    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290788    6.651959   16.281967    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995404    8.849943   16.297480    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713999    6.653307   16.309483    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.002422    1.462612   14.185133    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291814    3.697006   14.178732    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875492    4.443808   16.276959    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290601    2.194597   16.305713    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871194    5.925542   14.188118    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152316    8.147969   14.179515    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426754    8.881286   16.279045    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146811    6.669535   16.295223    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854397    8.878060   16.265758    ( 0.0000,  0.0000,  0.0000)
 122 H      8.209813    1.717294   19.701246    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028414    2.628296   18.636459    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622293    2.507430   20.213174    ( 0.0000,  0.0000,  0.0000)
 125 H     10.209859    4.641061   19.886393    ( 0.0000,  0.0000,  0.0000)
 126 H     11.595607    4.496563   18.548192    ( 0.0000,  0.0000,  0.0000)
 127 H      8.632037    3.893499   19.993592    ( 0.0000,  0.0000,  0.0000)
 128 H     12.310201    1.604809   20.116207    ( 0.0000,  0.0000,  0.0000)
 129 H     12.019675    3.574066   19.916691    ( 0.0000,  0.0000,  0.0000)
 130 H      8.643073    5.566924   19.932077    ( 0.0000,  0.0000,  0.0000)
 131 H     15.086666    7.059074   18.553767    ( 0.0000,  0.0000,  0.0000)
 132 H     13.832724    6.728436   20.072556    ( 0.0000,  0.0000,  0.0000)
 133 H     10.770790    8.942113   19.656308    ( 0.0000,  0.0000,  0.0000)
 134 H     11.942195    8.894472   18.580045    ( 0.0000,  0.0000,  0.0000)
 135 H      8.562899    8.322823   19.676609    ( 0.0000,  0.0000,  0.0000)
 136 H      9.131475    9.249734   18.531537    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358832    5.816141   20.036615    ( 0.0000,  0.0000,  0.0000)
 138 H     12.350231    7.522627   20.090318    ( 0.0000,  0.0000,  0.0000)
 139 O     15.218396    2.627589   19.625566    ( 0.0000,  0.0000,  0.0000)
 140 O     11.550127    4.515429   19.559975    ( 0.0000,  0.0000,  0.0000)
 141 O      9.094523    0.286018   19.543122    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639660    2.496199   20.450230    ( 0.0000,  0.0000,  0.0000)
 143 O     15.203316    6.999005   19.562181    ( 0.0000,  0.0000,  0.0000)
 144 O     11.788144    8.891476   19.581607    ( 0.0000,  0.0000,  0.0000)
 145 O      9.177500    4.725495   20.253716    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834811    6.655934   20.436549    ( 0.0000,  0.0000,  0.0000)
 147 H      6.303681    2.926390   17.239275    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006999    2.926766   17.223209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:46:41  -3.71   +inf  -544.337185    3             
iter:   2  07:47:30  -4.76  -3.27  -544.331850    3             
iter:   3  07:48:20  -5.36  -3.36  -544.327933    2             
iter:   4  07:49:09  -4.88  -3.47  -544.323951    3             
iter:   5  07:49:58  -5.38  -3.68  -544.322465    3             
iter:   6  07:50:48  -5.82  -3.81  -544.322257    3             
iter:   7  07:51:37  -6.11  -3.93  -544.322188    2             
iter:   8  07:52:26  -6.10  -4.05  -544.322068    2             
iter:   9  07:53:16  -6.79  -4.24  -544.322013    2             
iter:  10  07:54:05  -7.11  -4.31  -544.321918    2             
iter:  11  07:54:54  -6.65  -4.41  -544.321909    2             
iter:  12  07:55:43  -7.48  -4.59  -544.321905    2             

Converged after 12 iterations.

Dipole moment: (94.169122, -18.922552, 1.000687) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.614196
Potential:     +915.412534
External:        +0.000000
XC:            -256.525610
Entropy (-ST):   -1.013345
Local:          +21.912039
--------------------------
Free energy:   -544.828578
Extrapolated:  -544.321905

Fermi level: -1.90085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.01949    0.38305
  0   593     -1.97297    0.33643
  0   594     -1.88721    0.23297
  0   595     -1.86452    0.20507

  1   592     -2.02905    0.39140
  1   593     -2.02114    0.38451
  1   594     -1.98033    0.34442
  1   595     -1.85292    0.19121


No gap

Forces in eV/Ang:
  0 Cu    0.00238   -0.00788    0.03294
  1 Cu   -0.00780    0.00255    0.05398
  2 Cu   -0.00005   -0.00711    0.03721
  3 Cu    0.00287    0.00334    0.03177
  4 Cu   -0.00792   -0.01610   -0.07126
  5 Cu   -0.00143    0.01370    0.04617
  6 Cu   -0.00765   -0.01010   -0.05231
  7 Cu   -0.02572   -0.01354   -0.07004
  8 Cu   -0.00976    0.00956    0.02163
  9 Cu    0.00550   -0.00029   -0.00456
 10 Cu    0.01097    0.00383    0.00889
 11 Cu   -0.00131   -0.00683    0.00205
 12 Cu   -0.00213    0.00681    0.00885
 13 Cu   -0.01012   -0.00522   -0.00403
 14 Cu    0.00734   -0.00200   -0.00774
 15 Cu   -0.00174   -0.01693    0.00169
 16 Cu   -0.00078    0.00537    0.04881
 17 Cu    0.00866   -0.00090    0.03756
 18 Cu    0.00640    0.00090    0.03550
 19 Cu   -0.01018   -0.00149    0.03949
 20 Cu   -0.01650   -0.04301   -0.00917
 21 Cu   -0.00176    0.00776   -0.05265
 22 Cu   -0.01440    0.01626   -0.06152
 23 Cu   -0.01709   -0.00451   -0.00128
 24 Cu    0.00728    0.00592   -0.00162
 25 Cu   -0.00464    0.00608    0.00228
 26 Cu    0.00154    0.00111    0.00373
 27 Cu   -0.00157   -0.00467    0.00448
 28 Cu    0.00723   -0.00807   -0.00167
 29 Cu    0.00295   -0.00190    0.00865
 30 Cu    0.00118   -0.00315    0.04880
 31 Cu    0.00725    0.00042    0.04424
 32 Cu    0.00303   -0.00020   -0.10182
 33 Cu    0.00639   -0.01556   -0.09157
 34 Cu    0.00966    0.01074    0.00942
 35 Cu    0.00221   -0.00393    0.00179
 36 Cu    0.00379    0.00398   -0.00665
 37 Cu    0.01835   -0.00547    0.00460
 38 Cu   -0.00268    0.00260    0.04139
 39 Cu    0.00269    0.00793    0.05562
 40 Cu   -0.00742   -0.00273   -0.06951
 41 Cu   -0.00194   -0.01319   -0.05701
 42 Cu    0.00554    0.00629   -0.02716
 43 Cu   -0.00253   -0.00180   -0.00206
 44 Cu   -0.00556   -0.00674   -0.00211
 45 Cu    0.00055    0.00247   -0.00233
 46 Cu   -0.00257    0.00326    0.00875
 47 Cu    0.00426    0.01243    0.00433
 48 H    -0.02339    0.05618   -0.00382
 49 H    -0.02002   -0.00088   -0.04680
 50 H    -0.05178    0.00443    0.03706
 51 H     0.06169   -0.00165   -0.00511
 52 H     0.02615    0.00408   -0.07076
 53 H     0.02409    0.01829   -0.01165
 54 H     0.02084    0.00436   -0.07415
 55 H    -0.00851    0.01282    0.02774
 56 H     0.00652    0.00092    0.01846
 57 H     0.00778   -0.01076    0.00827
 58 H    -0.01703   -0.03586    0.00622
 59 H    -0.05643   -0.00766    0.01813
 60 H     0.04928    0.00155   -0.00018
 61 H     0.01569   -0.00961   -0.11294
 62 H     0.05018    0.08966    0.00134
 63 H     0.00713    0.01033    0.01875
 64 H    -0.03566   -0.04237   -0.01790
 65 H    -0.01768    0.03912   -0.02244
 66 O     0.02875   -0.07215    0.03916
 67 O    -0.09546   -0.00846    0.07599
 68 O    -0.06682   -0.12040   -0.03241
 69 O     0.05110   -0.00631   -0.09451
 70 O     0.06946    0.03662   -0.08493
 71 O    -0.07884    0.01356    0.11867
 72 O     0.01646   -0.00280    0.09081
 73 O     0.05817   -0.00563    0.04662
 74 Cu    0.00317   -0.00574    0.03448
 75 Cu   -0.00814    0.00146    0.05204
 76 Cu   -0.00249   -0.00564    0.03785
 77 Cu    0.00034    0.00313    0.02921
 78 Cu   -0.01979   -0.01359   -0.06490
 79 Cu    0.00004    0.01813    0.03511
 80 Cu   -0.00880   -0.01821   -0.06919
 81 Cu   -0.02700   -0.01087   -0.07456
 82 Cu   -0.01560    0.01396    0.02315
 83 Cu    0.00132   -0.00434   -0.00717
 84 Cu    0.00728    0.00131    0.00806
 85 Cu   -0.00011   -0.00620   -0.00000
 86 Cu   -0.00207   -0.00913    0.00700
 87 Cu    0.00016    0.00064   -0.00359
 88 Cu    0.00448    0.00190   -0.00854
 89 Cu   -0.01143   -0.01771    0.00161
 90 Cu   -0.00069    0.00437    0.04962
 91 Cu    0.00997    0.00022    0.03942
 92 Cu    0.00496    0.00252    0.03689
 93 Cu   -0.00907   -0.00166    0.04343
 94 Cu   -0.01356   -0.04105   -0.00506
 95 Cu    0.00220    0.01152   -0.05861
 96 Cu   -0.01537    0.01839   -0.07234
 97 Cu   -0.01103   -0.00189   -0.00159
 98 Cu    0.00992    0.00205    0.00141
 99 Cu   -0.00153    0.00535    0.00124
100 Cu    0.00456   -0.00373    0.00155
101 Cu    0.00195    0.00018   -0.00298
102 Cu    0.00375   -0.01385    0.00175
103 Cu   -0.00197    0.00619    0.00673
104 Cu    0.00033   -0.00311    0.04895
105 Cu    0.00787    0.00140    0.04331
106 Cu    0.00685   -0.00349   -0.09112
107 Cu    0.00092   -0.00806   -0.08222
108 Cu    0.00775    0.00457    0.00581
109 Cu    0.00319    0.00287    0.00552
110 Cu    0.00265    0.00765    0.00456
111 Cu    0.00957    0.00287    0.00674
112 Cu   -0.00344    0.00257    0.03941
113 Cu    0.00081    0.00517    0.05367
114 Cu   -0.00851   -0.01300   -0.06788
115 Cu    0.00139   -0.01072   -0.06540
116 Cu    0.00410    0.00317   -0.02357
117 Cu   -0.00279   -0.00353    0.00056
118 Cu   -0.00283   -0.00436   -0.00075
119 Cu   -0.00053   -0.00209   -0.00366
120 Cu   -0.00501    0.00105    0.01066
121 Cu   -0.00152    0.01840   -0.00088
122 H    -0.03526    0.03229   -0.01088
123 H    -0.00768    0.02055   -0.01415
124 H     0.12232    0.03600   -0.02732
125 H     0.02733    0.00899   -0.00906
126 H     0.01927   -0.01099    0.07060
127 H     0.00975   -0.00963    0.00018
128 H    -0.01081    0.01481    0.01539
129 H     0.02793   -0.01351   -0.00281
130 H    -0.03238    0.06374   -0.01479
131 H    -0.00601    0.00154   -0.02739
132 H     0.04438   -0.01037   -0.01823
133 H    -0.01187    0.00296    0.00024
134 H    -0.01035    0.00280    0.00074
135 H     0.05666    0.12800   -0.01771
136 H    -0.02477   -0.01647   -0.05152
137 H    -0.00252   -0.03772   -0.00709
138 H    -0.02756    0.05626   -0.01064
139 O     0.04724   -0.05286    0.01580
140 O    -0.02905    0.06884   -0.11828
141 O    -0.14090   -0.20389    0.07801
142 O    -0.13860   -0.06777    0.01839
143 O     0.02618    0.01410    0.02360
144 O     0.00070    0.00719   -0.00394
145 O    -0.01724   -0.12592    0.04459
146 O    -0.02936   -0.04093    0.05101
147 H    -0.00123    0.00461   -0.01241
148 H    -0.00174    0.00460   -0.01950

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144901    1.475217   14.199972    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441023    3.691274   14.182138    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735787    1.478299   14.204871    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011179    3.694178   14.188449    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281829    4.439985   16.342579    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986961    2.198930   16.335996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695963    4.442380   16.270653    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427311    2.200768   16.294207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729260    5.927589   14.194076    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009652    8.145104   14.191036    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293506    5.904811   14.209875    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577856    8.151523   14.179389    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578403    6.654430   16.265597    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281682    8.852923   16.287885    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999418    6.651938   16.310564    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292106    1.464466   14.184886    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580524    3.699371   14.185486    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165321    4.443587   16.258947    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577625    2.198927   16.309024    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160247    5.927826   14.184964    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440786    8.145339   14.183807    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715440    8.880026   16.277153    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432244    6.664639   16.306891    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142988    8.876782   16.275674    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351758    1.782535   19.741427    ( 0.0000,  0.0000,  0.0000)
  49 H      7.591649    2.686396   18.599628    ( 0.0000,  0.0000,  0.0000)
  50 H      6.142334    2.374871   20.104952    ( 0.0000,  0.0000,  0.0000)
  51 H      3.070248    4.540575   19.687755    ( 0.0000,  0.0000,  0.0000)
  52 H      4.212574    4.509062   18.579528    ( 0.0000,  0.0000,  0.0000)
  53 H      0.836985    4.005859   19.680259    ( 0.0000,  0.0000,  0.0000)
  54 H      1.453305    4.897404   18.533848    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725476    1.433741   20.036397    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649602    3.177746   20.038862    ( 0.0000,  0.0000,  0.0000)
  57 H      0.391728    6.182262   19.664810    ( 0.0000,  0.0000,  0.0000)
  58 H      7.597444    6.795336   18.588087    ( 0.0000,  0.0000,  0.0000)
  59 H      6.787222    6.792125   19.999570    ( 0.0000,  0.0000,  0.0000)
  60 H      3.064830    9.046814   19.666714    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217819    8.900318   18.583497    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807348    8.462150   19.706616    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365804    9.361546   18.548285    ( 0.0000,  0.0000,  0.0000)
  64 H      4.881690    5.948161   20.281532    ( 0.0000,  0.0000,  0.0000)
  65 H      4.831709    7.527557   20.287783    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688193    2.597717   19.602887    ( 0.0000,  0.0000,  0.0000)
  67 O      4.083333    4.448274   19.580805    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347870    0.399769   19.561810    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157269    2.312794   20.426917    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748498    6.819930   19.583689    ( 0.0000,  0.0000,  0.0000)
  71 O      4.076904    8.980436   19.580611    ( 0.0000,  0.0000,  0.0000)
  72 O      1.404867    4.845068   19.545874    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358821    6.750154   20.637768    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855049    1.476932   14.198323    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148531    3.692546   14.185512    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445323    1.479256   14.205067    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723829    3.693719   14.182813    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996722    4.441250   16.331628    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694503    2.195518   16.332865    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412141    4.442256   16.253427    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137524    2.201739   16.296880    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442567    5.930230   14.190809    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721121    8.148070   14.190853    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007417    5.906866   14.210295    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289339    8.150669   14.183594    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291967    6.651809   16.282066    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995852    8.848840   16.297147    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713895    6.653496   16.310329    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.002774    1.462589   14.185628    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292485    3.696773   14.179024    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876136    4.443620   16.276426    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290202    2.195055   16.306832    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.872401    5.924892   14.188531    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152208    8.147692   14.179513    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427177    8.880958   16.279514    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147365    6.669860   16.296749    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854345    8.878400   16.267098    ( 0.0000,  0.0000,  0.0000)
 122 H      8.208499    1.718904   19.701326    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028479    2.627155   18.635572    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623707    2.508225   20.211703    ( 0.0000,  0.0000,  0.0000)
 125 H     10.215597    4.640149   19.883200    ( 0.0000,  0.0000,  0.0000)
 126 H     11.598439    4.494504   18.549200    ( 0.0000,  0.0000,  0.0000)
 127 H      8.630861    3.894904   19.991987    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309357    1.603284   20.116303    ( 0.0000,  0.0000,  0.0000)
 129 H     12.021583    3.571546   19.917633    ( 0.0000,  0.0000,  0.0000)
 130 H      8.644924    5.569949   19.932320    ( 0.0000,  0.0000,  0.0000)
 131 H     15.085419    7.059686   18.553919    ( 0.0000,  0.0000,  0.0000)
 132 H     13.833942    6.729244   20.072083    ( 0.0000,  0.0000,  0.0000)
 133 H     10.770945    8.943695   19.656860    ( 0.0000,  0.0000,  0.0000)
 134 H     11.942319    8.894593   18.580325    ( 0.0000,  0.0000,  0.0000)
 135 H      8.564826    8.329912   19.676072    ( 0.0000,  0.0000,  0.0000)
 136 H      9.134155    9.254957   18.530625    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358870    5.815566   20.034881    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349253    7.524565   20.090002    ( 0.0000,  0.0000,  0.0000)
 139 O     15.217705    2.625813   19.625528    ( 0.0000,  0.0000,  0.0000)
 140 O     11.550417    4.514927   19.559770    ( 0.0000,  0.0000,  0.0000)
 141 O      9.096288    0.289937   19.542413    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638909    2.494734   20.449884    ( 0.0000,  0.0000,  0.0000)
 143 O     15.203176    6.999929   19.562421    ( 0.0000,  0.0000,  0.0000)
 144 O     11.788567    8.891893   19.581584    ( 0.0000,  0.0000,  0.0000)
 145 O      9.178353    4.725224   20.252778    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834102    6.655777   20.436868    ( 0.0000,  0.0000,  0.0000)
 147 H      6.301327    2.929145   17.237585    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005258    2.929393   17.221692    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:57:09  -4.38   +inf  -544.327550    3             
iter:   2  07:57:58  -5.28  -3.54  -544.325741    3             
iter:   3  07:58:47  -5.93  -3.63  -544.324631    2             
iter:   4  07:59:36  -5.31  -3.80  -544.323927    3             
iter:   5  08:00:26  -6.07  -3.99  -544.323397    3             
iter:   6  08:01:15  -6.30  -4.21  -544.323301    2             
iter:   7  08:02:04  -6.04  -4.27  -544.323458    2             
iter:   8  08:02:53  -7.14  -4.46  -544.323415    2             
iter:   9  08:03:43  -6.69  -4.64  -544.323286    2             
iter:  10  08:04:32  -7.07  -4.74  -544.323256    2             
iter:  11  08:05:21  -7.82  -4.80  -544.323264    2             

Converged after 11 iterations.

Dipole moment: (94.017726, -18.824641, 0.996763) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.062052
Potential:     +915.783437
External:        +0.000000
XC:            -256.430939
Entropy (-ST):   -1.013235
Local:          +21.892908
--------------------------
Free energy:   -544.829882
Extrapolated:  -544.323264

Fermi level: -1.90228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02102    0.38314
  0   593     -1.97458    0.33663
  0   594     -1.88861    0.23294
  0   595     -1.86599    0.20513

  1   592     -2.03050    0.39141
  1   593     -2.02278    0.38470
  1   594     -1.98160    0.34426
  1   595     -1.85462    0.19152


No gap

Forces in eV/Ang:
  0 Cu    0.00176   -0.00745    0.03382
  1 Cu   -0.00783    0.00212    0.05433
  2 Cu   -0.00058   -0.00665    0.03798
  3 Cu    0.00217    0.00272    0.03217
  4 Cu   -0.00857   -0.01820   -0.07185
  5 Cu   -0.00316    0.01513    0.05116
  6 Cu   -0.00630   -0.01112   -0.05180
  7 Cu   -0.02536   -0.01338   -0.06840
  8 Cu   -0.00549    0.00754    0.00815
  9 Cu    0.00255   -0.00317   -0.00321
 10 Cu    0.00413    0.00064    0.00373
 11 Cu   -0.00059   -0.00206    0.00242
 12 Cu    0.00022   -0.00014    0.00682
 13 Cu    0.00025   -0.00532    0.00034
 14 Cu    0.00558   -0.00156   -0.00403
 15 Cu   -0.00056   -0.01057    0.00175
 16 Cu   -0.00038    0.00532    0.04918
 17 Cu    0.00929   -0.00039    0.03813
 18 Cu    0.00609    0.00073    0.03596
 19 Cu   -0.01000   -0.00099    0.04016
 20 Cu   -0.01566   -0.04236   -0.00758
 21 Cu   -0.00112    0.00852   -0.05114
 22 Cu   -0.01304    0.01645   -0.05895
 23 Cu   -0.01196   -0.00146    0.00243
 24 Cu    0.00530    0.00311   -0.00146
 25 Cu   -0.00707    0.00782    0.00370
 26 Cu    0.00046    0.00084    0.00320
 27 Cu   -0.00349   -0.00280    0.00211
 28 Cu    0.00729   -0.00014    0.00132
 29 Cu    0.00315   -0.00237    0.00076
 30 Cu    0.00170   -0.00301    0.04981
 31 Cu    0.00793   -0.00018    0.04498
 32 Cu    0.00474    0.00003   -0.09824
 33 Cu    0.00614   -0.01865   -0.08889
 34 Cu    0.00752    0.00672    0.00583
 35 Cu    0.00162    0.00154    0.00091
 36 Cu    0.00033    0.00376   -0.00208
 37 Cu    0.01202   -0.00550    0.00774
 38 Cu   -0.00333    0.00216    0.04198
 39 Cu    0.00213    0.00850    0.05623
 40 Cu   -0.00810   -0.00224   -0.06958
 41 Cu   -0.00129   -0.01251   -0.05588
 42 Cu    0.00557    0.00601   -0.02808
 43 Cu   -0.00868   -0.00036    0.00005
 44 Cu   -0.00477   -0.00216    0.00238
 45 Cu   -0.00033    0.00297   -0.00289
 46 Cu   -0.00554    0.00136    0.00124
 47 Cu    0.00157    0.00803   -0.00043
 48 H    -0.00832    0.02811   -0.00074
 49 H    -0.02120    0.00184   -0.04236
 50 H    -0.01316    0.00453    0.02038
 51 H     0.03172    0.00351   -0.00241
 52 H     0.01606    0.00338   -0.03350
 53 H     0.01719    0.01647   -0.00785
 54 H     0.01399    0.00303   -0.03640
 55 H    -0.01378   -0.00669    0.01067
 56 H    -0.00333    0.01110    0.00741
 57 H    -0.00031   -0.00309    0.00670
 58 H    -0.01646   -0.02760   -0.01467
 59 H    -0.02011   -0.01062    0.00599
 60 H     0.00500    0.00122    0.00184
 61 H     0.00669   -0.00548   -0.05258
 62 H     0.01287    0.02687    0.00784
 63 H     0.00549    0.00487    0.02474
 64 H    -0.02173   -0.02481   -0.01110
 65 H    -0.00190    0.01191   -0.00961
 66 O     0.03922   -0.04533    0.03037
 67 O    -0.05277   -0.00458    0.03167
 68 O    -0.01634   -0.02997   -0.04268
 69 O     0.02170   -0.00152   -0.02339
 70 O     0.03151   -0.02667   -0.03376
 71 O    -0.01299    0.00110    0.04518
 72 O     0.02260   -0.00978    0.04219
 73 O     0.02148    0.00815    0.01485
 74 Cu    0.00311   -0.00536    0.03551
 75 Cu   -0.00817    0.00105    0.05240
 76 Cu   -0.00171   -0.00548    0.03871
 77 Cu    0.00091    0.00248    0.02969
 78 Cu   -0.01998   -0.01573   -0.06531
 79 Cu   -0.00108    0.01964    0.04019
 80 Cu   -0.00774   -0.01965   -0.06878
 81 Cu   -0.02689   -0.01052   -0.07271
 82 Cu   -0.00644    0.00902    0.00847
 83 Cu    0.00262   -0.00386   -0.00431
 84 Cu    0.00376   -0.00167    0.00271
 85 Cu    0.00072   -0.00250    0.00180
 86 Cu   -0.00027   -0.00782    0.00667
 87 Cu    0.00456   -0.00117    0.00010
 88 Cu    0.00490    0.00150   -0.00266
 89 Cu   -0.00668   -0.01029    0.00070
 90 Cu   -0.00100    0.00385    0.04969
 91 Cu    0.00954    0.00074    0.03973
 92 Cu    0.00523    0.00220    0.03742
 93 Cu   -0.00931   -0.00122    0.04393
 94 Cu   -0.01344   -0.03984   -0.00395
 95 Cu    0.00282    0.01209   -0.05786
 96 Cu   -0.01512    0.01830   -0.07083
 97 Cu   -0.00784   -0.00047    0.00350
 98 Cu    0.00820    0.00062    0.00189
 99 Cu   -0.00633    0.00603    0.00328
100 Cu    0.00077   -0.00129    0.00111
101 Cu   -0.00172    0.00027   -0.00209
102 Cu    0.00376   -0.00573    0.00421
103 Cu    0.00041    0.00268    0.00302
104 Cu    0.00020   -0.00259    0.04985
105 Cu    0.00739    0.00084    0.04390
106 Cu    0.00764   -0.00292   -0.08736
107 Cu    0.00129   -0.01077   -0.07992
108 Cu    0.00683    0.00281    0.00496
109 Cu   -0.00001    0.00405    0.00466
110 Cu    0.00220    0.00505    0.00604
111 Cu    0.00496    0.00134    0.00824
112 Cu   -0.00280    0.00246    0.04006
113 Cu    0.00117    0.00569    0.05425
114 Cu   -0.00834   -0.01327   -0.06700
115 Cu    0.00192   -0.00966   -0.06448
116 Cu    0.00437    0.00300   -0.02410
117 Cu   -0.00735   -0.00081    0.00191
118 Cu   -0.00064   -0.00160    0.00387
119 Cu   -0.00178   -0.00105   -0.00533
120 Cu   -0.00466    0.00076    0.00260
121 Cu   -0.00163    0.01358   -0.00171
122 H    -0.02320    0.02476   -0.00975
123 H    -0.00283    0.01651    0.00602
124 H     0.04891    0.02276   -0.01346
125 H    -0.01565    0.00656    0.01034
126 H     0.01892   -0.00920    0.03267
127 H     0.01349    0.00165   -0.00754
128 H    -0.00621    0.00735    0.00906
129 H     0.01473   -0.01095    0.00510
130 H    -0.00508    0.01204   -0.00536
131 H    -0.00605    0.00179   -0.01905
132 H     0.00868   -0.00999   -0.00405
133 H    -0.00468    0.00224   -0.00064
134 H    -0.00747    0.00097   -0.01206
135 H     0.01995    0.06314   -0.00940
136 H    -0.02120   -0.01074   -0.04227
137 H     0.00558   -0.01030    0.00620
138 H    -0.00875    0.01524    0.00330
139 O     0.02168   -0.02028   -0.01429
140 O    -0.01939    0.03294   -0.07380
141 O    -0.07372   -0.10667    0.05338
142 O    -0.04744   -0.03458    0.00300
143 O     0.01922   -0.00225    0.01384
144 O    -0.01033   -0.00071    0.00959
145 O     0.01508   -0.06554   -0.01076
146 O    -0.01316   -0.01291   -0.00758
147 H     0.00102    0.00125   -0.01271
148 H     0.00021    0.00097   -0.01500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145235    1.475741   14.197035    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440086    3.691393   14.182094    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735040    1.478449   14.204024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010687    3.694800   14.189285    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282846    4.437139   16.344780    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989218    2.199121   16.336513    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695957    4.442915   16.271488    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427847    2.201626   16.292397    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728404    5.927609   14.193838    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009318    8.145379   14.190506    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292151    5.905483   14.210184    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576513    8.152197   14.178953    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576560    6.654694   16.266146    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281088    8.855019   16.287318    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999436    6.651409   16.307698    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292015    1.464748   14.184283    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580335    3.700104   14.184887    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163895    4.444481   16.259033    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579407    2.198246   16.307877    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156999    5.928406   14.184396    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440071    8.146088   14.183621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714497    8.880981   16.275731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430578    6.664386   16.303578    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142379    8.876794   16.272842    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354082    1.786117   19.739500    ( 0.0000,  0.0000,  0.0000)
  49 H      7.603563    2.695932   18.602084    ( 0.0000,  0.0000,  0.0000)
  50 H      6.143076    2.375946   20.107560    ( 0.0000,  0.0000,  0.0000)
  51 H      3.071487    4.541385   19.687958    ( 0.0000,  0.0000,  0.0000)
  52 H      4.215324    4.509744   18.576230    ( 0.0000,  0.0000,  0.0000)
  53 H      0.844573    4.006078   19.678310    ( 0.0000,  0.0000,  0.0000)
  54 H      1.461291    4.899156   18.529921    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725856    1.433964   20.034603    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649163    3.181024   20.036296    ( 0.0000,  0.0000,  0.0000)
  57 H      0.396730    6.182527   19.665443    ( 0.0000,  0.0000,  0.0000)
  58 H      7.602928    6.762899   18.589739    ( 0.0000,  0.0000,  0.0000)
  59 H      6.785476    6.777008   19.998973    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065124    9.048852   19.666214    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217784    8.902832   18.580552    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809860    8.463496   19.706418    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367441    9.361243   18.547317    ( 0.0000,  0.0000,  0.0000)
  64 H      4.877441    5.949498   20.281175    ( 0.0000,  0.0000,  0.0000)
  65 H      4.833185    7.530121   20.285982    ( 0.0000,  0.0000,  0.0000)
  66 O      7.695717    2.595883   19.605324    ( 0.0000,  0.0000,  0.0000)
  67 O      4.086361    4.447218   19.583620    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347123    0.399652   19.560814    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156981    2.313675   20.427460    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748772    6.798157   19.583134    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074546    8.980881   19.583551    ( 0.0000,  0.0000,  0.0000)
  72 O      1.418284    4.846261   19.547216    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358848    6.751161   20.637094    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856426    1.476965   14.195276    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148652    3.693317   14.185657    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445191    1.479215   14.203949    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723341    3.694287   14.183937    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997213    4.438944   16.333478    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696297    2.195490   16.332881    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412152    4.442878   16.255621    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137504    2.203101   16.295226    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441806    5.929994   14.191266    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721076    8.148258   14.190564    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005435    5.907167   14.210442    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287424    8.151480   14.182807    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289912    6.652163   16.281390    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995297    8.850180   16.297649    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714144    6.653420   16.308717    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.002623    1.462965   14.185054    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291307    3.697308   14.178905    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875166    4.444632   16.277993    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290760    2.194376   16.304791    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869514    5.925871   14.187894    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152441    8.147953   14.179509    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426163    8.881416   16.278286    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145962    6.669355   16.294412    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854260    8.879050   16.264402    ( 0.0000,  0.0000,  0.0000)
 122 H      8.211051    1.715558   19.700679    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027808    2.631948   18.635606    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623781    2.508514   20.213456    ( 0.0000,  0.0000,  0.0000)
 125 H     10.199635    4.643774   19.893585    ( 0.0000,  0.0000,  0.0000)
 126 H     11.591676    4.499305   18.548131    ( 0.0000,  0.0000,  0.0000)
 127 H      8.634162    3.890915   19.998845    ( 0.0000,  0.0000,  0.0000)
 128 H     12.310257    1.606969   20.117419    ( 0.0000,  0.0000,  0.0000)
 129 H     12.018580    3.577260   19.916175    ( 0.0000,  0.0000,  0.0000)
 130 H      8.638244    5.565538   19.934907    ( 0.0000,  0.0000,  0.0000)
 131 H     15.088107    7.058136   18.552902    ( 0.0000,  0.0000,  0.0000)
 132 H     13.832724    6.726161   20.073103    ( 0.0000,  0.0000,  0.0000)
 133 H     10.770091    8.939439   19.655703    ( 0.0000,  0.0000,  0.0000)
 134 H     11.942198    8.894322   18.580408    ( 0.0000,  0.0000,  0.0000)
 135 H      8.561902    8.316305   19.677330    ( 0.0000,  0.0000,  0.0000)
 136 H      9.126646    9.239979   18.531982    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358887    5.814979   20.038828    ( 0.0000,  0.0000,  0.0000)
 138 H     12.350807    7.522113   20.091048    ( 0.0000,  0.0000,  0.0000)
 139 O     15.219830    2.629483   19.625700    ( 0.0000,  0.0000,  0.0000)
 140 O     11.548543    4.518383   19.558411    ( 0.0000,  0.0000,  0.0000)
 141 O      9.086584    0.272083   19.545267    ( 0.0000,  0.0000,  0.0000)
 142 O     12.637458    2.495331   20.448866    ( 0.0000,  0.0000,  0.0000)
 143 O     15.204569    6.999399   19.562368    ( 0.0000,  0.0000,  0.0000)
 144 O     11.788087    8.890872   19.580588    ( 0.0000,  0.0000,  0.0000)
 145 O      9.177301    4.719924   20.258168    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834787    6.655741   20.435939    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306035    2.923627   17.239702    ( 0.0000,  0.0000,  0.0000)
 148 H     14.008917    2.924208   17.222863    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:06:46  -3.56   +inf  -544.350939    2             
iter:   2  08:07:35  -4.50  -3.16  -544.338662    3             
iter:   3  08:08:25  -5.06  -3.25  -544.332032    2             
iter:   4  08:09:14  -4.87  -3.38  -544.326252    3             
iter:   5  08:10:03  -5.12  -3.58  -544.324054    3             
iter:   6  08:10:53  -5.43  -3.67  -544.323490    3             
iter:   7  08:11:42  -5.80  -3.80  -544.323235    2             
iter:   8  08:12:31  -5.68  -3.95  -544.322988    2             
iter:   9  08:13:21  -6.09  -4.10  -544.322753    2             
iter:  10  08:14:10  -6.72  -4.27  -544.322700    2             
iter:  11  08:15:00  -6.76  -4.28  -544.322742    2             
iter:  12  08:15:49  -6.63  -4.46  -544.322734    2             
iter:  13  08:16:38  -7.26  -4.60  -544.322727    2             
iter:  14  08:17:28  -7.28  -4.69  -544.322708    2             
iter:  15  08:18:17  -7.59  -4.86  -544.322697    2             

Converged after 15 iterations.

Dipole moment: (94.322022, -19.354675, 0.994422) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.816468
Potential:     +915.594310
External:        +0.000000
XC:            -256.488835
Entropy (-ST):   -1.013484
Local:          +21.895038
--------------------------
Free energy:   -544.829439
Extrapolated:  -544.322697

Fermi level: -1.90368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02200    0.38276
  0   593     -1.97552    0.33614
  0   594     -1.89013    0.23310
  0   595     -1.86728    0.20500

  1   592     -2.03151    0.39108
  1   593     -2.02375    0.38433
  1   594     -1.98343    0.34472
  1   595     -1.85562    0.19106


No gap

Forces in eV/Ang:
  0 Cu    0.00159   -0.00737    0.03241
  1 Cu   -0.00887    0.00288    0.05304
  2 Cu   -0.00005   -0.00625    0.03628
  3 Cu    0.00231    0.00375    0.03057
  4 Cu   -0.00885   -0.01628   -0.07267
  5 Cu   -0.00158    0.01439    0.04425
  6 Cu   -0.00757   -0.00990   -0.05296
  7 Cu   -0.02577   -0.01363   -0.07060
  8 Cu   -0.01039    0.00801    0.02077
  9 Cu    0.00413    0.00379   -0.00188
 10 Cu    0.01221    0.00414    0.00615
 11 Cu    0.00034   -0.00448    0.00235
 12 Cu   -0.00289    0.01221    0.00802
 13 Cu   -0.01245   -0.00460   -0.00323
 14 Cu    0.00533   -0.00248   -0.00244
 15 Cu   -0.00167   -0.01053    0.00447
 16 Cu   -0.00077    0.00523    0.04809
 17 Cu    0.00911   -0.00108    0.03823
 18 Cu    0.00562    0.00024    0.03396
 19 Cu   -0.01061   -0.00155    0.03925
 20 Cu   -0.01607   -0.04321   -0.00975
 21 Cu   -0.00203    0.00822   -0.05149
 22 Cu   -0.01491    0.01706   -0.06198
 23 Cu   -0.01633   -0.00163   -0.00054
 24 Cu    0.00341    0.00334   -0.00052
 25 Cu   -0.00354    0.00171    0.00181
 26 Cu    0.00507   -0.00062    0.00374
 27 Cu   -0.00096   -0.00527    0.00090
 28 Cu    0.00423   -0.01134   -0.00171
 29 Cu   -0.00067   -0.00211    0.01160
 30 Cu    0.00110   -0.00317    0.04905
 31 Cu    0.00826    0.00066    0.04458
 32 Cu    0.00428   -0.00060   -0.10299
 33 Cu    0.00599   -0.01564   -0.09443
 34 Cu    0.00900    0.01036    0.00722
 35 Cu    0.00254   -0.00214    0.00554
 36 Cu    0.00627    0.00181   -0.00042
 37 Cu    0.01513   -0.00092    0.00728
 38 Cu   -0.00279    0.00159    0.03976
 39 Cu    0.00252    0.00777    0.05457
 40 Cu   -0.00816   -0.00155   -0.07142
 41 Cu   -0.00176   -0.01261   -0.05721
 42 Cu    0.00446    0.00632   -0.02834
 43 Cu    0.00386   -0.00207   -0.00044
 44 Cu   -0.00344   -0.00887   -0.00472
 45 Cu    0.00507   -0.00244    0.00490
 46 Cu   -0.00008    0.00111    0.01092
 47 Cu    0.00221    0.00944    0.00692
 48 H    -0.01180    0.02531   -0.00125
 49 H    -0.01857   -0.02512   -0.01632
 50 H    -0.05388   -0.00580    0.02815
 51 H     0.05160   -0.00662    0.00566
 52 H    -0.00108   -0.01222    0.16350
 53 H     0.08435    0.10232   -0.00347
 54 H     0.02226    0.00689    0.11823
 55 H    -0.00379    0.01663    0.03295
 56 H     0.00516   -0.00088    0.02245
 57 H    -0.03336    0.04842    0.00031
 58 H    -0.04071   -0.02860   -0.11242
 59 H    -0.00825   -0.00979   -0.00954
 60 H    -0.08776    0.00546    0.02038
 61 H    -0.02432    0.00806    0.14429
 62 H    -0.04562   -0.05365    0.01604
 63 H    -0.00199   -0.00105    0.03165
 64 H     0.00852    0.01470    0.01305
 65 H     0.01409   -0.00295    0.00173
 66 O    -0.01789   -0.01394    0.00356
 67 O    -0.04127    0.01599   -0.18569
 68 O     0.04087    0.06264   -0.06012
 69 O     0.04769    0.00128   -0.07389
 70 O     0.02288   -0.01361    0.08226
 71 O     0.12255   -0.01385   -0.18391
 72 O    -0.05072   -0.09940   -0.12311
 73 O    -0.00981   -0.02676   -0.01695
 74 Cu    0.00327   -0.00526    0.03592
 75 Cu   -0.00849    0.00146    0.05195
 76 Cu   -0.00136   -0.00523    0.03929
 77 Cu    0.00102    0.00330    0.03017
 78 Cu   -0.02022   -0.01428   -0.06557
 79 Cu    0.00085    0.01779    0.03383
 80 Cu   -0.00982   -0.01840   -0.06974
 81 Cu   -0.02761   -0.01148   -0.07555
 82 Cu   -0.01503    0.01278    0.02017
 83 Cu   -0.00139   -0.00100   -0.00275
 84 Cu    0.00737    0.00201    0.00724
 85 Cu   -0.00060   -0.00518    0.00062
 86 Cu   -0.00309    0.00199    0.00314
 87 Cu   -0.00667   -0.00071   -0.00404
 88 Cu    0.00456   -0.00052   -0.01294
 89 Cu   -0.00345   -0.01107    0.00372
 90 Cu   -0.00075    0.00382    0.04859
 91 Cu    0.00971   -0.00005    0.03840
 92 Cu    0.00510    0.00193    0.03705
 93 Cu   -0.00927   -0.00177    0.04380
 94 Cu   -0.01510   -0.04073   -0.00669
 95 Cu    0.00063    0.01156   -0.05787
 96 Cu   -0.01724    0.01810   -0.07404
 97 Cu   -0.01170    0.00084   -0.00110
 98 Cu    0.00464    0.00092    0.00195
 99 Cu   -0.00151    0.00185    0.00266
100 Cu    0.00634   -0.00386    0.00311
101 Cu    0.00127   -0.00268   -0.00034
102 Cu    0.00223   -0.01357    0.00020
103 Cu   -0.00390    0.00145    0.00937
104 Cu    0.00002   -0.00258    0.04919
105 Cu    0.00811    0.00166    0.04224
106 Cu    0.00630   -0.00329   -0.09365
107 Cu    0.00273   -0.00816   -0.08406
108 Cu    0.00514    0.00357    0.00471
109 Cu    0.00280    0.00295    0.00576
110 Cu    0.00452    0.00391    0.00450
111 Cu    0.01285    0.00339    0.00948
112 Cu   -0.00258    0.00207    0.03991
113 Cu    0.00142    0.00514    0.05478
114 Cu   -0.00789   -0.01172   -0.06754
115 Cu    0.00155   -0.01030   -0.06433
116 Cu    0.00366    0.00374   -0.02330
117 Cu    0.00452   -0.00479    0.00275
118 Cu   -0.00347   -0.00623   -0.00528
119 Cu    0.00416   -0.00275   -0.00450
120 Cu   -0.00174    0.00104    0.01240
121 Cu   -0.00207    0.01203    0.00412
122 H    -0.02094   -0.00741   -0.01214
123 H     0.00342    0.01525    0.03093
124 H     0.00604    0.02637   -0.00420
125 H     0.13060   -0.02560   -0.06257
126 H     0.02903   -0.01547    0.03711
127 H    -0.03867   -0.12755   -0.03563
128 H    -0.05621   -0.11385   -0.03804
129 H     0.00442    0.01770   -0.03273
130 H     0.00010    0.00425    0.01677
131 H    -0.00350   -0.00010    0.01156
132 H     0.05113    0.00225   -0.02451
133 H     0.02304   -0.00528   -0.00062
134 H    -0.00444    0.00115   -0.03834
135 H    -0.09178   -0.11863    0.01350
136 H    -0.03442   -0.03137    0.02371
137 H    -0.02524   -0.05539   -0.03282
138 H    -0.03577    0.06814   -0.02615
139 O     0.01554   -0.00748   -0.03499
140 O     0.04096    0.03814   -0.03797
141 O     0.05349    0.09212   -0.04679
142 O     0.05612    0.07798    0.05632
143 O     0.05892   -0.06442   -0.00631
144 O    -0.05980    0.00588    0.04400
145 O    -0.14427    0.10941    0.08549
146 O    -0.00654   -0.04492    0.07872
147 H    -0.00406    0.00953   -0.01357
148 H    -0.00530    0.00891   -0.01519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145058    1.475463   14.198594    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440583    3.691330   14.182117    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735437    1.478369   14.204474    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010948    3.694470   14.188842    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282306    4.438649   16.343612    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988020    2.199020   16.336239    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695960    4.442631   16.271045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427563    2.201171   16.293357    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728858    5.927598   14.193964    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009495    8.145233   14.190787    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292870    5.905126   14.210020    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577225    8.151839   14.179184    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577538    6.654554   16.265854    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281403    8.853907   16.287619    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999426    6.651690   16.309219    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292063    1.464598   14.184603    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580435    3.699715   14.185205    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164651    4.444007   16.258987    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578461    2.198608   16.308486    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158722    5.928098   14.184697    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440450    8.145690   14.183720    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714997    8.880474   16.276486    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431462    6.664520   16.305336    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142702    8.876787   16.274345    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352849    1.784216   19.740523    ( 0.0000,  0.0000,  0.0000)
  49 H      7.597242    2.690872   18.600781    ( 0.0000,  0.0000,  0.0000)
  50 H      6.142682    2.375376   20.106176    ( 0.0000,  0.0000,  0.0000)
  51 H      3.070830    4.540955   19.687850    ( 0.0000,  0.0000,  0.0000)
  52 H      4.213865    4.509382   18.577980    ( 0.0000,  0.0000,  0.0000)
  53 H      0.840547    4.005962   19.679344    ( 0.0000,  0.0000,  0.0000)
  54 H      1.457054    4.898226   18.532005    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725654    1.433846   20.035555    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649396    3.179285   20.037658    ( 0.0000,  0.0000,  0.0000)
  57 H      0.394076    6.182386   19.665107    ( 0.0000,  0.0000,  0.0000)
  58 H      7.600018    6.780109   18.588863    ( 0.0000,  0.0000,  0.0000)
  59 H      6.786403    6.785028   19.999290    ( 0.0000,  0.0000,  0.0000)
  60 H      3.064968    9.047771   19.666479    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217803    8.901498   18.582115    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808527    8.462782   19.706523    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366572    9.361404   18.547830    ( 0.0000,  0.0000,  0.0000)
  64 H      4.879696    5.948789   20.281365    ( 0.0000,  0.0000,  0.0000)
  65 H      4.832402    7.528761   20.286938    ( 0.0000,  0.0000,  0.0000)
  66 O      7.691725    2.596856   19.604031    ( 0.0000,  0.0000,  0.0000)
  67 O      4.084755    4.447778   19.582126    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347520    0.399714   19.561342    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157134    2.313208   20.427172    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748627    6.809709   19.583428    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075797    8.980645   19.581991    ( 0.0000,  0.0000,  0.0000)
  72 O      1.411166    4.845628   19.546504    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358833    6.750627   20.637452    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855695    1.476948   14.196893    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148587    3.692908   14.185580    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445261    1.479237   14.204542    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723600    3.693986   14.183341    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996953    4.440168   16.332497    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695345    2.195505   16.332873    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412146    4.442548   16.254457    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137515    2.202378   16.296104    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442210    5.930120   14.191024    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721100    8.148158   14.190717    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006487    5.907008   14.210364    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288440    8.151050   14.183225    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291002    6.651975   16.281749    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995591    8.849469   16.297382    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714012    6.653460   16.309572    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.002703    1.462766   14.185359    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291932    3.697024   14.178968    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875681    4.444095   16.277162    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290464    2.194736   16.305874    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871046    5.925351   14.188232    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152317    8.147815   14.179511    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426701    8.881173   16.278938    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146706    6.669623   16.295652    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854305    8.878705   16.265833    ( 0.0000,  0.0000,  0.0000)
 122 H      8.209697    1.717333   19.701022    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028164    2.629405   18.635588    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623742    2.508360   20.212526    ( 0.0000,  0.0000,  0.0000)
 125 H     10.208104    4.641851   19.888075    ( 0.0000,  0.0000,  0.0000)
 126 H     11.595264    4.496758   18.548698    ( 0.0000,  0.0000,  0.0000)
 127 H      8.632411    3.893032   19.995206    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309780    1.605014   20.116827    ( 0.0000,  0.0000,  0.0000)
 129 H     12.020173    3.574228   19.916949    ( 0.0000,  0.0000,  0.0000)
 130 H      8.641788    5.567879   19.933534    ( 0.0000,  0.0000,  0.0000)
 131 H     15.086681    7.058959   18.553442    ( 0.0000,  0.0000,  0.0000)
 132 H     13.833371    6.727797   20.072562    ( 0.0000,  0.0000,  0.0000)
 133 H     10.770544    8.941697   19.656317    ( 0.0000,  0.0000,  0.0000)
 134 H     11.942262    8.894466   18.580364    ( 0.0000,  0.0000,  0.0000)
 135 H      8.563453    8.323525   19.676663    ( 0.0000,  0.0000,  0.0000)
 136 H      9.130630    9.247926   18.531262    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358878    5.815290   20.036734    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349982    7.523414   20.090493    ( 0.0000,  0.0000,  0.0000)
 139 O     15.218702    2.627535   19.625609    ( 0.0000,  0.0000,  0.0000)
 140 O     11.549537    4.516549   19.559132    ( 0.0000,  0.0000,  0.0000)
 141 O      9.091733    0.281556   19.543752    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638228    2.495014   20.449406    ( 0.0000,  0.0000,  0.0000)
 143 O     15.203830    6.999680   19.562396    ( 0.0000,  0.0000,  0.0000)
 144 O     11.788342    8.891413   19.581116    ( 0.0000,  0.0000,  0.0000)
 145 O      9.177859    4.722736   20.255308    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834424    6.655760   20.436432    ( 0.0000,  0.0000,  0.0000)
 147 H      6.303537    2.926554   17.238579    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006976    2.926959   17.222241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:19:42  -4.12   +inf  -544.331684    2             
iter:   2  08:20:31  -5.16  -3.47  -544.328118    3             
iter:   3  08:21:21  -5.64  -3.58  -544.327457    2             
iter:   4  08:22:10  -5.40  -3.64  -544.325802    2             
iter:   5  08:22:59  -5.61  -3.82  -544.325269    2             
iter:   6  08:23:49  -5.97  -3.95  -544.324852    3             
iter:   7  08:24:38  -6.19  -4.08  -544.324783    2             
iter:   8  08:25:27  -6.19  -4.25  -544.324869    2             
iter:   9  08:26:17  -6.40  -4.37  -544.324755    2             
iter:  10  08:27:06  -7.23  -4.60  -544.324767    2             
iter:  11  08:27:55  -7.21  -4.61  -544.324742    2             
iter:  12  08:28:45  -6.96  -4.73  -544.324697    2             
iter:  13  08:29:34  -7.82  -4.88  -544.324700    2             

Converged after 13 iterations.

Dipole moment: (94.161656, -19.082479, 0.996704) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.004664
Potential:     +915.741830
External:        +0.000000
XC:            -256.453184
Entropy (-ST):   -1.013387
Local:          +21.898011
--------------------------
Free energy:   -544.831394
Extrapolated:  -544.324700

Fermi level: -1.90267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02122    0.38296
  0   593     -1.97477    0.33641
  0   594     -1.88908    0.23303
  0   595     -1.86636    0.20510

  1   592     -2.03070    0.39124
  1   593     -2.02296    0.38452
  1   594     -1.98218    0.34446
  1   595     -1.85481    0.19129


No gap

Forces in eV/Ang:
  0 Cu    0.00156   -0.00699    0.03290
  1 Cu   -0.00858    0.00177    0.05358
  2 Cu   -0.00021   -0.00598    0.03674
  3 Cu    0.00215    0.00250    0.03092
  4 Cu   -0.00838   -0.01773   -0.07266
  5 Cu   -0.00217    0.01445    0.04689
  6 Cu   -0.00734   -0.01112   -0.05270
  7 Cu   -0.02562   -0.01351   -0.07011
  8 Cu   -0.00784    0.00772    0.01380
  9 Cu    0.00355   -0.00008   -0.00469
 10 Cu    0.00804    0.00239    0.00326
 11 Cu   -0.00027   -0.00356    0.00088
 12 Cu   -0.00086    0.00618    0.00571
 13 Cu   -0.00511   -0.00392   -0.00146
 14 Cu    0.00664   -0.00152   -0.00421
 15 Cu   -0.00155   -0.01078    0.00086
 16 Cu   -0.00073    0.00500    0.04864
 17 Cu    0.00886   -0.00010    0.03829
 18 Cu    0.00577    0.00007    0.03475
 19 Cu   -0.01030   -0.00046    0.03961
 20 Cu   -0.01591   -0.04208   -0.00933
 21 Cu   -0.00179    0.00825   -0.05167
 22 Cu   -0.01394    0.01690   -0.06060
 23 Cu   -0.01430   -0.00149   -0.00079
 24 Cu    0.00432    0.00337   -0.00257
 25 Cu   -0.00501    0.00492    0.00282
 26 Cu    0.00254   -0.00026    0.00300
 27 Cu   -0.00116   -0.00409   -0.00029
 28 Cu    0.00672   -0.00764    0.00051
 29 Cu    0.00263   -0.00211    0.00560
 30 Cu    0.00106   -0.00289    0.04944
 31 Cu    0.00769   -0.00039    0.04477
 32 Cu    0.00398   -0.00054   -0.10135
 33 Cu    0.00608   -0.01759   -0.09229
 34 Cu    0.00780    0.00859    0.00457
 35 Cu    0.00208    0.00011    0.00318
 36 Cu    0.00254    0.00324   -0.00228
 37 Cu    0.01534   -0.00251    0.00746
 38 Cu   -0.00294    0.00133    0.04059
 39 Cu    0.00231    0.00896    0.05522
 40 Cu   -0.00783   -0.00144   -0.07111
 41 Cu   -0.00166   -0.01193   -0.05720
 42 Cu    0.00513    0.00628   -0.02826
 43 Cu   -0.00225   -0.00089   -0.00212
 44 Cu   -0.00421   -0.00531   -0.00231
 45 Cu    0.00276   -0.00034   -0.00164
 46 Cu   -0.00260    0.00104    0.00481
 47 Cu    0.00124    0.00893    0.00037
 48 H    -0.01036    0.02663   -0.00072
 49 H    -0.02117   -0.01223   -0.03076
 50 H    -0.03312   -0.00123    0.02428
 51 H     0.04107   -0.00159    0.00191
 52 H     0.00788   -0.00425    0.06004
 53 H     0.04807    0.05674   -0.00509
 54 H     0.01696    0.00517    0.03657
 55 H    -0.00874    0.00443    0.02103
 56 H     0.00048    0.00534    0.01416
 57 H    -0.01613    0.02172    0.00354
 58 H    -0.02790   -0.02451   -0.06091
 59 H    -0.01517   -0.00889   -0.00101
 60 H    -0.03810    0.00311    0.01094
 61 H    -0.00786    0.00118    0.04066
 62 H    -0.01480   -0.01120    0.01114
 63 H     0.00155    0.00155    0.02775
 64 H    -0.00671   -0.00607    0.00046
 65 H     0.00592    0.00474   -0.00362
 66 O     0.01164   -0.03147    0.01705
 67 O    -0.04692    0.00373   -0.06649
 68 O     0.00895    0.01035   -0.04856
 69 O     0.03439   -0.00095   -0.04974
 70 O     0.02697   -0.02568    0.01810
 71 O     0.04901   -0.00451   -0.05846
 72 O    -0.00475   -0.05175   -0.03087
 73 O     0.00631   -0.00612    0.00022
 74 Cu    0.00333   -0.00500    0.03611
 75 Cu   -0.00779    0.00061    0.05255
 76 Cu   -0.00197   -0.00523    0.03922
 77 Cu    0.00081    0.00233    0.03015
 78 Cu   -0.01965   -0.01531   -0.06568
 79 Cu   -0.00008    0.01837    0.03630
 80 Cu   -0.00878   -0.01969   -0.06972
 81 Cu   -0.02692   -0.01092   -0.07460
 82 Cu   -0.01078    0.01115    0.01445
 83 Cu    0.00080   -0.00216   -0.00303
 84 Cu    0.00618    0.00012    0.00500
 85 Cu   -0.00012   -0.00423    0.00089
 86 Cu   -0.00307   -0.00302    0.00636
 87 Cu   -0.00277   -0.00084   -0.00125
 88 Cu    0.00393    0.00088   -0.00601
 89 Cu   -0.00465   -0.01099    0.00278
 90 Cu   -0.00037    0.00331    0.04930
 91 Cu    0.01000    0.00115    0.03901
 92 Cu    0.00514    0.00171    0.03772
 93 Cu   -0.00895   -0.00081    0.04419
 94 Cu   -0.01402   -0.03954   -0.00576
 95 Cu    0.00166    0.01170   -0.05812
 96 Cu   -0.01579    0.01820   -0.07270
 97 Cu   -0.01012    0.00012    0.00176
 98 Cu    0.00668    0.00106    0.00197
 99 Cu   -0.00398    0.00435    0.00221
100 Cu    0.00357   -0.00226    0.00125
101 Cu   -0.00150   -0.00127   -0.00166
102 Cu    0.00132   -0.01050    0.00120
103 Cu   -0.00331    0.00256    0.00650
104 Cu    0.00074   -0.00214    0.04960
105 Cu    0.00810    0.00049    0.04281
106 Cu    0.00695   -0.00321   -0.09131
107 Cu    0.00169   -0.00972   -0.08230
108 Cu    0.00599    0.00296    0.00405
109 Cu    0.00153    0.00316    0.00390
110 Cu    0.00491    0.00515    0.00167
111 Cu    0.00745    0.00264    0.00744
112 Cu   -0.00304    0.00202    0.04022
113 Cu    0.00096    0.00598    0.05507
114 Cu   -0.00824   -0.01225   -0.06784
115 Cu    0.00161   -0.00950   -0.06488
116 Cu    0.00397    0.00360   -0.02368
117 Cu   -0.00171   -0.00283    0.00345
118 Cu   -0.00182   -0.00434    0.00003
119 Cu    0.00042   -0.00225   -0.00325
120 Cu   -0.00280    0.00080    0.00620
121 Cu   -0.00019    0.01227    0.00317
122 H    -0.02299    0.00977   -0.01075
123 H    -0.00002    0.01508    0.01777
124 H     0.02829    0.02377   -0.00916
125 H     0.04845   -0.00952   -0.02323
126 H     0.02448   -0.01258    0.03424
127 H    -0.01089   -0.05934   -0.02161
128 H    -0.02921   -0.04858   -0.01358
129 H     0.00976    0.00212   -0.01335
130 H    -0.00271    0.00990    0.00356
131 H    -0.00496    0.00119   -0.00490
132 H     0.02830   -0.00384   -0.01369
133 H     0.00884   -0.00113   -0.00103
134 H    -0.00644    0.00135   -0.02478
135 H    -0.03129   -0.01903    0.00003
136 H    -0.02745   -0.01982   -0.01197
137 H    -0.00889   -0.03150   -0.01286
138 H    -0.02136    0.03957   -0.01081
139 O     0.02052   -0.01264   -0.02223
140 O     0.01522    0.03426   -0.06164
141 O    -0.02044   -0.02073    0.00372
142 O     0.00053    0.01632    0.02624
143 O     0.04021   -0.03313    0.00581
144 O    -0.03257    0.00356    0.02216
145 O    -0.04908    0.01142    0.03667
146 O    -0.00755   -0.02966    0.03361
147 H    -0.00154    0.00510   -0.01319
148 H    -0.00254    0.00502   -0.01491

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144840    1.476445   14.196943    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440634    3.690773   14.181251    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735625    1.478122   14.203634    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011079    3.694477   14.189664    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283669    4.436922   16.345512    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989389    2.198688   16.335548    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697322    4.442998   16.270910    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427449    2.200423   16.290955    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727408    5.927046   14.193371    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010413    8.145764   14.189455    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291740    5.906409   14.210602    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576567    8.152330   14.178668    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576835    6.654459   16.266877    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282307    8.855284   16.286403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000606    6.651012   16.306022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293304    1.465603   14.184590    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581151    3.700218   14.185073    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164060    4.445258   16.258093    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580932    2.198217   16.307823    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155314    5.928247   14.183498    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439792    8.145615   14.182869    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714869    8.881027   16.274504    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430280    6.664366   16.302222    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142588    8.877716   16.271020    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354292    1.790064   19.734104    ( 0.0000,  0.0000,  0.0000)
  49 H      7.610710    2.706186   18.600359    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139733    2.377440   20.106744    ( 0.0000,  0.0000,  0.0000)
  51 H      3.072680    4.541958   19.686988    ( 0.0000,  0.0000,  0.0000)
  52 H      4.219162    4.508245   18.578345    ( 0.0000,  0.0000,  0.0000)
  53 H      0.853265    4.009350   19.675635    ( 0.0000,  0.0000,  0.0000)
  54 H      1.469077    4.901184   18.529990    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724995    1.436008   20.036466    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648093    3.182964   20.037588    ( 0.0000,  0.0000,  0.0000)
  57 H      0.399985    6.183650   19.666528    ( 0.0000,  0.0000,  0.0000)
  58 H      7.606564    6.731704   18.587966    ( 0.0000,  0.0000,  0.0000)
  59 H      6.783121    6.762930   19.998875    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062771    9.050538   19.666425    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217407    8.904871   18.582550    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809374    8.463866   19.707944    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368292    9.360934   18.547352    ( 0.0000,  0.0000,  0.0000)
  64 H      4.873553    5.950363   20.281015    ( 0.0000,  0.0000,  0.0000)
  65 H      4.835509    7.531814   20.284503    ( 0.0000,  0.0000,  0.0000)
  66 O      7.694259    2.593837   19.603300    ( 0.0000,  0.0000,  0.0000)
  67 O      4.087084    4.446367   19.580565    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347130    0.401339   19.557184    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158580    2.314303   20.421242    ( 0.0000,  0.0000,  0.0000)
  70 O      7.750479    6.777428   19.584214    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075824    8.980504   19.579803    ( 0.0000,  0.0000,  0.0000)
  72 O      1.429642    4.845362   19.544368    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358185    6.751211   20.635839    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856445    1.477738   14.195564    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149537    3.693027   14.185559    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445898    1.478593   14.203854    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723577    3.693913   14.184675    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997570    4.438036   16.333543    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696608    2.195203   16.331847    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413142    4.443292   16.256314    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136180    2.202287   16.294568    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441189    5.929426   14.191775    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722499    8.148398   14.190242    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004590    5.907843   14.210485    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287097    8.151534   14.181929    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289968    6.652234   16.280620    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995992    8.849475   16.297807    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714787    6.653775   16.308124    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003557    1.463384   14.185160    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291325    3.697594   14.179153    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875829    4.445811   16.279434    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290916    2.194531   16.303703    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868135    5.925736   14.187864    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153033    8.147248   14.179395    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426152    8.880926   16.277504    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145674    6.669146   16.294331    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854668    8.880877   16.263312    ( 0.0000,  0.0000,  0.0000)
 122 H      8.206803    1.712426   19.696659    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027663    2.640004   18.633056    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625299    2.510791   20.209317    ( 0.0000,  0.0000,  0.0000)
 125 H     10.195015    4.644095   19.898960    ( 0.0000,  0.0000,  0.0000)
 126 H     11.587403    4.500831   18.549458    ( 0.0000,  0.0000,  0.0000)
 127 H      8.633751    3.881527   20.001498    ( 0.0000,  0.0000,  0.0000)
 128 H     12.306967    1.605164   20.117524    ( 0.0000,  0.0000,  0.0000)
 129 H     12.018345    3.578224   19.915754    ( 0.0000,  0.0000,  0.0000)
 130 H      8.631479    5.562802   19.938807    ( 0.0000,  0.0000,  0.0000)
 131 H     15.089853    7.057073   18.552437    ( 0.0000,  0.0000,  0.0000)
 132 H     13.834970    6.722658   20.072774    ( 0.0000,  0.0000,  0.0000)
 133 H     10.769111    8.935978   19.654675    ( 0.0000,  0.0000,  0.0000)
 134 H     11.941946    8.894557   18.579907    ( 0.0000,  0.0000,  0.0000)
 135 H      8.554338    8.301241   19.679633    ( 0.0000,  0.0000,  0.0000)
 136 H      9.117053    9.225299   18.535168    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358001    5.810678   20.040876    ( 0.0000,  0.0000,  0.0000)
 138 H     12.350589    7.522272   20.091846    ( 0.0000,  0.0000,  0.0000)
 139 O     15.220192    2.633472   19.621050    ( 0.0000,  0.0000,  0.0000)
 140 O     11.548646    4.522824   19.555931    ( 0.0000,  0.0000,  0.0000)
 141 O      9.076574    0.259577   19.544461    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638541    2.496031   20.448085    ( 0.0000,  0.0000,  0.0000)
 143 O     15.208367    6.996995   19.562676    ( 0.0000,  0.0000,  0.0000)
 144 O     11.785379    8.891038   19.580557    ( 0.0000,  0.0000,  0.0000)
 145 O      9.172522    4.716002   20.264992    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834951    6.653576   20.437884    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307183    2.922001   17.237450    ( 0.0000,  0.0000,  0.0000)
 148 H     14.010398    2.922720   17.219793    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:30:59  -3.36   +inf  -544.345295    3             
iter:   2  08:31:48  -4.58  -3.21  -544.338523    3             
iter:   3  08:32:38  -5.15  -3.30  -544.335606    2             
iter:   4  08:33:27  -4.41  -3.37  -544.332040    2             
iter:   5  08:34:16  -5.22  -3.51  -544.327928    3             
iter:   6  08:35:06  -5.33  -3.70  -544.327496    2             
iter:   7  08:35:55  -5.67  -3.87  -544.327598    3             
iter:   8  08:36:44  -6.18  -4.04  -544.327264    2             
iter:   9  08:37:33  -6.05  -4.17  -544.327135    2             
iter:  10  08:38:23  -6.79  -4.31  -544.327076    2             
iter:  11  08:39:12  -7.15  -4.40  -544.327084    2             
iter:  12  08:40:01  -6.77  -4.47  -544.327035    2             
iter:  13  08:40:51  -7.09  -4.58  -544.327048    2             
iter:  14  08:41:40  -7.44  -4.78  -544.327071    2             

Converged after 14 iterations.

Dipole moment: (94.340966, -19.646405, 1.007872) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.481977
Potential:     +915.391522
External:        +0.000000
XC:            -256.620935
Entropy (-ST):   -1.013455
Local:          +21.891048
--------------------------
Free energy:   -544.833799
Extrapolated:  -544.327071

Fermi level: -1.89836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.01637    0.38248
  0   593     -1.97009    0.33600
  0   594     -1.88491    0.23320
  0   595     -1.86118    0.20405

  1   592     -2.02643    0.39128
  1   593     -2.01835    0.38425
  1   594     -1.97852    0.34515
  1   595     -1.85046    0.19125


No gap

Forces in eV/Ang:
  0 Cu    0.00188   -0.00767    0.03284
  1 Cu   -0.00877    0.00311    0.05295
  2 Cu    0.00016   -0.00633    0.03649
  3 Cu    0.00261    0.00399    0.03072
  4 Cu   -0.00763   -0.01616   -0.07301
  5 Cu   -0.00168    0.01452    0.04489
  6 Cu   -0.00745   -0.00919   -0.05208
  7 Cu   -0.02443   -0.01296   -0.07029
  8 Cu   -0.00652    0.00314    0.01490
  9 Cu    0.00135    0.00786    0.00102
 10 Cu    0.01068    0.00353    0.00266
 11 Cu    0.00261   -0.00049   -0.00187
 12 Cu    0.00106    0.01350    0.00832
 13 Cu   -0.01028   -0.00423   -0.00104
 14 Cu   -0.00128   -0.00417   -0.00441
 15 Cu    0.00137   -0.00275    0.00831
 16 Cu   -0.00043    0.00556    0.04782
 17 Cu    0.00939   -0.00132    0.03789
 18 Cu    0.00580    0.00040    0.03407
 19 Cu   -0.01033   -0.00169    0.03957
 20 Cu   -0.01549   -0.04401   -0.01168
 21 Cu   -0.00212    0.00843   -0.04991
 22 Cu   -0.01659    0.01743   -0.06198
 23 Cu   -0.01216    0.00230   -0.00218
 24 Cu   -0.00306    0.00174    0.00275
 25 Cu   -0.00246   -0.00544   -0.00277
 26 Cu    0.00770   -0.00087    0.00497
 27 Cu    0.00172   -0.00266    0.00107
 28 Cu    0.00091   -0.01130   -0.00338
 29 Cu   -0.00455    0.00089    0.01389
 30 Cu    0.00136   -0.00352    0.04892
 31 Cu    0.00874    0.00102    0.04381
 32 Cu    0.00451   -0.00056   -0.10294
 33 Cu    0.00556   -0.01524   -0.09478
 34 Cu    0.00392    0.00668    0.00338
 35 Cu   -0.00121    0.00176    0.00605
 36 Cu    0.00717   -0.00298    0.00052
 37 Cu    0.01106    0.00288    0.00640
 38 Cu   -0.00261    0.00171    0.03987
 39 Cu    0.00293    0.00755    0.05499
 40 Cu   -0.00780   -0.00188   -0.07348
 41 Cu   -0.00122   -0.01322   -0.05760
 42 Cu    0.00389    0.00667   -0.02955
 43 Cu    0.01101   -0.00134    0.00048
 44 Cu   -0.00146   -0.00644   -0.00445
 45 Cu    0.00504   -0.00662    0.00028
 46 Cu    0.00113    0.00326    0.01161
 47 Cu   -0.00127    0.00132    0.00854
 48 H    -0.01912    0.02756   -0.01119
 49 H    -0.02635   -0.05392   -0.00838
 50 H     0.10148   -0.01028   -0.04720
 51 H     0.03100   -0.00658   -0.01348
 52 H     0.00711   -0.00356    0.00852
 53 H     0.05857    0.05431    0.00286
 54 H     0.02954    0.01207    0.01707
 55 H    -0.00659   -0.04038   -0.02028
 56 H     0.00580    0.01492   -0.01136
 57 H     0.01222   -0.00626   -0.00442
 58 H    -0.02854   -0.00965   -0.02106
 59 H     0.05021   -0.00712   -0.03313
 60 H     0.04652   -0.01089   -0.00847
 61 H     0.00015   -0.00725   -0.05633
 62 H    -0.00232    0.01168   -0.01384
 63 H    -0.00688   -0.00243   -0.09701
 64 H     0.01977    0.02958    0.01600
 65 H     0.00767    0.00463   -0.00953
 66 O     0.01068   -0.00083    0.00647
 67 O    -0.01094    0.00426    0.01314
 68 O     0.01313   -0.00675    0.11036
 69 O    -0.11802    0.04687    0.09639
 70 O    -0.08403    0.04188    0.00616
 71 O    -0.05664    0.01924    0.07061
 72 O    -0.04872   -0.05519   -0.02028
 73 O    -0.00132   -0.06011   -0.01396
 74 Cu    0.00288   -0.00541    0.03478
 75 Cu   -0.00931    0.00153    0.05092
 76 Cu   -0.00092   -0.00547    0.03843
 77 Cu    0.00113    0.00348    0.02874
 78 Cu   -0.01940   -0.01422   -0.06608
 79 Cu    0.00014    0.01754    0.03384
 80 Cu   -0.00958   -0.01781   -0.06872
 81 Cu   -0.02648   -0.01134   -0.07622
 82 Cu   -0.01220    0.00731    0.01263
 83 Cu   -0.00584    0.00204    0.00172
 84 Cu    0.00484    0.00333    0.00669
 85 Cu    0.00031   -0.00244   -0.00321
 86 Cu   -0.00266    0.01195    0.00114
 87 Cu   -0.01206   -0.00490   -0.00302
 88 Cu    0.00023   -0.00370   -0.01768
 89 Cu    0.00967   -0.00225    0.00667
 90 Cu   -0.00128    0.00394    0.04796
 91 Cu    0.00944   -0.00025    0.03853
 92 Cu    0.00459    0.00189    0.03555
 93 Cu   -0.00996   -0.00188    0.04299
 94 Cu   -0.01462   -0.04143   -0.00967
 95 Cu   -0.00017    0.01116   -0.05678
 96 Cu   -0.01860    0.01773   -0.07510
 97 Cu   -0.00938    0.00396   -0.00259
 98 Cu   -0.00207    0.00009    0.00334
 99 Cu    0.00112   -0.00389    0.00227
100 Cu    0.01048   -0.00284    0.00688
101 Cu   -0.00013   -0.00102    0.00484
102 Cu    0.00087   -0.01002    0.00022
103 Cu   -0.00604   -0.00067    0.01276
104 Cu   -0.00068   -0.00265    0.04883
105 Cu    0.00787    0.00192    0.04205
106 Cu    0.00692   -0.00302   -0.09468
107 Cu    0.00290   -0.00784   -0.08483
108 Cu    0.00202    0.00030    0.00303
109 Cu    0.00281    0.00429    0.00169
110 Cu    0.00425   -0.00061    0.00302
111 Cu    0.01781   -0.00126    0.00848
112 Cu   -0.00228    0.00219    0.03890
113 Cu    0.00133    0.00498    0.05370
114 Cu   -0.00813   -0.01209   -0.06850
115 Cu    0.00240   -0.01125   -0.06438
116 Cu    0.00289    0.00431   -0.02335
117 Cu    0.01023   -0.00486    0.00357
118 Cu   -0.00701   -0.00369   -0.00562
119 Cu    0.00777   -0.00281    0.00088
120 Cu   -0.00060    0.00438    0.01530
121 Cu   -0.00082   -0.00226    0.00326
122 H    -0.02188   -0.01911   -0.02390
123 H    -0.00421    0.00592   -0.03852
124 H    -0.03739    0.00967   -0.00057
125 H     0.06960   -0.01927   -0.04486
126 H     0.03952   -0.01136   -0.09382
127 H    -0.00324   -0.03783   -0.00527
128 H     0.00251   -0.00443   -0.00446
129 H    -0.00573    0.05550   -0.05129
130 H    -0.01154   -0.01635    0.02591
131 H     0.00914   -0.01074    0.03648
132 H    -0.02572    0.00445    0.00786
133 H    -0.03136   -0.00578   -0.00086
134 H    -0.01446    0.00158   -0.01712
135 H    -0.05884   -0.07155   -0.00734
136 H    -0.03276   -0.02657   -0.10285
137 H    -0.01887   -0.01802   -0.03629
138 H    -0.00271   -0.00159   -0.00545
139 O     0.03429    0.00844    0.05366
140 O     0.05827   -0.03275    0.14387
141 O     0.02697    0.05064    0.09918
142 O     0.02694    0.00235    0.00789
143 O    -0.01484    0.00945   -0.03232
144 O     0.00058    0.00398    0.02242
145 O    -0.09773    0.01606    0.02530
146 O     0.03066   -0.00543    0.00649
147 H    -0.00810    0.01320   -0.00880
148 H    -0.01049    0.01196   -0.00584

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144909    1.476133   14.197467    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440618    3.690950   14.181526    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735565    1.478200   14.203900    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011037    3.694475   14.189403    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283237    4.437470   16.344909    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988955    2.198793   16.335767    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696890    4.442881   16.270953    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427485    2.200660   16.291717    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727868    5.927221   14.193559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010122    8.145596   14.189878    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292098    5.906002   14.210417    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576776    8.152174   14.178832    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577058    6.654489   16.266552    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282020    8.854847   16.286788    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000232    6.651227   16.307036    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292911    1.465285   14.184594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580924    3.700058   14.185115    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164248    4.444861   16.258377    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580148    2.198341   16.308034    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156395    5.928200   14.183878    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440001    8.145639   14.183139    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714910    8.880852   16.275132    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430655    6.664415   16.303210    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142624    8.877421   16.272074    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353834    1.788209   19.736140    ( 0.0000,  0.0000,  0.0000)
  49 H      7.606438    2.701328   18.600493    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140668    2.376785   20.106564    ( 0.0000,  0.0000,  0.0000)
  51 H      3.072093    4.541640   19.687261    ( 0.0000,  0.0000,  0.0000)
  52 H      4.217482    4.508606   18.578229    ( 0.0000,  0.0000,  0.0000)
  53 H      0.849231    4.008275   19.676811    ( 0.0000,  0.0000,  0.0000)
  54 H      1.465263    4.900245   18.530629    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725204    1.435322   20.036177    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648506    3.181797   20.037610    ( 0.0000,  0.0000,  0.0000)
  57 H      0.398111    6.183249   19.666077    ( 0.0000,  0.0000,  0.0000)
  58 H      7.604488    6.747058   18.588250    ( 0.0000,  0.0000,  0.0000)
  59 H      6.784162    6.769940   19.999006    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063468    9.049660   19.666442    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217533    8.903801   18.582412    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809106    8.463522   19.707493    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367747    9.361083   18.547504    ( 0.0000,  0.0000,  0.0000)
  64 H      4.875501    5.949864   20.281126    ( 0.0000,  0.0000,  0.0000)
  65 H      4.834523    7.530846   20.285275    ( 0.0000,  0.0000,  0.0000)
  66 O      7.693455    2.594794   19.603532    ( 0.0000,  0.0000,  0.0000)
  67 O      4.086345    4.446814   19.581060    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347254    0.400824   19.558503    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158121    2.313955   20.423123    ( 0.0000,  0.0000,  0.0000)
  70 O      7.749891    6.787668   19.583965    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075815    8.980549   19.580497    ( 0.0000,  0.0000,  0.0000)
  72 O      1.423781    4.845446   19.545045    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358391    6.751026   20.636351    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856207    1.477487   14.195986    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149236    3.692989   14.185565    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445696    1.478797   14.204072    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723584    3.693936   14.184252    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997374    4.438712   16.333211    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696207    2.195298   16.332172    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412826    4.443056   16.255725    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136604    2.202316   16.295055    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441513    5.929646   14.191537    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722055    8.148322   14.190393    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005191    5.907578   14.210447    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287523    8.151381   14.182340    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290296    6.652152   16.280978    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995865    8.849473   16.297672    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714541    6.653675   16.308583    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003286    1.463188   14.185223    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291518    3.697413   14.179094    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875782    4.445266   16.278713    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290773    2.194596   16.304391    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869059    5.925614   14.187981    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152806    8.147428   14.179432    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426326    8.881004   16.277959    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146002    6.669297   16.294750    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854553    8.880188   16.264111    ( 0.0000,  0.0000,  0.0000)
 122 H      8.207721    1.713983   19.698043    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027822    2.636642   18.633859    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624805    2.510020   20.210335    ( 0.0000,  0.0000,  0.0000)
 125 H     10.199167    4.643383   19.895507    ( 0.0000,  0.0000,  0.0000)
 126 H     11.589896    4.499539   18.549217    ( 0.0000,  0.0000,  0.0000)
 127 H      8.633326    3.885176   19.999502    ( 0.0000,  0.0000,  0.0000)
 128 H     12.307859    1.605116   20.117303    ( 0.0000,  0.0000,  0.0000)
 129 H     12.018925    3.576956   19.916133    ( 0.0000,  0.0000,  0.0000)
 130 H      8.634749    5.564412   19.937135    ( 0.0000,  0.0000,  0.0000)
 131 H     15.088847    7.057671   18.552756    ( 0.0000,  0.0000,  0.0000)
 132 H     13.834463    6.724288   20.072707    ( 0.0000,  0.0000,  0.0000)
 133 H     10.769566    8.937792   19.655196    ( 0.0000,  0.0000,  0.0000)
 134 H     11.942047    8.894528   18.580052    ( 0.0000,  0.0000,  0.0000)
 135 H      8.557229    8.308310   19.678691    ( 0.0000,  0.0000,  0.0000)
 136 H      9.121360    9.232477   18.533929    ( 0.0000,  0.0000,  0.0000)
 137 H     12.358279    5.812141   20.039562    ( 0.0000,  0.0000,  0.0000)
 138 H     12.350397    7.522634   20.091417    ( 0.0000,  0.0000,  0.0000)
 139 O     15.219719    2.631589   19.622496    ( 0.0000,  0.0000,  0.0000)
 140 O     11.548929    4.520833   19.556946    ( 0.0000,  0.0000,  0.0000)
 141 O      9.081382    0.266549   19.544236    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638442    2.495709   20.448504    ( 0.0000,  0.0000,  0.0000)
 143 O     15.206928    6.997847   19.562587    ( 0.0000,  0.0000,  0.0000)
 144 O     11.786319    8.891157   19.580735    ( 0.0000,  0.0000,  0.0000)
 145 O      9.174215    4.718138   20.261920    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834784    6.654269   20.437423    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306026    2.923446   17.237808    ( 0.0000,  0.0000,  0.0000)
 148 H     14.009313    2.924065   17.220570    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:43:05  -4.38   +inf  -544.329316    3             
iter:   2  08:43:54  -5.75  -3.78  -544.328538    2             
iter:   3  08:44:43  -5.39  -3.86  -544.328392    2             
iter:   4  08:45:33  -5.48  -3.83  -544.328938    2             
iter:   5  08:46:22  -5.90  -3.97  -544.327750    2             
iter:   6  08:47:11  -6.10  -4.24  -544.327596    2             
iter:   7  08:48:00  -6.55  -4.41  -544.327582    2             
iter:   8  08:48:50  -7.06  -4.53  -544.327562    2             
iter:   9  08:49:39  -7.26  -4.69  -544.327549    2             
iter:  10  08:50:28  -7.18  -4.83  -544.327551    2             
iter:  11  08:51:18  -7.71  -4.91  -544.327571    2             

Converged after 11 iterations.

Dipole moment: (94.287664, -19.481316, 1.003585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.621653
Potential:     +915.477402
External:        +0.000000
XC:            -256.569665
Entropy (-ST):   -1.013405
Local:          +21.893048
--------------------------
Free energy:   -544.834273
Extrapolated:  -544.327571

Fermi level: -1.89975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.01795    0.38265
  0   593     -1.97159    0.33613
  0   594     -1.88621    0.23310
  0   595     -1.86282    0.20436

  1   592     -2.02783    0.39129
  1   593     -2.01983    0.38433
  1   594     -1.97969    0.34492
  1   595     -1.85186    0.19125


No gap

Forces in eV/Ang:
  0 Cu    0.00191   -0.00726    0.03381
  1 Cu   -0.00856    0.00239    0.05402
  2 Cu    0.00001   -0.00600    0.03761
  3 Cu    0.00249    0.00325    0.03162
  4 Cu   -0.00781   -0.01713   -0.07238
  5 Cu   -0.00192    0.01437    0.04600
  6 Cu   -0.00734   -0.01021   -0.05191
  7 Cu   -0.02481   -0.01313   -0.06993
  8 Cu   -0.00687    0.00450    0.01555
  9 Cu    0.00195    0.00478    0.00060
 10 Cu    0.00971    0.00311    0.00441
 11 Cu    0.00153   -0.00197    0.00041
 12 Cu   -0.00014    0.01133    0.00530
 13 Cu   -0.00852   -0.00444   -0.00256
 14 Cu    0.00138   -0.00374   -0.00535
 15 Cu    0.00089   -0.00537    0.00357
 16 Cu   -0.00032    0.00523    0.04872
 17 Cu    0.00934   -0.00061    0.03849
 18 Cu    0.00590    0.00012    0.03504
 19 Cu   -0.01014   -0.00103    0.04030
 20 Cu   -0.01558   -0.04286   -0.01086
 21 Cu   -0.00207    0.00827   -0.05027
 22 Cu   -0.01570    0.01714   -0.06123
 23 Cu   -0.01293    0.00104   -0.00062
 24 Cu   -0.00096    0.00281    0.00206
 25 Cu   -0.00307   -0.00233    0.00015
 26 Cu    0.00619   -0.00041    0.00534
 27 Cu   -0.00025   -0.00201   -0.00018
 28 Cu    0.00302   -0.01150   -0.00096
 29 Cu   -0.00155    0.00115    0.01193
 30 Cu    0.00149   -0.00315    0.04989
 31 Cu    0.00868    0.00022    0.04472
 32 Cu    0.00452   -0.00050   -0.10231
 33 Cu    0.00547   -0.01646   -0.09327
 34 Cu    0.00496    0.00734    0.00440
 35 Cu   -0.00021    0.00092    0.00596
 36 Cu    0.00633   -0.00098   -0.00093
 37 Cu    0.01164    0.00116    0.00649
 38 Cu   -0.00276    0.00138    0.04089
 39 Cu    0.00282    0.00825    0.05596
 40 Cu   -0.00779   -0.00121   -0.07214
 41 Cu   -0.00149   -0.01227   -0.05715
 42 Cu    0.00423    0.00658   -0.02867
 43 Cu    0.00709   -0.00123    0.00007
 44 Cu   -0.00235   -0.00539   -0.00286
 45 Cu    0.00493   -0.00477   -0.00022
 46 Cu    0.00038    0.00255    0.00940
 47 Cu    0.00012    0.00409    0.00535
 48 H    -0.01595    0.02653   -0.00695
 49 H    -0.02676   -0.04286   -0.01652
 50 H     0.05840   -0.00819   -0.02408
 51 H     0.03218   -0.00511   -0.00841
 52 H     0.00636   -0.00365    0.02546
 53 H     0.05385    0.05359    0.00097
 54 H     0.02443    0.00911    0.02359
 55 H    -0.00691   -0.02756   -0.00820
 56 H     0.00374    0.01310   -0.00442
 57 H     0.00216    0.00398   -0.00235
 58 H    -0.02859   -0.00930   -0.03441
 59 H     0.02956   -0.00684   -0.02197
 60 H     0.01994   -0.00656   -0.00260
 61 H    -0.00212   -0.00478   -0.02461
 62 H    -0.00612    0.00370   -0.00631
 63 H    -0.00439   -0.00125   -0.05639
 64 H     0.01209    0.01773    0.01079
 65 H     0.00659    0.00423   -0.00716
 66 O     0.02032   -0.00358    0.00990
 67 O    -0.01912    0.00286   -0.01526
 68 O     0.01190   -0.00259    0.05706
 69 O    -0.06294    0.02781    0.04678
 70 O    -0.03768   -0.02237    0.01358
 71 O    -0.01956    0.01262    0.02345
 72 O    -0.02336   -0.06118   -0.02305
 73 O     0.00223   -0.03782   -0.01042
 74 Cu    0.00286   -0.00502    0.03597
 75 Cu   -0.00914    0.00094    0.05228
 76 Cu   -0.00114   -0.00514    0.03940
 77 Cu    0.00101    0.00279    0.02969
 78 Cu   -0.01930   -0.01503   -0.06564
 79 Cu    0.00022    0.01769    0.03463
 80 Cu   -0.00941   -0.01884   -0.06848
 81 Cu   -0.02660   -0.01119   -0.07518
 82 Cu   -0.01186    0.00832    0.01398
 83 Cu   -0.00381    0.00053    0.00038
 84 Cu    0.00536    0.00211    0.00584
 85 Cu    0.00007   -0.00347   -0.00254
 86 Cu   -0.00204    0.00760    0.00333
 87 Cu   -0.00956   -0.00432   -0.00152
 88 Cu    0.00080   -0.00315   -0.01357
 89 Cu    0.00523   -0.00469    0.00505
 90 Cu   -0.00120    0.00359    0.04924
 91 Cu    0.00942    0.00047    0.03944
 92 Cu    0.00465    0.00161    0.03684
 93 Cu   -0.00986   -0.00123    0.04412
 94 Cu   -0.01459   -0.04036   -0.00805
 95 Cu    0.00038    0.01124   -0.05676
 96 Cu   -0.01794    0.01776   -0.07373
 97 Cu   -0.00978    0.00287   -0.00171
 98 Cu    0.00068    0.00085    0.00222
 99 Cu   -0.00030   -0.00129    0.00146
100 Cu    0.00846   -0.00197    0.00495
101 Cu   -0.00030   -0.00119    0.00424
102 Cu    0.00089   -0.01019    0.00160
103 Cu   -0.00460    0.00090    0.01193
104 Cu   -0.00051   -0.00231    0.04999
105 Cu    0.00783    0.00122    0.04325
106 Cu    0.00680   -0.00302   -0.09284
107 Cu    0.00254   -0.00897   -0.08380
108 Cu    0.00359    0.00103    0.00279
109 Cu    0.00275    0.00326    0.00244
110 Cu    0.00452    0.00035    0.00082
111 Cu    0.01444    0.00012    0.00771
112 Cu   -0.00240    0.00188    0.03968
113 Cu    0.00122    0.00564    0.05473
114 Cu   -0.00786   -0.01154   -0.06815
115 Cu    0.00212   -0.01013   -0.06429
116 Cu    0.00341    0.00411   -0.02318
117 Cu    0.00670   -0.00416    0.00436
118 Cu   -0.00544   -0.00359   -0.00367
119 Cu    0.00587   -0.00172   -0.00066
120 Cu   -0.00216    0.00354    0.01104
121 Cu   -0.00251    0.00185    0.00377
122 H    -0.02218   -0.00881   -0.01866
123 H    -0.00245    0.00697   -0.02009
124 H    -0.01744    0.01400   -0.00259
125 H     0.06040   -0.01626   -0.03775
126 H     0.03630   -0.01214   -0.05216
127 H    -0.00578   -0.04332   -0.01134
128 H    -0.00682   -0.01779   -0.00739
129 H    -0.00005    0.03802   -0.03918
130 H    -0.00927   -0.00490    0.01683
131 H     0.00475   -0.00672    0.02305
132 H    -0.01007    0.00227    0.00191
133 H    -0.01775   -0.00409   -0.00082
134 H    -0.01192    0.00135   -0.01986
135 H    -0.04700   -0.04981   -0.00612
136 H    -0.02950   -0.02150   -0.07383
137 H    -0.01530   -0.02159   -0.02918
138 H    -0.00843    0.01089   -0.00678
139 O     0.03088    0.00457    0.02724
140 O     0.05008   -0.01003    0.07527
141 O     0.00792    0.02042    0.05867
142 O     0.01577    0.00925    0.01382
143 O     0.00648   -0.00545   -0.01954
144 O    -0.01022    0.00217    0.02210
145 O    -0.06107    0.00808    0.03852
146 O     0.01988   -0.01381    0.02005
147 H    -0.00604    0.01054   -0.01059
148 H    -0.00770    0.00984   -0.00832

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144055    1.477878   14.196931    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441609    3.689915   14.180305    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737144    1.477462   14.202971    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012000    3.694083   14.190236    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285639    4.436991   16.347284    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989669    2.197305   16.333609    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699627    4.442610   16.269886    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427112    2.198318   16.289013    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724619    5.926412   14.192834    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012081    8.146675   14.187987    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290274    5.908071   14.211086    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577289    8.152763   14.178636    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577080    6.654099   16.268461    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284840    8.855517   16.285146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002448    6.650485   16.303507    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296045    1.467541   14.185300    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582513    3.700927   14.185621    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164942    4.446244   16.257060    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584292    2.198543   16.308589    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.152304    5.927996   14.182100    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439127    8.144464   14.181753    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715815    8.880516   16.272074    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429514    6.664290   16.300069    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142977    8.879238   16.268149    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354435    1.798019   19.722854    ( 0.0000,  0.0000,  0.0000)
  49 H      7.621342    2.721826   18.593594    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141035    2.379221   20.101493    ( 0.0000,  0.0000,  0.0000)
  51 H      3.077712    4.542826   19.683640    ( 0.0000,  0.0000,  0.0000)
  52 H      4.227443    4.505312   18.578035    ( 0.0000,  0.0000,  0.0000)
  53 H      0.872013    4.017035   19.671008    ( 0.0000,  0.0000,  0.0000)
  54 H      1.485665    4.905902   18.528623    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723548    1.437158   20.037806    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646691    3.186870   20.038952    ( 0.0000,  0.0000,  0.0000)
  57 H      0.407133    6.185205   19.667922    ( 0.0000,  0.0000,  0.0000)
  58 H      7.611684    6.672189   18.585813    ( 0.0000,  0.0000,  0.0000)
  59 H      6.782314    6.735368   19.996697    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062249    9.052699   19.665630    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217280    8.907949   18.577692    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808936    8.465866   19.709556    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369467    9.359947   18.541242    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866844    5.952873   20.281075    ( 0.0000,  0.0000,  0.0000)
  65 H      4.841643    7.533193   20.281792    ( 0.0000,  0.0000,  0.0000)
  66 O      7.694821    2.590298   19.602453    ( 0.0000,  0.0000,  0.0000)
  67 O      4.086918    4.444755   19.581213    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348025    0.403640   19.557577    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152099    2.319072   20.418136    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748955    6.736827   19.583577    ( 0.0000,  0.0000,  0.0000)
  71 O      4.072594    8.981334   19.582706    ( 0.0000,  0.0000,  0.0000)
  72 O      1.450216    4.841170   19.540220    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356246    6.750955   20.632080    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856280    1.479371   14.195850    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150914    3.692594   14.185629    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447463    1.477285   14.203560    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724147    3.693192   14.185491    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998639    4.437184   16.334049    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697035    2.193897   16.329859    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415045    4.443645   16.257175    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.134687    2.201112   16.293868    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439281    5.928871   14.192750    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724975    8.148671   14.189965    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.002490    5.909036   14.210547    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287177    8.151766   14.180897    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289880    6.652396   16.279988    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997715    8.848019   16.299188    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715856    6.654484   16.307869    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005692    1.464074   14.185461    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291374    3.698564   14.179597    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877326    4.447589   16.282931    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292489    2.194779   16.302708    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.865743    5.925427   14.188042    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153769    8.145682   14.179206    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426819    8.879629   16.275915    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144852    6.668857   16.294626    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855241    8.883713   16.261132    ( 0.0000,  0.0000,  0.0000)
 122 H      8.196985    1.705976   19.686474    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027707    2.655373   18.626425    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625244    2.515495   20.201049    ( 0.0000,  0.0000,  0.0000)
 125 H     10.187866    4.643471   19.907636    ( 0.0000,  0.0000,  0.0000)
 126 H     11.583274    4.502209   18.545714    ( 0.0000,  0.0000,  0.0000)
 127 H      8.634300    3.864675   20.005167    ( 0.0000,  0.0000,  0.0000)
 128 H     12.303151    1.606200   20.118971    ( 0.0000,  0.0000,  0.0000)
 129 H     12.017433    3.583230   19.911860    ( 0.0000,  0.0000,  0.0000)
 130 H      8.618503    5.554641   19.946824    ( 0.0000,  0.0000,  0.0000)
 131 H     15.093785    7.054390   18.552123    ( 0.0000,  0.0000,  0.0000)
 132 H     13.833813    6.716050   20.074112    ( 0.0000,  0.0000,  0.0000)
 133 H     10.763289    8.929257   19.652584    ( 0.0000,  0.0000,  0.0000)
 134 H     11.939954    8.895096   18.578295    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537462    8.271096   19.682721    ( 0.0000,  0.0000,  0.0000)
 136 H      9.096311    9.196402   18.530903    ( 0.0000,  0.0000,  0.0000)
 137 H     12.356221    5.803570   20.043665    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351865    7.518268   20.094627    ( 0.0000,  0.0000,  0.0000)
 139 O     15.221988    2.643979   19.614191    ( 0.0000,  0.0000,  0.0000)
 140 O     11.551879    4.529387   19.559024    ( 0.0000,  0.0000,  0.0000)
 141 O      9.057179    0.235570   19.553199    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641063    2.493182   20.447039    ( 0.0000,  0.0000,  0.0000)
 143 O     15.214028    6.992834   19.563032    ( 0.0000,  0.0000,  0.0000)
 144 O     11.781861    8.891097   19.581489    ( 0.0000,  0.0000,  0.0000)
 145 O      9.162384    4.706302   20.276875    ( 0.0000,  0.0000,  0.0000)
 146 O     12.838041    6.651290   20.438587    ( 0.0000,  0.0000,  0.0000)
 147 H      6.308241    2.920144   17.232409    ( 0.0000,  0.0000,  0.0000)
 148 H     14.012032    2.920977   17.213654    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:52:43  -2.96   +inf  -544.353986    2             
iter:   2  08:53:32  -4.25  -3.09  -544.343132    3             
iter:   3  08:54:22  -4.76  -3.17  -544.339481    3             
iter:   4  08:55:11  -4.28  -3.16  -544.328630    3             
iter:   5  08:56:00  -4.94  -3.29  -544.322392    3             
iter:   6  08:56:50  -5.02  -3.48  -544.320942    3             
iter:   7  08:57:39  -5.44  -3.64  -544.320749    2             
iter:   8  08:58:28  -5.49  -3.79  -544.319736    3             
iter:   9  08:59:17  -6.08  -3.94  -544.319594    2             
iter:  10  09:00:07  -6.64  -4.10  -544.319545    2             
iter:  11  09:00:56  -6.14  -4.09  -544.319780    2             
iter:  12  09:01:45  -6.57  -4.19  -544.319722    2             
iter:  13  09:02:35  -7.42  -4.39  -544.319675    1             

Converged after 13 iterations.

Dipole moment: (94.306638, -20.070456, 0.973816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.670263
Potential:     +916.334887
External:        +0.000000
XC:            -256.353404
Entropy (-ST):   -1.013459
Local:          +21.875835
--------------------------
Free energy:   -544.826404
Extrapolated:  -544.319675

Fermi level: -1.91145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02887    0.38195
  0   593     -1.98251    0.33527
  0   594     -1.89826    0.23354
  0   595     -1.87411    0.20386

  1   592     -2.03958    0.39134
  1   593     -2.03124    0.38408
  1   594     -1.99240    0.34600
  1   595     -1.86360    0.19131


No gap

Forces in eV/Ang:
  0 Cu    0.00220   -0.00699    0.03474
  1 Cu   -0.00720    0.00190    0.05551
  2 Cu   -0.00100   -0.00572    0.03915
  3 Cu    0.00187    0.00245    0.03337
  4 Cu   -0.00528   -0.01717   -0.07258
  5 Cu   -0.00356    0.01532    0.04638
  6 Cu   -0.00560   -0.00893   -0.05010
  7 Cu   -0.01950   -0.01018   -0.06989
  8 Cu    0.00360   -0.00601    0.00525
  9 Cu   -0.00352    0.00998    0.00418
 10 Cu    0.00449    0.00291    0.00043
 11 Cu    0.00497    0.00335   -0.00903
 12 Cu    0.00487    0.01438    0.00991
 13 Cu   -0.00824   -0.00466    0.00164
 14 Cu   -0.01003   -0.00775    0.00215
 15 Cu    0.01091    0.00795    0.01361
 16 Cu    0.00070    0.00477    0.05058
 17 Cu    0.00941    0.00008    0.04058
 18 Cu    0.00618   -0.00020    0.03654
 19 Cu   -0.00897   -0.00016    0.04133
 20 Cu   -0.01195   -0.04319   -0.01481
 21 Cu   -0.00129    0.00755   -0.04659
 22 Cu   -0.01923    0.01735   -0.06076
 23 Cu   -0.00032    0.00745   -0.00559
 24 Cu   -0.01136    0.00147    0.00890
 25 Cu    0.00338   -0.01638   -0.01096
 26 Cu    0.00977    0.00078    0.00425
 27 Cu    0.00786    0.00549    0.00744
 28 Cu   -0.00669   -0.00915    0.00093
 29 Cu   -0.01150    0.00844    0.02567
 30 Cu    0.00262   -0.00298    0.05112
 31 Cu    0.00822   -0.00027    0.04681
 32 Cu    0.00505   -0.00020   -0.10282
 33 Cu    0.00298   -0.01552   -0.09482
 34 Cu   -0.00511   -0.00243   -0.00111
 35 Cu   -0.00454    0.00447    0.00512
 36 Cu    0.01033   -0.01128    0.00350
 37 Cu    0.00442    0.00568    0.01129
 38 Cu   -0.00388    0.00135    0.04280
 39 Cu    0.00204    0.00909    0.05746
 40 Cu   -0.00966   -0.00096   -0.07771
 41 Cu   -0.00047   -0.01244   -0.05833
 42 Cu    0.00074    0.00597   -0.03097
 43 Cu    0.02026   -0.00045    0.00142
 44 Cu    0.00260    0.00404   -0.00252
 45 Cu    0.00753   -0.00967    0.00948
 46 Cu    0.00624    0.00782    0.01562
 47 Cu    0.00028   -0.00948    0.01856
 48 H    -0.04234    0.05042   -0.00735
 49 H    -0.02302   -0.11288    0.22233
 50 H    -0.11393   -0.00829    0.02519
 51 H    -0.15170   -0.00058    0.00083
 52 H    -0.01858   -0.00406    0.09188
 53 H    -0.08910   -0.17306    0.02965
 54 H     0.02927    0.00593   -0.05350
 55 H    -0.05097   -0.02712   -0.03161
 56 H    -0.06266    0.07173   -0.06291
 57 H     0.05649   -0.05690   -0.00857
 58 H    -0.03904    0.01269    0.02225
 59 H    -0.00500   -0.00362   -0.02427
 60 H    -0.05472   -0.00607    0.00854
 61 H    -0.04422    0.01248    0.21715
 62 H     0.02414    0.05145   -0.02222
 63 H    -0.01378   -0.01602    0.12259
 64 H    -0.00870   -0.00517   -0.00047
 65 H    -0.06799    0.09715   -0.05486
 66 O    -0.07769    0.07364   -0.27018
 67 O     0.25391    0.03010   -0.09427
 68 O    -0.02647   -0.02468   -0.12170
 69 O     0.27501   -0.06502    0.11031
 70 O    -0.05698    0.16380   -0.07309
 71 O     0.11739   -0.01218   -0.24539
 72 O     0.03657    0.24121    0.03201
 73 O     0.12089   -0.13849    0.07323
 74 Cu    0.00284   -0.00521    0.03758
 75 Cu   -0.00787    0.00004    0.05449
 76 Cu   -0.00222   -0.00534    0.04130
 77 Cu   -0.00020    0.00185    0.03153
 78 Cu   -0.01771   -0.01591   -0.06420
 79 Cu   -0.00168    0.01644    0.03694
 80 Cu   -0.00793   -0.01821   -0.06642
 81 Cu   -0.02286   -0.01074   -0.07570
 82 Cu   -0.00190   -0.00278    0.00527
 83 Cu   -0.01156    0.00356    0.01057
 84 Cu   -0.00372    0.00585    0.01043
 85 Cu   -0.00145    0.00142   -0.00904
 86 Cu   -0.00678    0.02297   -0.00043
 87 Cu   -0.02434   -0.01041    0.00482
 88 Cu   -0.00737   -0.01121   -0.00569
 89 Cu    0.03075    0.00646    0.01683
 90 Cu   -0.00022    0.00347    0.05175
 91 Cu    0.00909    0.00117    0.04143
 92 Cu    0.00479    0.00151    0.03877
 93 Cu   -0.00880   -0.00049    0.04585
 94 Cu   -0.01280   -0.04102   -0.01343
 95 Cu   -0.00054    0.01061   -0.05299
 96 Cu   -0.02241    0.01658   -0.07683
 97 Cu   -0.00167    0.00685   -0.00465
 98 Cu   -0.01444    0.00066    0.00661
 99 Cu    0.00627   -0.01308    0.00003
100 Cu    0.01277   -0.00064    0.01038
101 Cu    0.00079    0.00050    0.00961
102 Cu   -0.00756    0.00009    0.00030
103 Cu   -0.01498   -0.00248    0.02112
104 Cu    0.00041   -0.00218    0.05213
105 Cu    0.00731    0.00052    0.04566
106 Cu    0.00734   -0.00239   -0.09685
107 Cu    0.00177   -0.00798   -0.08428
108 Cu   -0.00684   -0.00577   -0.00034
109 Cu    0.00183    0.00348   -0.00729
110 Cu    0.00525   -0.00947    0.00493
111 Cu    0.01975   -0.00817    0.00601
112 Cu   -0.00376    0.00176    0.04195
113 Cu   -0.00004    0.00658    0.05685
114 Cu   -0.00891   -0.01121   -0.06848
115 Cu    0.00411   -0.01094   -0.06203
116 Cu    0.00054    0.00493   -0.02050
117 Cu    0.02072   -0.00488    0.00442
118 Cu   -0.01014    0.00631   -0.00264
119 Cu    0.00756    0.00175    0.01481
120 Cu    0.00240    0.01247    0.02256
121 Cu    0.00708   -0.01933    0.02326
122 H     0.02885   -0.12471   -0.00103
123 H     0.00269    0.00428   -0.01876
124 H    -0.02533   -0.04079   -0.00310
125 H    -0.08213   -0.01706    0.02889
126 H     0.03393    0.01692    0.12485
127 H     0.00993    0.03913    0.03373
128 H     0.02255   -0.07442   -0.03319
129 H    -0.00035    0.05093   -0.01194
130 H    -0.04207   -0.04423    0.03651
131 H     0.02411   -0.02421    0.07791
132 H     0.01618    0.02267   -0.00710
133 H     0.03480   -0.01348    0.00264
134 H    -0.03064    0.00112    0.08617
135 H     0.01580    0.03645   -0.00493
136 H    -0.04098   -0.04064    0.31498
137 H     0.02096    0.05058   -0.01680
138 H     0.00626    0.01431   -0.01648
139 O     0.03527   -0.01703    0.05385
140 O     0.02464   -0.05691   -0.11279
141 O     0.00039   -0.01139   -0.37889
142 O    -0.00488    0.14298    0.03155
143 O    -0.08357    0.07509   -0.07638
144 O    -0.08015   -0.00202   -0.09142
145 O     0.12013   -0.06857   -0.07206
146 O    -0.09016   -0.10902   -0.00004
147 H    -0.00981    0.01515    0.00594
148 H    -0.01724    0.01350    0.01117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144646    1.476671   14.197301    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440924    3.690631   14.181149    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736052    1.477973   14.203614    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011334    3.694354   14.189660    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283978    4.437322   16.345642    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989175    2.198334   16.335101    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697734    4.442798   16.270624    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427370    2.199938   16.290883    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726866    5.926971   14.193335    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010726    8.145929   14.189295    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291536    5.906640   14.210623    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576934    8.152356   14.178771    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577065    6.654369   16.267141    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282890    8.855054   16.286282    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000915    6.650998   16.305948    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293877    1.465980   14.184812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581414    3.700326   14.185271    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164462    4.445287   16.257970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581426    2.198403   16.308205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155133    5.928137   14.183330    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439731    8.145277   14.182711    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715189    8.880748   16.274189    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430303    6.664376   16.302241    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142733    8.877981   16.270864    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354020    1.791234   19.732043    ( 0.0000,  0.0000,  0.0000)
  49 H      7.611034    2.707649   18.598365    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140781    2.377537   20.105000    ( 0.0000,  0.0000,  0.0000)
  51 H      3.073826    4.542006   19.686145    ( 0.0000,  0.0000,  0.0000)
  52 H      4.220553    4.507590   18.578170    ( 0.0000,  0.0000,  0.0000)
  53 H      0.856256    4.010976   19.675022    ( 0.0000,  0.0000,  0.0000)
  54 H      1.471555    4.901990   18.530010    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724693    1.435888   20.036679    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647946    3.183361   20.038024    ( 0.0000,  0.0000,  0.0000)
  57 H      0.400893    6.183852   19.666646    ( 0.0000,  0.0000,  0.0000)
  58 H      7.606707    6.723970   18.587499    ( 0.0000,  0.0000,  0.0000)
  59 H      6.783592    6.759279   19.998294    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063092    9.050597   19.666192    ( 0.0000,  0.0000,  0.0000)
  61 H      4.217455    8.905080   18.580957    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809053    8.464245   19.708129    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368277    9.360733   18.545573    ( 0.0000,  0.0000,  0.0000)
  64 H      4.872832    5.950792   20.281110    ( 0.0000,  0.0000,  0.0000)
  65 H      4.836719    7.531570   20.284201    ( 0.0000,  0.0000,  0.0000)
  66 O      7.693876    2.593408   19.603199    ( 0.0000,  0.0000,  0.0000)
  67 O      4.086522    4.446179   19.581108    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347492    0.401692   19.558218    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156264    2.315533   20.421585    ( 0.0000,  0.0000,  0.0000)
  70 O      7.749603    6.771990   19.583845    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074822    8.980791   19.581178    ( 0.0000,  0.0000,  0.0000)
  72 O      1.431933    4.844128   19.543557    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357729    6.751004   20.635034    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856230    1.478068   14.195944    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149753    3.692867   14.185585    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446241    1.478331   14.203914    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723758    3.693707   14.184634    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997764    4.438241   16.333469    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696463    2.194866   16.331459    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413510    4.443238   16.256172    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136013    2.201945   16.294689    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440824    5.929407   14.191911    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722956    8.148430   14.190261    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004358    5.908027   14.210477    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287416    8.151499   14.181895    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290168    6.652227   16.280673    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996435    8.849025   16.298140    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714947    6.653925   16.308363    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004028    1.463461   14.185296    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291473    3.697768   14.179249    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876258    4.445983   16.280014    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291302    2.194652   16.303872    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868036    5.925556   14.187999    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153103    8.146889   14.179362    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426478    8.880580   16.277329    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145647    6.669161   16.294712    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854765    8.881275   16.263193    ( 0.0000,  0.0000,  0.0000)
 122 H      8.204410    1.711514   19.694476    ( 0.0000,  0.0000,  0.0000)
 123 H     15.027787    2.642418   18.631567    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624941    2.511709   20.207471    ( 0.0000,  0.0000,  0.0000)
 125 H     10.195682    4.643410   19.899247    ( 0.0000,  0.0000,  0.0000)
 126 H     11.587854    4.500362   18.548137    ( 0.0000,  0.0000,  0.0000)
 127 H      8.633626    3.878854   20.001249    ( 0.0000,  0.0000,  0.0000)
 128 H     12.306407    1.605450   20.117817    ( 0.0000,  0.0000,  0.0000)
 129 H     12.018465    3.578891   19.914815    ( 0.0000,  0.0000,  0.0000)
 130 H      8.629739    5.561399   19.940122    ( 0.0000,  0.0000,  0.0000)
 131 H     15.090370    7.056659   18.552561    ( 0.0000,  0.0000,  0.0000)
 132 H     13.834263    6.721748   20.073140    ( 0.0000,  0.0000,  0.0000)
 133 H     10.767630    8.935160   19.654391    ( 0.0000,  0.0000,  0.0000)
 134 H     11.941401    8.894703   18.579510    ( 0.0000,  0.0000,  0.0000)
 135 H      8.551134    8.296834   19.679934    ( 0.0000,  0.0000,  0.0000)
 136 H      9.113635    9.221352   18.532996    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357645    5.809498   20.040827    ( 0.0000,  0.0000,  0.0000)
 138 H     12.350850    7.521288   20.092407    ( 0.0000,  0.0000,  0.0000)
 139 O     15.220419    2.635410   19.619935    ( 0.0000,  0.0000,  0.0000)
 140 O     11.549838    4.523471   19.557587    ( 0.0000,  0.0000,  0.0000)
 141 O      9.073919    0.256996   19.547000    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639250    2.494930   20.448052    ( 0.0000,  0.0000,  0.0000)
 143 O     15.209117    6.996301   19.562724    ( 0.0000,  0.0000,  0.0000)
 144 O     11.784944    8.891138   19.580967    ( 0.0000,  0.0000,  0.0000)
 145 O      9.170566    4.714488   20.266532    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835788    6.653350   20.437782    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306709    2.922427   17.236143    ( 0.0000,  0.0000,  0.0000)
 148 H     14.010151    2.923113   17.218437    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:04:00  -3.31   +inf  -544.350348    3             
iter:   2  09:04:50  -4.58  -3.20  -544.340153    3             
iter:   3  09:05:39  -4.89  -3.34  -544.335987    3             
iter:   4  09:06:28  -4.69  -3.44  -544.335890    3             
iter:   5  09:07:17  -5.09  -3.37  -544.331261    3             
iter:   6  09:08:07  -5.36  -3.59  -544.329518    3             
iter:   7  09:08:56  -5.72  -3.74  -544.329316    2             
iter:   8  09:09:45  -5.65  -3.89  -544.329484    2             
iter:   9  09:10:34  -6.53  -4.01  -544.329164    2             
iter:  10  09:11:23  -6.41  -4.16  -544.329059    2             
iter:  11  09:12:13  -6.17  -4.28  -544.329098    2             
iter:  12  09:13:02  -6.94  -4.26  -544.329019    2             
iter:  13  09:13:51  -7.58  -4.60  -544.329005    2             

Converged after 13 iterations.

Dipole moment: (94.303030, -19.697257, 0.999706) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.663295
Potential:     +915.477132
External:        +0.000000
XC:            -256.537055
Entropy (-ST):   -1.013556
Local:          +21.900991
--------------------------
Free energy:   -544.835784
Extrapolated:  -544.329005

Fermi level: -1.90219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02021    0.38249
  0   593     -1.97379    0.33587
  0   594     -1.88877    0.23325
  0   595     -1.86526    0.20435

  1   592     -2.03030    0.39132
  1   593     -2.02218    0.38426
  1   594     -1.98240    0.34521
  1   595     -1.85430    0.19126


No gap

Forces in eV/Ang:
  0 Cu    0.00189   -0.00748    0.03154
  1 Cu   -0.00863    0.00214    0.05172
  2 Cu    0.00014   -0.00622    0.03559
  3 Cu    0.00264    0.00307    0.02968
  4 Cu   -0.00693   -0.01728   -0.07407
  5 Cu   -0.00224    0.01430    0.04421
  6 Cu   -0.00676   -0.01001   -0.05187
  7 Cu   -0.02337   -0.01248   -0.07144
  8 Cu   -0.00481    0.00255    0.01221
  9 Cu   -0.00062    0.00753    0.00411
 10 Cu    0.00802    0.00491    0.00143
 11 Cu    0.00271    0.00090   -0.00073
 12 Cu   -0.00296    0.00961   -0.00237
 13 Cu   -0.00888   -0.00055   -0.00410
 14 Cu   -0.00237   -0.00485   -0.01070
 15 Cu    0.00284   -0.00022    0.00243
 16 Cu   -0.00043    0.00520    0.04625
 17 Cu    0.00913   -0.00046    0.03584
 18 Cu    0.00569    0.00025    0.03231
 19 Cu   -0.01040   -0.00076    0.03773
 20 Cu   -0.01461   -0.04256   -0.01290
 21 Cu   -0.00206    0.00809   -0.05037
 22 Cu   -0.01666    0.01716   -0.06084
 23 Cu   -0.00894    0.00161   -0.00061
 24 Cu   -0.00386    0.00118    0.00114
 25 Cu   -0.00018   -0.00824   -0.00267
 26 Cu    0.00737   -0.00178    0.00071
 27 Cu    0.00063   -0.00033   -0.00896
 28 Cu   -0.00138   -0.01241   -0.00235
 29 Cu   -0.00655    0.00134    0.01045
 30 Cu    0.00124   -0.00325    0.04761
 31 Cu    0.00847    0.00015    0.04229
 32 Cu    0.00480   -0.00037   -0.10308
 33 Cu    0.00451   -0.01623   -0.09481
 34 Cu    0.00173    0.00546   -0.00112
 35 Cu   -0.00206    0.00366    0.00476
 36 Cu    0.00831   -0.00333   -0.00721
 37 Cu    0.00548    0.00537    0.00482
 38 Cu   -0.00267    0.00157    0.03852
 39 Cu    0.00281    0.00841    0.05335
 40 Cu   -0.00816   -0.00102   -0.07570
 41 Cu   -0.00129   -0.01190   -0.05982
 42 Cu    0.00303    0.00662   -0.03100
 43 Cu    0.01104   -0.00235    0.00243
 44 Cu   -0.00161   -0.00360   -0.00476
 45 Cu    0.00400   -0.00616    0.00108
 46 Cu    0.00137    0.00185    0.00791
 47 Cu   -0.00030    0.00092    0.00850
 48 H    -0.02287    0.03336   -0.00502
 49 H    -0.02650   -0.06520    0.05536
 50 H     0.00489   -0.00822   -0.00743
 51 H    -0.02764   -0.00397   -0.00506
 52 H    -0.00343   -0.00284    0.04495
 53 H     0.00973   -0.01735    0.00960
 54 H     0.02438    0.00564   -0.00097
 55 H    -0.02185   -0.02641   -0.01533
 56 H    -0.01725    0.02913   -0.02251
 57 H     0.01691   -0.01279   -0.00539
 58 H    -0.03311    0.00085   -0.01926
 59 H     0.01797   -0.00650   -0.02138
 60 H    -0.00234   -0.00676    0.00191
 61 H    -0.01497    0.00009    0.04961
 62 H     0.00412    0.01801   -0.01098
 63 H    -0.00718   -0.00558   -0.00160
 64 H     0.00566    0.00957    0.00607
 65 H    -0.01809    0.03180   -0.02119
 66 O    -0.00187    0.01915   -0.05910
 67 O     0.06438    0.00867   -0.03630
 68 O    -0.00040   -0.00966    0.01847
 69 O     0.02837   -0.00131    0.06696
 70 O    -0.03237   -0.03273    0.00545
 71 O     0.01788    0.01022   -0.04598
 72 O     0.00686    0.00405   -0.00518
 73 O     0.03257   -0.05482    0.00865
 74 Cu    0.00304   -0.00504    0.03350
 75 Cu   -0.00903    0.00101    0.05013
 76 Cu   -0.00141   -0.00516    0.03708
 77 Cu    0.00104    0.00299    0.02743
 78 Cu   -0.01863   -0.01520   -0.06574
 79 Cu   -0.00007    0.01733    0.03505
 80 Cu   -0.00930   -0.01854   -0.06823
 81 Cu   -0.02570   -0.01104   -0.07543
 82 Cu   -0.00908    0.00566    0.00585
 83 Cu   -0.00654    0.00287   -0.00063
 84 Cu    0.00394    0.00386    0.00208
 85 Cu    0.00033   -0.00163   -0.00673
 86 Cu   -0.00071    0.01196   -0.00350
 87 Cu   -0.00978   -0.00346   -0.00436
 88 Cu   -0.00107   -0.00461   -0.01943
 89 Cu    0.01268    0.00048    0.00379
 90 Cu   -0.00120    0.00363    0.04733
 91 Cu    0.00956    0.00052    0.03734
 92 Cu    0.00470    0.00165    0.03412
 93 Cu   -0.00962   -0.00137    0.04178
 94 Cu   -0.01422   -0.04063   -0.01012
 95 Cu   -0.00010    0.01085   -0.05600
 96 Cu   -0.01970    0.01745   -0.07524
 97 Cu   -0.00708    0.00425   -0.00575
 98 Cu   -0.00367    0.00037    0.00016
 99 Cu    0.00253   -0.00559    0.00031
100 Cu    0.00885   -0.00202    0.00517
101 Cu    0.00188   -0.00234    0.00167
102 Cu    0.00221   -0.00752   -0.00416
103 Cu   -0.00506   -0.00271    0.00838
104 Cu   -0.00024   -0.00244    0.04796
105 Cu    0.00779    0.00109    0.04127
106 Cu    0.00691   -0.00292   -0.09479
107 Cu    0.00251   -0.00881   -0.08413
108 Cu    0.00034   -0.00080   -0.00024
109 Cu    0.00280    0.00384    0.00077
110 Cu    0.00514   -0.00331   -0.00916
111 Cu    0.01669   -0.00107    0.00363
112 Cu   -0.00225    0.00189    0.03692
113 Cu    0.00121    0.00549    0.05199
114 Cu   -0.00787   -0.01118   -0.06848
115 Cu    0.00293   -0.01026   -0.06412
116 Cu    0.00292    0.00424   -0.02255
117 Cu    0.01111   -0.00494    0.00276
118 Cu   -0.00644   -0.00194   -0.00885
119 Cu    0.00698   -0.00062   -0.00377
120 Cu   -0.00078    0.00448    0.00707
121 Cu   -0.00192   -0.00604    0.00551
122 H    -0.00618   -0.04225   -0.00943
123 H    -0.00000    0.00440   -0.01969
124 H    -0.02015   -0.00360   -0.00178
125 H     0.01473   -0.01610   -0.01574
126 H     0.03687   -0.00357    0.00068
127 H    -0.00193   -0.01518    0.00225
128 H     0.00415   -0.03456   -0.01539
129 H     0.00034    0.04285   -0.03038
130 H    -0.02194   -0.01286    0.02025
131 H     0.01103   -0.01225    0.03828
132 H    -0.00359    0.00938    0.00012
133 H     0.00121   -0.00711    0.00183
134 H    -0.01625    0.00082    0.01197
135 H    -0.02266   -0.01625   -0.00505
136 H    -0.03072   -0.02363    0.04643
137 H    -0.00348   -0.00004   -0.02560
138 H    -0.00313    0.01275   -0.00953
139 O     0.03734    0.00191    0.03458
140 O     0.05206   -0.02602    0.03841
141 O    -0.00141    0.00606   -0.06027
142 O     0.00464    0.04447    0.01350
143 O    -0.00902    0.01786   -0.03569
144 O    -0.03253   -0.00123   -0.00304
145 O     0.01811   -0.02389    0.02675
146 O    -0.00562   -0.03412    0.01832
147 H    -0.00776    0.01184   -0.00796
148 H    -0.00984    0.01114   -0.00314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143269    1.478581   14.197773    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441608    3.690504   14.180686    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738251    1.477797   14.202783    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012484    3.694255   14.190279    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285777    4.437530   16.347991    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989028    2.196912   16.333169    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699505    4.441917   16.268469    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427259    2.198068   16.289015    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722670    5.926661   14.192781    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011808    8.146956   14.187671    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289409    5.907642   14.210843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578228    8.152716   14.178594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576847    6.654076   16.267953    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285198    8.854426   16.284791    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001826    6.650449   16.303753    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296874    1.468677   14.185182    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582369    3.701747   14.186063    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165970    4.446095   16.256187    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585496    2.199313   16.309988    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.152328    5.927894   14.182057    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438591    8.143798   14.181102    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716125    8.879694   16.271465    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429007    6.664483   16.300019    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142803    8.879615   16.268330    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353666    1.802377   19.720215    ( 0.0000,  0.0000,  0.0000)
  49 H      7.624910    2.719377   18.596406    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139684    2.378750   20.100552    ( 0.0000,  0.0000,  0.0000)
  51 H      3.077447    4.542107   19.682199    ( 0.0000,  0.0000,  0.0000)
  52 H      4.230140    4.504377   18.580536    ( 0.0000,  0.0000,  0.0000)
  53 H      0.877770    4.014906   19.671088    ( 0.0000,  0.0000,  0.0000)
  54 H      1.493998    4.907665   18.526460    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722060    1.436416   20.036707    ( 0.0000,  0.0000,  0.0000)
  56 H      4.645507    3.190806   20.036587    ( 0.0000,  0.0000,  0.0000)
  57 H      0.411050    6.185029   19.667509    ( 0.0000,  0.0000,  0.0000)
  58 H      7.610013    6.653135   18.584977    ( 0.0000,  0.0000,  0.0000)
  59 H      6.782112    6.725249   19.994529    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060122    9.053101   19.665816    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215819    8.909207   18.580550    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809829    8.468332   19.708862    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369294    9.359211   18.543395    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864046    5.952559   20.280700    ( 0.0000,  0.0000,  0.0000)
  65 H      4.842882    7.535288   20.279384    ( 0.0000,  0.0000,  0.0000)
  66 O      7.699332    2.590979   19.598832    ( 0.0000,  0.0000,  0.0000)
  67 O      4.093127    4.445112   19.580174    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348740    0.403083   19.555761    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156075    2.319692   20.423303    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747062    6.718875   19.581047    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075620    8.983240   19.579865    ( 0.0000,  0.0000,  0.0000)
  72 O      1.459591    4.842460   19.540224    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359158    6.749548   20.632005    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855260    1.480359   14.195855    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150414    3.692856   14.185408    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448182    1.477254   14.203341    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724288    3.692961   14.184707    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998925    4.437975   16.334258    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696480    2.193109   16.329211    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415132    4.443346   16.255591    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.135599    2.201198   16.294137    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437711    5.929497   14.192402    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724948    8.148701   14.189895    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.001704    5.908801   14.210539    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288060    8.151713   14.181209    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289772    6.652257   16.280007    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998384    8.846984   16.299277    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715351    6.654397   16.308445    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006244    1.464180   14.185405    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291399    3.699391   14.179682    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878120    4.447644   16.283025    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294564    2.194784   16.303408    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.865962    5.925078   14.188234    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153145    8.144990   14.178281    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427543    8.879013   16.274724    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144255    6.669323   16.295106    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854940    8.883543   16.260883    ( 0.0000,  0.0000,  0.0000)
 122 H      8.195934    1.700009   19.683078    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028297    2.659760   18.625935    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624358    2.516333   20.199418    ( 0.0000,  0.0000,  0.0000)
 125 H     10.181623    4.643044   19.913391    ( 0.0000,  0.0000,  0.0000)
 126 H     11.585762    4.502999   18.549306    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635876    3.860435   20.009942    ( 0.0000,  0.0000,  0.0000)
 128 H     12.304060    1.604724   20.118774    ( 0.0000,  0.0000,  0.0000)
 129 H     12.016751    3.591053   19.907342    ( 0.0000,  0.0000,  0.0000)
 130 H      8.611505    5.549675   19.953836    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096253    7.052150   18.553893    ( 0.0000,  0.0000,  0.0000)
 132 H     13.831026    6.714962   20.075652    ( 0.0000,  0.0000,  0.0000)
 133 H     10.761803    8.925809   19.652231    ( 0.0000,  0.0000,  0.0000)
 134 H     11.937818    8.895099   18.580073    ( 0.0000,  0.0000,  0.0000)
 135 H      8.532733    8.262687   19.682740    ( 0.0000,  0.0000,  0.0000)
 136 H      9.087356    9.184029   18.535059    ( 0.0000,  0.0000,  0.0000)
 137 H     12.356523    5.803411   20.042882    ( 0.0000,  0.0000,  0.0000)
 138 H     12.353334    7.516597   20.095265    ( 0.0000,  0.0000,  0.0000)
 139 O     15.225509    2.649662   19.614043    ( 0.0000,  0.0000,  0.0000)
 140 O     11.557180    4.530812   19.557950    ( 0.0000,  0.0000,  0.0000)
 141 O      9.049781    0.223295   19.549771    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640614    2.494658   20.449351    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215896    6.992158   19.561583    ( 0.0000,  0.0000,  0.0000)
 144 O     11.777908    8.890259   19.580311    ( 0.0000,  0.0000,  0.0000)
 145 O      9.164590    4.699069   20.283419    ( 0.0000,  0.0000,  0.0000)
 146 O     12.838018    6.647942   20.438176    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307828    2.920612   17.230346    ( 0.0000,  0.0000,  0.0000)
 148 H     14.011453    2.921454   17.211692    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:15:16  -3.00   +inf  -544.378994    3             
iter:   2  09:16:05  -4.02  -2.96  -544.363899    2             
iter:   3  09:16:55  -4.76  -3.04  -544.345420    2             
iter:   4  09:17:44  -4.15  -3.23  -544.334010    3             
iter:   5  09:18:33  -5.24  -3.40  -544.329646    3             
iter:   6  09:19:23  -4.93  -3.53  -544.329141    3             
iter:   7  09:20:12  -5.59  -3.78  -544.328431    3             
iter:   8  09:21:01  -5.63  -3.89  -544.328118    2             
iter:   9  09:21:51  -6.57  -4.05  -544.327922    2             
iter:  10  09:22:40  -6.63  -4.17  -544.327922    2             
iter:  11  09:23:30  -6.13  -4.14  -544.327788    3             
iter:  12  09:24:19  -6.77  -4.22  -544.327748    2             
iter:  13  09:25:08  -7.44  -4.53  -544.327761    2             

Converged after 13 iterations.

Dipole moment: (94.125762, -20.050986, 0.989627) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.207295
Potential:     +915.131808
External:        +0.000000
XC:            -256.629214
Entropy (-ST):   -1.013485
Local:          +21.883682
--------------------------
Free energy:   -544.834504
Extrapolated:  -544.327761

Fermi level: -1.90538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02303    0.38216
  0   593     -1.97632    0.33513
  0   594     -1.89227    0.23364
  0   595     -1.86782    0.20359

  1   592     -2.03362    0.39143
  1   593     -2.02518    0.38409
  1   594     -1.98626    0.34593
  1   595     -1.85759    0.19138


No gap

Forces in eV/Ang:
  0 Cu    0.00261   -0.00710    0.03345
  1 Cu   -0.00718    0.00214    0.05373
  2 Cu   -0.00025   -0.00590    0.03771
  3 Cu    0.00272    0.00287    0.03183
  4 Cu   -0.00526   -0.01621   -0.07256
  5 Cu   -0.00323    0.01575    0.04807
  6 Cu   -0.00542   -0.00827   -0.05134
  7 Cu   -0.01903   -0.00983   -0.07108
  8 Cu    0.01201   -0.00717    0.00088
  9 Cu   -0.00341    0.00454    0.00126
 10 Cu   -0.00440    0.00258    0.00048
 11 Cu    0.00006    0.00524   -0.00827
 12 Cu    0.00308    0.01643    0.00574
 13 Cu   -0.00381    0.00013   -0.00331
 14 Cu   -0.00984   -0.00270    0.00263
 15 Cu    0.01198    0.00876    0.00805
 16 Cu    0.00078    0.00468    0.04813
 17 Cu    0.00962   -0.00033    0.03783
 18 Cu    0.00646   -0.00022    0.03504
 19 Cu   -0.00904   -0.00052    0.03968
 20 Cu   -0.01232   -0.04283   -0.01530
 21 Cu   -0.00401    0.00775   -0.04772
 22 Cu   -0.01853    0.01730   -0.06183
 23 Cu    0.00949    0.00587   -0.00405
 24 Cu   -0.00858   -0.00101    0.00747
 25 Cu    0.00411   -0.01107   -0.00868
 26 Cu    0.00168   -0.00064   -0.00152
 27 Cu    0.00553   -0.00096    0.00681
 28 Cu   -0.00802   -0.00348   -0.00597
 29 Cu   -0.01199    0.00088    0.02029
 30 Cu    0.00255   -0.00300    0.04899
 31 Cu    0.00839    0.00015    0.04422
 32 Cu    0.00489   -0.00013   -0.10429
 33 Cu    0.00390   -0.01492   -0.09318
 34 Cu   -0.00875   -0.00819   -0.00095
 35 Cu   -0.00423    0.00350    0.00364
 36 Cu    0.00880   -0.00865    0.00424
 37 Cu   -0.00414    0.00384   -0.00451
 38 Cu   -0.00309    0.00138    0.04143
 39 Cu    0.00276    0.00858    0.05663
 40 Cu   -0.00923   -0.00245   -0.07964
 41 Cu   -0.00079   -0.01298   -0.06038
 42 Cu    0.00043    0.00617   -0.03257
 43 Cu    0.01643   -0.00049    0.00286
 44 Cu    0.00439    0.01087    0.00062
 45 Cu   -0.00113   -0.00706    0.00006
 46 Cu    0.00577    0.00420    0.01422
 47 Cu    0.00481   -0.01328    0.01475
 48 H    -0.01395    0.02263    0.01038
 49 H    -0.03824   -0.07237    0.00549
 50 H    -0.05768   -0.00187    0.01527
 51 H     0.00421   -0.01231   -0.00613
 52 H     0.01803    0.00362   -0.05404
 53 H    -0.00527   -0.05248    0.00185
 54 H     0.02164   -0.00086    0.00640
 55 H     0.02628    0.06874    0.02784
 56 H     0.01988   -0.00012   -0.00598
 57 H     0.03257   -0.02234   -0.01184
 58 H    -0.04275    0.00797   -0.04357
 59 H    -0.05352   -0.01163   -0.00437
 60 H     0.10737   -0.01526   -0.00478
 61 H    -0.00272   -0.00106    0.00312
 62 H    -0.01914   -0.02727   -0.00757
 63 H    -0.00857   -0.00586   -0.01594
 64 H     0.04221    0.04341    0.02641
 65 H     0.02716   -0.02590    0.00663
 66 O    -0.02241   -0.11208   -0.01945
 67 O     0.02055    0.01168    0.06851
 68 O     0.02674    0.05077    0.01528
 69 O     0.02217   -0.07794   -0.03949
 70 O     0.02336    0.13951    0.00334
 71 O    -0.11790    0.01504    0.01039
 72 O    -0.05992    0.11021   -0.01480
 73 O    -0.04631   -0.04929   -0.02394
 74 Cu    0.00243   -0.00493    0.03480
 75 Cu   -0.00896    0.00040    0.05179
 76 Cu   -0.00182   -0.00527    0.03814
 77 Cu    0.00011    0.00251    0.02858
 78 Cu   -0.01879   -0.01563   -0.06607
 79 Cu   -0.00174    0.01755    0.03665
 80 Cu   -0.00761   -0.01828   -0.06765
 81 Cu   -0.02283   -0.01048   -0.07654
 82 Cu    0.00679   -0.00575    0.00235
 83 Cu   -0.00874    0.00116    0.00497
 84 Cu   -0.00949    0.00618    0.00450
 85 Cu   -0.00199    0.00344   -0.00723
 86 Cu   -0.00262    0.01762   -0.01011
 87 Cu   -0.00771   -0.00375   -0.00584
 88 Cu   -0.00422   -0.00604   -0.01725
 89 Cu    0.02358    0.00468    0.00336
 90 Cu   -0.00119    0.00326    0.04943
 91 Cu    0.00916    0.00078    0.03981
 92 Cu    0.00406    0.00146    0.03596
 93 Cu   -0.00991   -0.00079    0.04356
 94 Cu   -0.01219   -0.04084   -0.01232
 95 Cu   -0.00257    0.01100   -0.05412
 96 Cu   -0.02193    0.01741   -0.07702
 97 Cu    0.00680    0.00379   -0.00650
 98 Cu   -0.01098   -0.00089    0.00224
 99 Cu    0.00876   -0.00948    0.00080
100 Cu    0.00721   -0.00208    0.00803
101 Cu    0.00553   -0.00172    0.00142
102 Cu   -0.00267    0.00324   -0.00877
103 Cu   -0.00992   -0.00542    0.01117
104 Cu   -0.00064   -0.00208    0.05001
105 Cu    0.00708    0.00084    0.04358
106 Cu    0.00802   -0.00282   -0.09602
107 Cu    0.00143   -0.00702   -0.08559
108 Cu   -0.00714   -0.00589    0.00170
109 Cu    0.00234   -0.00001   -0.00399
110 Cu   -0.00341   -0.00588    0.00075
111 Cu    0.00927   -0.00379    0.00027
112 Cu   -0.00312    0.00179    0.03924
113 Cu    0.00012    0.00601    0.05406
114 Cu   -0.00890   -0.01296   -0.07215
115 Cu    0.00429   -0.01112   -0.06492
116 Cu    0.00019    0.00477   -0.02326
117 Cu    0.01601   -0.00357    0.00064
118 Cu   -0.00685    0.01284   -0.00286
119 Cu    0.00280   -0.00002    0.00375
120 Cu    0.00195    0.00962    0.01626
121 Cu    0.00798   -0.01821    0.01119
122 H    -0.01970   -0.01838    0.00012
123 H     0.00728    0.01480    0.00172
124 H    -0.06009   -0.03385    0.02325
125 H    -0.04307   -0.03169    0.00188
126 H     0.04082    0.01807   -0.03340
127 H     0.00556   -0.03559    0.00955
128 H     0.05206    0.03655    0.01367
129 H     0.03034   -0.01195    0.02102
130 H     0.01393   -0.08899    0.04503
131 H     0.00995   -0.01511   -0.02751
132 H     0.07131    0.00697   -0.02837
133 H    -0.02185   -0.01301   -0.00069
134 H    -0.02393    0.00043   -0.00492
135 H    -0.03697   -0.06252    0.00542
136 H    -0.02694   -0.02864    0.06971
137 H    -0.00488   -0.02281   -0.05219
138 H    -0.00010   -0.00239   -0.00950
139 O    -0.00728    0.01049    0.01190
140 O    -0.05567    0.04572    0.01251
141 O     0.05644    0.12428   -0.10911
142 O     0.01745   -0.01269   -0.03894
143 O    -0.04888    0.03089    0.04762
144 O    -0.00466   -0.01015    0.02586
145 O    -0.01468    0.10786   -0.04740
146 O    -0.11439    0.01069    0.05576
147 H    -0.01191    0.01500    0.01025
148 H    -0.01343    0.01131    0.01433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144026    1.477531   14.197514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441232    3.690573   14.180941    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737043    1.477893   14.203240    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011852    3.694309   14.189939    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284788    4.437416   16.346700    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989109    2.197694   16.334231    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698532    4.442401   16.269653    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427320    2.199096   16.290042    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724976    5.926832   14.193086    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011213    8.146391   14.188563    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290578    5.907091   14.210722    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577517    8.152518   14.178691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576967    6.654237   16.267507    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283930    8.854771   16.285610    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001325    6.650751   16.304959    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295227    1.467195   14.184978    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581844    3.700966   14.185628    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165141    4.445651   16.257167    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583259    2.198813   16.309008    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.153870    5.928028   14.182757    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439218    8.144610   14.181986    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715611    8.880273   16.272962    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429719    6.664424   16.301240    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142765    8.878717   16.269723    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353861    1.796253   19.726715    ( 0.0000,  0.0000,  0.0000)
  49 H      7.617284    2.712932   18.597483    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140287    2.378083   20.102997    ( 0.0000,  0.0000,  0.0000)
  51 H      3.075457    4.542051   19.684368    ( 0.0000,  0.0000,  0.0000)
  52 H      4.224871    4.506143   18.579235    ( 0.0000,  0.0000,  0.0000)
  53 H      0.865946    4.012746   19.673250    ( 0.0000,  0.0000,  0.0000)
  54 H      1.481663    4.904546   18.528411    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723507    1.436126   20.036692    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646847    3.186715   20.037377    ( 0.0000,  0.0000,  0.0000)
  57 H      0.405468    6.184382   19.667035    ( 0.0000,  0.0000,  0.0000)
  58 H      7.608196    6.692065   18.586363    ( 0.0000,  0.0000,  0.0000)
  59 H      6.782926    6.743951   19.996598    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061754    9.051725   19.666022    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216718    8.906939   18.580773    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809403    8.466086   19.708459    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368735    9.360048   18.544592    ( 0.0000,  0.0000,  0.0000)
  64 H      4.868874    5.951588   20.280925    ( 0.0000,  0.0000,  0.0000)
  65 H      4.839495    7.533244   20.282031    ( 0.0000,  0.0000,  0.0000)
  66 O      7.696334    2.592314   19.601232    ( 0.0000,  0.0000,  0.0000)
  67 O      4.089497    4.445699   19.580687    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348054    0.402319   19.557111    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156179    2.317406   20.422359    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748458    6.748066   19.582585    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075181    8.981894   19.580586    ( 0.0000,  0.0000,  0.0000)
  72 O      1.444391    4.843377   19.542056    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358373    6.750348   20.633670    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855793    1.479100   14.195904    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150051    3.692862   14.185505    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447115    1.477846   14.203656    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723997    3.693371   14.184667    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998287    4.438121   16.333825    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696471    2.194075   16.330446    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414240    4.443287   16.255910    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.135826    2.201609   16.294440    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439422    5.929448   14.192132    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723853    8.148552   14.190096    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003163    5.908376   14.210505    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287706    8.151596   14.181586    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289990    6.652241   16.280373    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997313    8.848105   16.298652    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715129    6.654138   16.308400    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005026    1.463785   14.185345    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291440    3.698499   14.179444    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877097    4.446731   16.281370    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292771    2.194712   16.303663    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.867102    5.925341   14.188105    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153122    8.146034   14.178875    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426958    8.879875   16.276155    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145020    6.669234   16.294889    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854844    8.882296   16.262152    ( 0.0000,  0.0000,  0.0000)
 122 H      8.200592    1.706332   19.689342    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028016    2.650229   18.629030    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624678    2.513792   20.203844    ( 0.0000,  0.0000,  0.0000)
 125 H     10.189350    4.643245   19.905618    ( 0.0000,  0.0000,  0.0000)
 126 H     11.586912    4.501550   18.548664    ( 0.0000,  0.0000,  0.0000)
 127 H      8.634640    3.870558   20.005164    ( 0.0000,  0.0000,  0.0000)
 128 H     12.305350    1.605123   20.118248    ( 0.0000,  0.0000,  0.0000)
 129 H     12.017693    3.584369   19.911449    ( 0.0000,  0.0000,  0.0000)
 130 H      8.621526    5.556118   19.946299    ( 0.0000,  0.0000,  0.0000)
 131 H     15.093019    7.054628   18.553161    ( 0.0000,  0.0000,  0.0000)
 132 H     13.832805    6.718691   20.074271    ( 0.0000,  0.0000,  0.0000)
 133 H     10.765005    8.930948   19.653418    ( 0.0000,  0.0000,  0.0000)
 134 H     11.939787    8.894882   18.579764    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542846    8.281454   19.681197    ( 0.0000,  0.0000,  0.0000)
 136 H      9.101799    9.204541   18.533925    ( 0.0000,  0.0000,  0.0000)
 137 H     12.357139    5.806756   20.041753    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351969    7.519175   20.093694    ( 0.0000,  0.0000,  0.0000)
 139 O     15.222712    2.641829   19.617281    ( 0.0000,  0.0000,  0.0000)
 140 O     11.553145    4.526777   19.557751    ( 0.0000,  0.0000,  0.0000)
 141 O      9.063047    0.241816   19.548248    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639865    2.494807   20.448637    ( 0.0000,  0.0000,  0.0000)
 143 O     15.212171    6.994435   19.562210    ( 0.0000,  0.0000,  0.0000)
 144 O     11.781775    8.890742   19.580672    ( 0.0000,  0.0000,  0.0000)
 145 O      9.167875    4.707543   20.274138    ( 0.0000,  0.0000,  0.0000)
 146 O     12.836793    6.650914   20.437960    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307213    2.921610   17.233532    ( 0.0000,  0.0000,  0.0000)
 148 H     14.010738    2.922365   17.215399    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:26:33  -3.57   +inf  -544.337945    3             
iter:   2  09:27:23  -4.93  -3.42  -544.335581    3             
iter:   3  09:28:12  -4.87  -3.50  -544.335501    3             
iter:   4  09:29:01  -4.85  -3.45  -544.333928    3             
iter:   5  09:29:50  -5.54  -3.54  -544.330732    3             
iter:   6  09:30:40  -5.46  -3.82  -544.330320    3             
iter:   7  09:31:29  -6.00  -3.99  -544.330480    2             
iter:   8  09:32:18  -6.15  -4.11  -544.330412    2             
iter:   9  09:33:08  -6.74  -4.21  -544.330275    2             
iter:  10  09:33:57  -6.86  -4.38  -544.330192    2             
iter:  11  09:34:46  -6.53  -4.48  -544.330118    2             
iter:  12  09:35:36  -7.33  -4.40  -544.330110    2             
iter:  13  09:36:25  -7.77  -4.61  -544.330118    2             

Converged after 13 iterations.

Dipole moment: (94.230028, -19.907811, 0.995613) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.287694
Potential:     +915.169871
External:        +0.000000
XC:            -256.593557
Entropy (-ST):   -1.013569
Local:          +21.888047
--------------------------
Free energy:   -544.836903
Extrapolated:  -544.330118

Fermi level: -1.90358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02147    0.38237
  0   593     -1.97488    0.33553
  0   594     -1.89034    0.23347
  0   595     -1.86638    0.20402

  1   592     -2.03176    0.39137
  1   593     -2.02346    0.38415
  1   594     -1.98411    0.34554
  1   595     -1.85577    0.19135


No gap

Forces in eV/Ang:
  0 Cu    0.00201   -0.00719    0.03188
  1 Cu   -0.00882    0.00198    0.05272
  2 Cu    0.00002   -0.00587    0.03511
  3 Cu    0.00266    0.00300    0.02991
  4 Cu   -0.00601   -0.01702   -0.07430
  5 Cu   -0.00179    0.01532    0.04504
  6 Cu   -0.00724   -0.00923   -0.05237
  7 Cu   -0.02217   -0.01127   -0.07208
  8 Cu    0.00366   -0.00227    0.00557
  9 Cu   -0.00061    0.00593    0.00113
 10 Cu    0.00272    0.00357   -0.00000
 11 Cu    0.00118    0.00345   -0.00460
 12 Cu   -0.00193    0.01110   -0.00348
 13 Cu   -0.00548   -0.00032   -0.00260
 14 Cu   -0.00382   -0.00330   -0.00725
 15 Cu    0.00933    0.00381    0.00328
 16 Cu   -0.00088    0.00491    0.04780
 17 Cu    0.00890   -0.00038    0.03744
 18 Cu    0.00563    0.00005    0.03329
 19 Cu   -0.01071   -0.00048    0.03867
 20 Cu   -0.01462   -0.04264   -0.01470
 21 Cu   -0.00334    0.00795   -0.04980
 22 Cu   -0.01803    0.01719   -0.06183
 23 Cu    0.00089    0.00380   -0.00224
 24 Cu   -0.00663   -0.00016    0.00423
 25 Cu    0.00137   -0.00983   -0.00405
 26 Cu    0.00448   -0.00183    0.00130
 27 Cu    0.00254    0.00121   -0.00740
 28 Cu   -0.00527   -0.00971   -0.00227
 29 Cu   -0.00871    0.00278    0.01239
 30 Cu    0.00067   -0.00312    0.04875
 31 Cu    0.00776    0.00001    0.04383
 32 Cu    0.00444   -0.00038   -0.10453
 33 Cu    0.00453   -0.01583   -0.09561
 34 Cu   -0.00413   -0.00127   -0.00149
 35 Cu   -0.00326    0.00438    0.00483
 36 Cu    0.00854   -0.00466   -0.00360
 37 Cu    0.00018    0.00482    0.00041
 38 Cu   -0.00290    0.00123    0.03863
 39 Cu    0.00294    0.00846    0.05365
 40 Cu   -0.00805   -0.00135   -0.07912
 41 Cu   -0.00038   -0.01202   -0.06100
 42 Cu    0.00270    0.00601   -0.03318
 43 Cu    0.01428   -0.00113    0.00184
 44 Cu    0.00268    0.00339   -0.00242
 45 Cu    0.00461   -0.00712    0.00029
 46 Cu    0.00591    0.00248    0.00872
 47 Cu    0.00268   -0.00553    0.00743
 48 H    -0.01853    0.02842    0.00261
 49 H    -0.03128   -0.06844    0.03303
 50 H    -0.02557   -0.00608    0.00417
 51 H    -0.01525   -0.00750   -0.00537
 52 H     0.00634   -0.00005    0.00120
 53 H     0.00207   -0.03519    0.00726
 54 H     0.02338    0.00278    0.00162
 55 H     0.00158    0.01710    0.00475
 56 H     0.00060    0.01548   -0.01472
 57 H     0.02329   -0.01566   -0.00826
 58 H    -0.03726    0.00282   -0.03119
 59 H    -0.01589   -0.01032   -0.01210
 60 H     0.04723   -0.01058   -0.00165
 61 H    -0.00884   -0.00026    0.02909
 62 H    -0.00653   -0.00306   -0.00932
 63 H    -0.00780   -0.00592   -0.00810
 64 H     0.02263    0.02405    0.01509
 65 H     0.00294    0.00614   -0.00837
 66 O    -0.00999   -0.03152   -0.05182
 67 O     0.05680    0.00394    0.00872
 68 O     0.01076    0.01210    0.01830
 69 O     0.03337   -0.04043    0.02639
 70 O    -0.00711    0.01459    0.00951
 71 O    -0.03427    0.01635   -0.02509
 72 O     0.00412    0.04591   -0.00037
 73 O    -0.00091   -0.04563   -0.00175
 74 Cu    0.00377   -0.00479    0.03477
 75 Cu   -0.00834    0.00093    0.05126
 76 Cu   -0.00140   -0.00533    0.03846
 77 Cu    0.00174    0.00287    0.02921
 78 Cu   -0.01793   -0.01526   -0.06640
 79 Cu    0.00031    0.01780    0.03522
 80 Cu   -0.00972   -0.01818   -0.06920
 81 Cu   -0.02496   -0.01012   -0.07702
 82 Cu   -0.00090    0.00012    0.00504
 83 Cu   -0.00639    0.00240    0.00257
 84 Cu   -0.00211    0.00516    0.00323
 85 Cu   -0.00212    0.00118   -0.00788
 86 Cu   -0.00305    0.01368   -0.00714
 87 Cu   -0.01129   -0.00410   -0.00301
 88 Cu   -0.00461   -0.00556   -0.01735
 89 Cu    0.01963    0.00359    0.00379
 90 Cu   -0.00124    0.00303    0.04798
 91 Cu    0.00932    0.00052    0.03729
 92 Cu    0.00542    0.00144    0.03603
 93 Cu   -0.00936   -0.00127    0.04270
 94 Cu   -0.01443   -0.04091   -0.01238
 95 Cu   -0.00164    0.01027   -0.05584
 96 Cu   -0.02168    0.01679   -0.07761
 97 Cu   -0.00022    0.00355   -0.00515
 98 Cu   -0.00838   -0.00043    0.00137
 99 Cu    0.00393   -0.00787   -0.00007
100 Cu    0.00775   -0.00202    0.00580
101 Cu    0.00298   -0.00342   -0.00137
102 Cu   -0.00321   -0.00126   -0.00766
103 Cu   -0.00983   -0.00397    0.00661
104 Cu   -0.00031   -0.00190    0.04818
105 Cu    0.00721    0.00103    0.04127
106 Cu    0.00715   -0.00227   -0.09697
107 Cu    0.00299   -0.00803   -0.08534
108 Cu   -0.00468   -0.00306   -0.00076
109 Cu    0.00154    0.00225   -0.00341
110 Cu    0.00450   -0.00464   -0.00846
111 Cu    0.01038   -0.00175    0.00209
112 Cu   -0.00216    0.00191    0.03895
113 Cu    0.00157    0.00557    0.05369
114 Cu   -0.00784   -0.01190   -0.07087
115 Cu    0.00415   -0.01069   -0.06523
116 Cu    0.00293    0.00398   -0.02356
117 Cu    0.01385   -0.00442    0.00398
118 Cu   -0.00576    0.00493   -0.00431
119 Cu    0.00528    0.00094   -0.00085
120 Cu    0.00111    0.00560    0.00782
121 Cu    0.00207   -0.01304    0.00713
122 H    -0.01218   -0.03239   -0.00514
123 H     0.00338    0.00854   -0.01022
124 H    -0.03994   -0.01690    0.00994
125 H    -0.01527   -0.02389   -0.00561
126 H     0.03943    0.00519   -0.01488
127 H     0.00159   -0.02576    0.00527
128 H     0.02589   -0.00148   -0.00187
129 H     0.01298    0.02118   -0.00851
130 H    -0.00684   -0.04485    0.03054
131 H     0.01047   -0.01331    0.00922
132 H     0.02876    0.00808   -0.01213
133 H    -0.00863   -0.01046    0.00060
134 H    -0.02004    0.00064    0.00431
135 H    -0.02676   -0.03446   -0.00199
136 H    -0.02936   -0.02601    0.05709
137 H    -0.00457   -0.01243   -0.03813
138 H    -0.00272    0.00691   -0.00974
139 O     0.02572    0.00903    0.02538
140 O     0.02586   -0.00875    0.02293
141 O     0.00969    0.04334   -0.09889
142 O     0.01649    0.01470   -0.00763
143 O    -0.01747    0.02227   -0.00283
144 O    -0.02199   -0.00494    0.00377
145 O     0.03354    0.01899    0.00647
146 O    -0.04330   -0.01041    0.03313
147 H    -0.00991    0.01263   -0.00040
148 H    -0.01163    0.01109    0.00456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143157    1.479758   14.199034    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441703    3.690759   14.180685    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739341    1.478019   14.202804    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012682    3.694882   14.190062    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286312    4.438838   16.349288    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989296    2.195721   16.332776    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700026    4.440971   16.267238    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428870    2.197353   16.289746    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.719618    5.927540   14.193011    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011379    8.147813   14.187926    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.286924    5.907969   14.210757    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579181    8.153101   14.179178    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576213    6.653708   16.267688    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286151    8.853005   16.285388    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000688    6.650404   16.305347    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298015    1.470103   14.186046    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581864    3.703581   14.187379    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167656    4.446011   16.256012    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588173    2.200143   16.312481    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.151512    5.927927   14.182115    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437864    8.144003   14.181028    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717099    8.878171   16.270451    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428322    6.664766   16.300860    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143139    8.879851   16.268615    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353792    1.807158   19.720123    ( 0.0000,  0.0000,  0.0000)
  49 H      7.616915    2.708041   18.595024    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136669    2.377471   20.104664    ( 0.0000,  0.0000,  0.0000)
  51 H      3.080454    4.542039   19.680931    ( 0.0000,  0.0000,  0.0000)
  52 H      4.233933    4.504568   18.579982    ( 0.0000,  0.0000,  0.0000)
  53 H      0.885463    4.015844   19.671327    ( 0.0000,  0.0000,  0.0000)
  54 H      1.502504    4.909735   18.526429    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722214    1.439455   20.038822    ( 0.0000,  0.0000,  0.0000)
  56 H      4.645958    3.193883   20.035331    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414722    6.183883   19.666906    ( 0.0000,  0.0000,  0.0000)
  58 H      7.600699    6.641868   18.575792    ( 0.0000,  0.0000,  0.0000)
  59 H      6.779712    6.718013   19.991664    ( 0.0000,  0.0000,  0.0000)
  60 H      3.064308    9.051865   19.666020    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214463    8.909271   18.579567    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809920    8.469965   19.708074    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369032    9.358356   18.542477    ( 0.0000,  0.0000,  0.0000)
  64 H      4.863546    5.953200   20.281585    ( 0.0000,  0.0000,  0.0000)
  65 H      4.846767    7.534016   20.278049    ( 0.0000,  0.0000,  0.0000)
  66 O      7.702171    2.581559   19.596128    ( 0.0000,  0.0000,  0.0000)
  67 O      4.095887    4.445027   19.582861    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349625    0.402827   19.555615    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156926    2.314944   20.424991    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747634    6.712851   19.577308    ( 0.0000,  0.0000,  0.0000)
  71 O      4.071848    8.985200   19.580644    ( 0.0000,  0.0000,  0.0000)
  72 O      1.464417    4.844598   19.540683    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359347    6.747517   20.631115    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854659    1.481944   14.196782    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149964    3.692690   14.185431    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448847    1.477087   14.203546    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724336    3.692872   14.183730    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998674    4.439123   16.335235    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695853    2.191578   16.328528    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415278    4.442661   16.253140    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137787    2.200716   16.295075    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.435407    5.930482   14.192485    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725201    8.148895   14.190427    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.999672    5.908914   14.211158    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289394    8.151753   14.182107    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289163    6.651728   16.279743    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998908    8.845849   16.300146    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713548    6.654335   16.310155    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007421    1.464358   14.186330    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291113    3.701013   14.180187    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879484    4.447724   16.283869    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297417    2.195198   16.305894    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.865431    5.924645   14.189043    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152158    8.145229   14.178176    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428314    8.878054   16.273391    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142858    6.670102   16.296470    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855052    8.883513   16.261345    ( 0.0000,  0.0000,  0.0000)
 122 H      8.193164    1.694152   19.678767    ( 0.0000,  0.0000,  0.0000)
 123 H     15.029249    2.664095   18.628185    ( 0.0000,  0.0000,  0.0000)
 124 H     13.621283    2.517445   20.199718    ( 0.0000,  0.0000,  0.0000)
 125 H     10.176925    4.639641   19.912429    ( 0.0000,  0.0000,  0.0000)
 126 H     11.597449    4.501590   18.545188    ( 0.0000,  0.0000,  0.0000)
 127 H      8.639639    3.853507   20.005660    ( 0.0000,  0.0000,  0.0000)
 128 H     12.306838    1.604573   20.118529    ( 0.0000,  0.0000,  0.0000)
 129 H     12.018455    3.595859   19.904177    ( 0.0000,  0.0000,  0.0000)
 130 H      8.611190    5.537926   19.956606    ( 0.0000,  0.0000,  0.0000)
 131 H     15.097818    7.049886   18.553261    ( 0.0000,  0.0000,  0.0000)
 132 H     13.831881    6.714235   20.074945    ( 0.0000,  0.0000,  0.0000)
 133 H     10.758109    8.923713   19.651837    ( 0.0000,  0.0000,  0.0000)
 134 H     11.932058    8.895376   18.578089    ( 0.0000,  0.0000,  0.0000)
 135 H      8.523224    8.255050   19.681266    ( 0.0000,  0.0000,  0.0000)
 136 H      9.074674    9.174139   18.535853    ( 0.0000,  0.0000,  0.0000)
 137 H     12.356145    5.801215   20.038768    ( 0.0000,  0.0000,  0.0000)
 138 H     12.352551    7.516038   20.095167    ( 0.0000,  0.0000,  0.0000)
 139 O     15.228834    2.656112   19.613488    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562766    4.532507   19.554541    ( 0.0000,  0.0000,  0.0000)
 141 O      9.042323    0.217620   19.544063    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640925    2.495823   20.449805    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216471    6.992171   19.562963    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771725    8.889885   19.582493    ( 0.0000,  0.0000,  0.0000)
 145 O      9.165036    4.696665   20.285003    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833154    6.644898   20.440022    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307202    2.922192   17.228024    ( 0.0000,  0.0000,  0.0000)
 148 H     14.010012    2.922739   17.209963    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:37:50  -3.15   +inf  -544.408832    3             
iter:   2  09:38:39  -3.84  -2.86  -544.380162    3             
iter:   3  09:39:29  -4.65  -2.96  -544.340859    3             
iter:   4  09:40:18  -4.57  -3.29  -544.333350    3             
iter:   5  09:41:07  -4.95  -3.44  -544.330807    2             
iter:   6  09:41:57  -5.29  -3.50  -544.329367    3             
iter:   7  09:42:46  -5.62  -3.68  -544.328797    3             
iter:   8  09:43:35  -5.72  -3.91  -544.328762    2             
iter:   9  09:44:24  -5.97  -4.05  -544.329082    2             
iter:  10  09:45:14  -6.51  -3.99  -544.328653    2             
iter:  11  09:46:03  -6.87  -4.26  -544.328548    2             
iter:  12  09:46:52  -6.17  -4.32  -544.328417    2             
iter:  13  09:47:41  -7.18  -4.29  -544.328450    2             
iter:  14  09:48:31  -6.83  -4.50  -544.328501    2             
iter:  15  09:49:20  -7.53  -4.76  -544.328464    2             

Converged after 15 iterations.

Dipole moment: (93.933214, -19.924034, 0.983907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.169009
Potential:     +915.133385
External:        +0.000000
XC:            -256.670274
Entropy (-ST):   -1.013555
Local:          +21.884211
--------------------------
Free energy:   -544.835241
Extrapolated:  -544.328464

Fermi level: -1.90793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02554    0.38212
  0   593     -1.97872    0.33496
  0   594     -1.89482    0.23363
  0   595     -1.87022    0.20340

  1   592     -2.03617    0.39143
  1   593     -2.02802    0.38434
  1   594     -1.98865    0.34575
  1   595     -1.86009    0.19131


No gap

Forces in eV/Ang:
  0 Cu    0.00180   -0.00692    0.03293
  1 Cu   -0.00834    0.00207    0.05387
  2 Cu   -0.00025   -0.00560    0.03652
  3 Cu    0.00217    0.00279    0.03112
  4 Cu   -0.00490   -0.01669   -0.07334
  5 Cu   -0.00315    0.01745    0.04878
  6 Cu   -0.00474   -0.00734   -0.04887
  7 Cu   -0.01761   -0.00903   -0.06949
  8 Cu    0.01651   -0.00925   -0.00605
  9 Cu   -0.00213    0.00132   -0.00115
 10 Cu   -0.00826    0.00331   -0.00128
 11 Cu   -0.00106    0.00580   -0.00636
 12 Cu   -0.00298    0.01325   -0.00332
 13 Cu    0.00204    0.00245    0.00081
 14 Cu   -0.00546    0.00305    0.01293
 15 Cu    0.01323    0.00906    0.00920
 16 Cu   -0.00011    0.00483    0.04907
 17 Cu    0.00892   -0.00033    0.03865
 18 Cu    0.00562   -0.00034    0.03431
 19 Cu   -0.00982   -0.00037    0.03964
 20 Cu   -0.01220   -0.04190   -0.01213
 21 Cu   -0.00578    0.00864   -0.04745
 22 Cu   -0.02002    0.01814   -0.05821
 23 Cu    0.02661    0.00403   -0.00230
 24 Cu   -0.00201   -0.00591    0.00664
 25 Cu    0.01062   -0.00637   -0.00509
 26 Cu   -0.00739   -0.00377   -0.00536
 27 Cu    0.00358    0.00006   -0.00013
 28 Cu   -0.01192    0.00441   -0.00337
 29 Cu   -0.01083    0.00013    0.01452
 30 Cu    0.00153   -0.00323    0.04976
 31 Cu    0.00787    0.00012    0.04501
 32 Cu    0.00527   -0.00017   -0.10079
 33 Cu    0.00303   -0.01554   -0.09304
 34 Cu   -0.01235   -0.01445   -0.00288
 35 Cu   -0.00421   -0.00007   -0.00044
 36 Cu    0.00213   -0.00761    0.00988
 37 Cu   -0.01625   -0.00051   -0.01148
 38 Cu   -0.00318    0.00096    0.04006
 39 Cu    0.00238    0.00864    0.05508
 40 Cu   -0.00963   -0.00187   -0.08266
 41 Cu    0.00073   -0.01162   -0.06102
 42 Cu   -0.00009    0.00538   -0.03606
 43 Cu    0.01466   -0.00034    0.00328
 44 Cu    0.00993    0.01467    0.00072
 45 Cu   -0.00117   -0.00225    0.01208
 46 Cu    0.00928    0.00149    0.01675
 47 Cu    0.00659   -0.01551    0.01876
 48 H    -0.00557    0.01662    0.01170
 49 H    -0.02550   -0.06584   -0.01730
 50 H     0.03877   -0.03782   -0.01225
 51 H    -0.03515   -0.01298    0.01881
 52 H     0.01199   -0.00414    0.04497
 53 H    -0.03385   -0.07160   -0.00302
 54 H     0.00823   -0.00650    0.02429
 55 H    -0.01130   -0.05475   -0.02482
 56 H     0.04764   -0.07741    0.04388
 57 H    -0.02078    0.03746   -0.00264
 58 H     0.02122    0.03036    0.18809
 59 H     0.03049    0.00255   -0.01570
 60 H    -0.15274    0.00230    0.01639
 61 H    -0.01991    0.00719    0.08562
 62 H    -0.03943   -0.05823    0.00692
 63 H    -0.00409   -0.00120    0.01731
 64 H    -0.00265   -0.02755   -0.00347
 65 H    -0.00178    0.00666   -0.00344
 66 O    -0.13140    0.11187    0.00305
 67 O     0.07953   -0.02265   -0.06382
 68 O     0.01787    0.09137   -0.02417
 69 O    -0.08429    0.21696   -0.00444
 70 O    -0.14292    0.03642   -0.18876
 71 O     0.20400   -0.03652   -0.10466
 72 O    -0.01916    0.12561   -0.03496
 73 O     0.02486    0.01351    0.02668
 74 Cu    0.00366   -0.00477    0.03556
 75 Cu   -0.00810    0.00050    0.05210
 76 Cu   -0.00172   -0.00536    0.03928
 77 Cu    0.00110    0.00250    0.02948
 78 Cu   -0.01943   -0.01626   -0.06576
 79 Cu   -0.00186    0.01883    0.03977
 80 Cu   -0.00714   -0.01868   -0.06753
 81 Cu   -0.02204   -0.00975   -0.07419
 82 Cu    0.01368   -0.01095   -0.00050
 83 Cu   -0.00648    0.00134    0.00335
 84 Cu   -0.01349    0.00717    0.00027
 85 Cu   -0.00484    0.00446   -0.00353
 86 Cu   -0.00510    0.00967   -0.01134
 87 Cu    0.00375    0.00432    0.00131
 88 Cu   -0.00112   -0.00305   -0.00620
 89 Cu    0.02004    0.00623    0.00124
 90 Cu   -0.00082    0.00317    0.04909
 91 Cu    0.00904    0.00078    0.03847
 92 Cu    0.00525    0.00143    0.03644
 93 Cu   -0.00893   -0.00091    0.04351
 94 Cu   -0.01236   -0.04044   -0.01053
 95 Cu   -0.00425    0.01185   -0.05374
 96 Cu   -0.02525    0.01772   -0.07838
 97 Cu    0.01557    0.00043   -0.00490
 98 Cu   -0.01148   -0.00219   -0.00056
 99 Cu    0.01054   -0.00693   -0.00018
100 Cu   -0.00403   -0.00184    0.00240
101 Cu    0.00526   -0.00265    0.00577
102 Cu   -0.00561    0.01001   -0.00946
103 Cu   -0.00713   -0.00852    0.00537
104 Cu   -0.00003   -0.00206    0.04963
105 Cu    0.00744    0.00081    0.04264
106 Cu    0.00880   -0.00221   -0.09460
107 Cu    0.00023   -0.00635   -0.08207
108 Cu   -0.01204   -0.00573    0.00045
109 Cu    0.00043   -0.00673   -0.00381
110 Cu   -0.00297   -0.00714   -0.00522
111 Cu   -0.01015   -0.00076   -0.00299
112 Cu   -0.00285    0.00183    0.04017
113 Cu    0.00098    0.00585    0.05472
114 Cu   -0.00928   -0.01389   -0.07030
115 Cu    0.00509   -0.00996   -0.06321
116 Cu   -0.00043    0.00434   -0.02230
117 Cu    0.01278    0.00003   -0.00162
118 Cu   -0.00247    0.01497   -0.00155
119 Cu    0.00107    0.00286    0.01260
120 Cu    0.00943    0.00506    0.00790
121 Cu    0.00816   -0.01605    0.00182
122 H     0.08097   -0.18933    0.01973
123 H    -0.00484    0.02059   -0.07474
124 H     0.03395   -0.01936    0.01367
125 H    -0.00182    0.01079   -0.01209
126 H     0.02614    0.02707    0.00012
127 H     0.03022    0.02790    0.04635
128 H     0.03840    0.05985    0.02826
129 H     0.04053   -0.03439    0.03623
130 H    -0.04379    0.07403   -0.02811
131 H     0.00735   -0.00712    0.02775
132 H    -0.05007   -0.00609    0.03233
133 H    -0.10430   -0.01067    0.01165
134 H    -0.04208   -0.00125    0.13556
135 H     0.02313    0.01581   -0.00972
136 H    -0.00345   -0.00546   -0.15052
137 H    -0.03050   -0.03396   -0.05294
138 H    -0.01567   -0.04038    0.00732
139 O     0.00073    0.00450    0.09108
140 O    -0.10169    0.04634   -0.04507
141 O    -0.00091    0.00549    0.14087
142 O    -0.06151   -0.07198   -0.03149
143 O    -0.01151   -0.05096   -0.02047
144 O     0.12815   -0.00612   -0.14767
145 O     0.00130   -0.19516    0.00383
146 O     0.10111    0.09266   -0.02341
147 H    -0.00841    0.00944    0.01915
148 H    -0.01008    0.00695    0.01612

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143664    1.478457   14.198146    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441428    3.690651   14.180834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737998    1.477946   14.203059    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012197    3.694547   14.189990    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285422    4.438007   16.347776    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989187    2.196873   16.333626    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699153    4.441806   16.268649    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427965    2.198371   16.289919    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.722748    5.927126   14.193055    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011282    8.146982   14.188298    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289058    5.907457   14.210737    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578209    8.152760   14.178894    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576653    6.654017   16.267582    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284853    8.854036   16.285518    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001061    6.650607   16.305120    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296386    1.468404   14.185422    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581852    3.702053   14.186356    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166187    4.445801   16.256687    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585302    2.199366   16.310452    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.152889    5.927986   14.182490    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438655    8.144358   14.181588    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716229    8.879399   16.271918    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429138    6.664566   16.301082    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142920    8.879189   16.269262    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353832    1.800788   19.723974    ( 0.0000,  0.0000,  0.0000)
  49 H      7.617130    2.710898   18.596461    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138782    2.377828   20.103690    ( 0.0000,  0.0000,  0.0000)
  51 H      3.077535    4.542046   19.682939    ( 0.0000,  0.0000,  0.0000)
  52 H      4.228640    4.505488   18.579546    ( 0.0000,  0.0000,  0.0000)
  53 H      0.874062    4.014035   19.672450    ( 0.0000,  0.0000,  0.0000)
  54 H      1.490330    4.906704   18.527587    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722969    1.437511   20.037578    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646478    3.189696   20.036526    ( 0.0000,  0.0000,  0.0000)
  57 H      0.409316    6.184175   19.666981    ( 0.0000,  0.0000,  0.0000)
  58 H      7.605078    6.671191   18.581967    ( 0.0000,  0.0000,  0.0000)
  59 H      6.781589    6.733165   19.994546    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062816    9.051783   19.666021    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215780    8.907909   18.580272    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809618    8.467699   19.708299    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368859    9.359344   18.543713    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866659    5.952258   20.281200    ( 0.0000,  0.0000,  0.0000)
  65 H      4.842519    7.533565   20.280375    ( 0.0000,  0.0000,  0.0000)
  66 O      7.698761    2.587841   19.599110    ( 0.0000,  0.0000,  0.0000)
  67 O      4.092154    4.445420   19.581591    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348707    0.402530   19.556489    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156490    2.316382   20.423454    ( 0.0000,  0.0000,  0.0000)
  70 O      7.748116    6.733422   19.580391    ( 0.0000,  0.0000,  0.0000)
  71 O      4.073795    8.983269   19.580610    ( 0.0000,  0.0000,  0.0000)
  72 O      1.452719    4.843884   19.541485    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358778    6.749171   20.632607    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855321    1.480283   14.196269    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150015    3.692791   14.185474    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447835    1.477530   14.203610    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724138    3.693163   14.184277    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998448    4.438538   16.334411    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696214    2.193036   16.329649    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414672    4.443027   16.254758    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136642    2.201237   16.294704    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437752    5.929878   14.192279    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724413    8.148695   14.190234    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.001711    5.908600   14.210777    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288408    8.151661   14.181802    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289646    6.652027   16.280111    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997976    8.847167   16.299273    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714471    6.654220   16.309130    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006022    1.464023   14.185755    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291304    3.699544   14.179753    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878090    4.447144   16.282409    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294703    2.194914   16.304591    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.866407    5.925051   14.188495    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152721    8.145699   14.178584    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427522    8.879117   16.275006    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144121    6.669595   16.295547    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854930    8.882802   16.261817    ( 0.0000,  0.0000,  0.0000)
 122 H      8.197503    1.701267   19.684944    ( 0.0000,  0.0000,  0.0000)
 123 H     15.028529    2.655995   18.628678    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623266    2.515311   20.202128    ( 0.0000,  0.0000,  0.0000)
 125 H     10.184183    4.641747   19.908450    ( 0.0000,  0.0000,  0.0000)
 126 H     11.591294    4.501567   18.547218    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636719    3.863467   20.005371    ( 0.0000,  0.0000,  0.0000)
 128 H     12.305969    1.604895   20.118365    ( 0.0000,  0.0000,  0.0000)
 129 H     12.018010    3.589147   19.908425    ( 0.0000,  0.0000,  0.0000)
 130 H      8.617228    5.548553   19.950585    ( 0.0000,  0.0000,  0.0000)
 131 H     15.095015    7.052656   18.553202    ( 0.0000,  0.0000,  0.0000)
 132 H     13.832421    6.716838   20.074551    ( 0.0000,  0.0000,  0.0000)
 133 H     10.762137    8.927939   19.652761    ( 0.0000,  0.0000,  0.0000)
 134 H     11.936573    8.895087   18.579067    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534686    8.270474   19.681226    ( 0.0000,  0.0000,  0.0000)
 136 H      9.090519    9.191898   18.534727    ( 0.0000,  0.0000,  0.0000)
 137 H     12.356726    5.804452   20.040512    ( 0.0000,  0.0000,  0.0000)
 138 H     12.352211    7.517871   20.094307    ( 0.0000,  0.0000,  0.0000)
 139 O     15.225258    2.647768   19.615704    ( 0.0000,  0.0000,  0.0000)
 140 O     11.557146    4.529160   19.556416    ( 0.0000,  0.0000,  0.0000)
 141 O      9.054429    0.231754   19.546508    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640306    2.495230   20.449123    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213959    6.993493   19.562523    ( 0.0000,  0.0000,  0.0000)
 144 O     11.777596    8.890386   19.581429    ( 0.0000,  0.0000,  0.0000)
 145 O      9.166694    4.703020   20.278656    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835280    6.648412   20.438817    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307209    2.921852   17.231242    ( 0.0000,  0.0000,  0.0000)
 148 H     14.010436    2.922521   17.213138    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:50:45  -3.67   +inf  -544.339676    3             
iter:   2  09:51:34  -4.85  -3.37  -544.337323    3             
iter:   3  09:52:24  -5.53  -3.43  -544.335094    2             
iter:   4  09:53:13  -5.06  -3.54  -544.333134    3             
iter:   5  09:54:02  -5.53  -3.70  -544.332167    2             
iter:   6  09:54:52  -5.91  -3.88  -544.332000    3             
iter:   7  09:55:41  -6.19  -4.01  -544.331896    2             
iter:   8  09:56:30  -6.25  -4.18  -544.331795    2             
iter:   9  09:57:20  -6.53  -4.32  -544.331738    2             
iter:  10  09:58:09  -7.15  -4.49  -544.331719    2             
iter:  11  09:58:58  -7.06  -4.49  -544.331782    2             
iter:  12  09:59:48  -6.86  -4.61  -544.331790    2             
iter:  13  10:00:37  -7.64  -4.78  -544.331773    2             

Converged after 13 iterations.

Dipole moment: (94.111541, -19.941693, 0.988304) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.579853
Potential:     +915.458652
External:        +0.000000
XC:            -256.589340
Entropy (-ST):   -1.013439
Local:          +21.885487
--------------------------
Free energy:   -544.838492
Extrapolated:  -544.331773

Fermi level: -1.90584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02356    0.38223
  0   593     -1.97695    0.33533
  0   594     -1.89259    0.23346
  0   595     -1.86836    0.20370

  1   592     -2.03408    0.39143
  1   593     -2.02580    0.38423
  1   594     -1.98645    0.34565
  1   595     -1.85798    0.19130


No gap

Forces in eV/Ang:
  0 Cu    0.00161   -0.00696    0.03356
  1 Cu   -0.00857    0.00207    0.05474
  2 Cu   -0.00059   -0.00565    0.03697
  3 Cu    0.00191    0.00280    0.03171
  4 Cu   -0.00599   -0.01708   -0.07295
  5 Cu   -0.00298    0.01674    0.04786
  6 Cu   -0.00625   -0.00822   -0.04997
  7 Cu   -0.02020   -0.01035   -0.07003
  8 Cu    0.00871   -0.00508   -0.00005
  9 Cu   -0.00167    0.00304   -0.00011
 10 Cu   -0.00201    0.00292    0.00041
 11 Cu    0.00063    0.00435   -0.00517
 12 Cu   -0.00258    0.01116   -0.00016
 13 Cu   -0.00226   -0.00054    0.00316
 14 Cu   -0.00230   -0.00179    0.00651
 15 Cu    0.01335    0.00589    0.00779
 16 Cu   -0.00051    0.00477    0.05027
 17 Cu    0.00898   -0.00036    0.03980
 18 Cu    0.00547   -0.00018    0.03528
 19 Cu   -0.01033   -0.00043    0.04066
 20 Cu   -0.01348   -0.04253   -0.01236
 21 Cu   -0.00382    0.00830   -0.04763
 22 Cu   -0.01934    0.01778   -0.05934
 23 Cu    0.01257    0.00386   -0.00224
 24 Cu   -0.00422   -0.00203    0.00641
 25 Cu    0.00542   -0.00842   -0.00453
 26 Cu   -0.00063   -0.00166    0.00064
 27 Cu    0.00276    0.00323    0.00364
 28 Cu   -0.00787   -0.00365    0.00290
 29 Cu   -0.00817    0.00331    0.01864
 30 Cu    0.00112   -0.00303    0.05084
 31 Cu    0.00759    0.00001    0.04615
 32 Cu    0.00458   -0.00053   -0.10185
 33 Cu    0.00363   -0.01629   -0.09330
 34 Cu   -0.00683   -0.00733    0.00025
 35 Cu   -0.00349    0.00201    0.00384
 36 Cu    0.00570   -0.00576    0.00487
 37 Cu   -0.00527    0.00185   -0.00390
 38 Cu   -0.00343    0.00102    0.04030
 39 Cu    0.00225    0.00865    0.05535
 40 Cu   -0.00956   -0.00104   -0.07979
 41 Cu    0.00046   -0.01175   -0.05986
 42 Cu    0.00141    0.00523   -0.03386
 43 Cu    0.01338   -0.00109    0.00181
 44 Cu    0.00571    0.00923   -0.00082
 45 Cu    0.00535   -0.00419    0.00963
 46 Cu    0.00897    0.00203    0.01498
 47 Cu    0.00536   -0.00881    0.01369
 48 H    -0.01342    0.02210    0.00684
 49 H    -0.02832   -0.06669    0.01201
 50 H     0.00061   -0.01985   -0.00310
 51 H    -0.02377   -0.00999    0.00493
 52 H     0.00842   -0.00191    0.01936
 53 H    -0.01465   -0.05041    0.00312
 54 H     0.01522   -0.00111    0.01157
 55 H    -0.00300   -0.01240   -0.00762
 56 H     0.02077   -0.02447    0.00985
 57 H     0.00426    0.00638   -0.00583
 58 H    -0.01214    0.01844    0.06131
 59 H     0.00340   -0.00229   -0.01367
 60 H    -0.03412   -0.00517    0.00551
 61 H    -0.01304    0.00266    0.05254
 62 H    -0.02022   -0.02575   -0.00247
 63 H    -0.00645   -0.00381    0.00311
 64 H     0.01238    0.00221    0.00671
 65 H     0.00016    0.00668   -0.00640
 66 O    -0.06290    0.02642   -0.03313
 67 O     0.06635   -0.00960   -0.02369
 68 O     0.00816    0.04530   -0.00047
 69 O    -0.01601    0.06618    0.00958
 70 O    -0.06509    0.05020   -0.07796
 71 O     0.05927   -0.00790   -0.06325
 72 O    -0.00483    0.08406   -0.01775
 73 O     0.00778   -0.01824    0.00735
 74 Cu    0.00406   -0.00479    0.03655
 75 Cu   -0.00754    0.00055    0.05277
 76 Cu   -0.00166   -0.00549    0.04040
 77 Cu    0.00145    0.00249    0.03072
 78 Cu   -0.01826   -0.01594   -0.06492
 79 Cu   -0.00046    0.01812    0.03843
 80 Cu   -0.00805   -0.01858   -0.06705
 81 Cu   -0.02302   -0.01032   -0.07465
 82 Cu    0.00480   -0.00498    0.00606
 83 Cu   -0.00666    0.00131    0.00463
 84 Cu   -0.00724    0.00573    0.00291
 85 Cu   -0.00232    0.00281   -0.00559
 86 Cu   -0.00390    0.01130   -0.00754
 87 Cu   -0.00815   -0.00176    0.00390
 88 Cu   -0.00543   -0.00646   -0.00721
 89 Cu    0.01921    0.00519    0.00765
 90 Cu   -0.00053    0.00313    0.04959
 91 Cu    0.00914    0.00084    0.03891
 92 Cu    0.00570    0.00158    0.03758
 93 Cu   -0.00858   -0.00091    0.04440
 94 Cu   -0.01356   -0.04052   -0.01034
 95 Cu   -0.00192    0.01141   -0.05342
 96 Cu   -0.02369    0.01715   -0.07690
 97 Cu    0.00744    0.00200   -0.00492
 98 Cu   -0.00951   -0.00127   -0.00084
 99 Cu    0.00640   -0.00806   -0.00157
100 Cu    0.00256   -0.00137    0.00271
101 Cu    0.00431   -0.00425    0.00508
102 Cu   -0.00576    0.00546   -0.00262
103 Cu   -0.01045   -0.00548    0.01018
104 Cu    0.00028   -0.00191    0.04996
105 Cu    0.00738    0.00075    0.04321
106 Cu    0.00778   -0.00214   -0.09470
107 Cu    0.00160   -0.00734   -0.08290
108 Cu   -0.00706   -0.00359   -0.00107
109 Cu    0.00035   -0.00203   -0.00409
110 Cu    0.00217   -0.00768   -0.00189
111 Cu    0.00140   -0.00165    0.00109
112 Cu   -0.00275    0.00195    0.04120
113 Cu    0.00124    0.00583    0.05566
114 Cu   -0.00890   -0.01273   -0.06953
115 Cu    0.00528   -0.01025   -0.06298
116 Cu    0.00138    0.00423   -0.02214
117 Cu    0.01275   -0.00273    0.00245
118 Cu   -0.00462    0.01006   -0.00167
119 Cu    0.00193    0.00399    0.01178
120 Cu    0.00316    0.00558    0.01282
121 Cu    0.00339   -0.01439    0.00684
122 H     0.02713   -0.09648    0.00589
123 H    -0.00060    0.01210   -0.03676
124 H    -0.01011   -0.01895    0.01191
125 H    -0.01052   -0.00933   -0.00843
126 H     0.03236    0.01391   -0.00833
127 H     0.01300   -0.00375    0.02160
128 H     0.03147    0.02423    0.01062
129 H     0.02341   -0.00096    0.00918
130 H    -0.02159    0.00704    0.00476
131 H     0.00855   -0.01040    0.01731
132 H    -0.00479    0.00269    0.00656
133 H    -0.04702   -0.00986    0.00523
134 H    -0.02836    0.00018    0.05913
135 H    -0.00428   -0.01150   -0.00569
136 H    -0.01641   -0.01533   -0.02658
137 H    -0.01488   -0.01997   -0.04383
138 H    -0.00765   -0.01348   -0.00231
139 O     0.01240    0.00411    0.04994
140 O    -0.02590    0.01182   -0.00746
141 O     0.00272    0.02492   -0.00205
142 O    -0.01129   -0.02638   -0.01966
143 O    -0.02012   -0.00913   -0.00875
144 O     0.04400   -0.00403   -0.06199
145 O     0.02405   -0.06884   -0.00115
146 O     0.01832    0.03605    0.00930
147 H    -0.00959    0.01119    0.00863
148 H    -0.01130    0.00933    0.01010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143533    1.480606   14.201418    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441864    3.690748   14.180914    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740079    1.478241   14.203545    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012755    3.695581   14.189399    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286041    4.441476   16.349512    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989278    2.194366   16.333031    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700544    4.439839   16.267126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431105    2.196589   16.292531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.717723    5.928754   14.193884    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011066    8.148514   14.189107    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.284867    5.908337   14.210519    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580220    8.153367   14.180090    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575997    6.653234   16.267609    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287026    8.851102   16.287529    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999053    6.650654   16.309740    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298728    1.470783   14.187570    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581023    3.705305   14.189008    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169708    4.445291   16.257060    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589777    2.200935   16.315513    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.152022    5.927722   14.183006    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.437578    8.144878   14.181837    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718551    8.876457   16.271381    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428456    6.665061   16.304610    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144016    8.879696   16.271659    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352475    1.809108   19.724785    ( 0.0000,  0.0000,  0.0000)
  49 H      7.592431    2.683781   18.593506    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136526    2.373402   20.110434    ( 0.0000,  0.0000,  0.0000)
  51 H      3.080256    4.542325   19.681539    ( 0.0000,  0.0000,  0.0000)
  52 H      4.233643    4.505688   18.583397    ( 0.0000,  0.0000,  0.0000)
  53 H      0.882332    4.014426   19.673691    ( 0.0000,  0.0000,  0.0000)
  54 H      1.501054    4.909705   18.528824    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720197    1.436952   20.039795    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647118    3.191439   20.036775    ( 0.0000,  0.0000,  0.0000)
  57 H      0.411796    6.183094   19.666019    ( 0.0000,  0.0000,  0.0000)
  58 H      7.586096    6.669454   18.572442    ( 0.0000,  0.0000,  0.0000)
  59 H      6.781914    6.729075   19.988575    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061648    9.048652   19.667408    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212318    8.906737   18.582975    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807671    8.468921   19.707540    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367770    9.357824   18.543559    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866053    5.950181   20.281895    ( 0.0000,  0.0000,  0.0000)
  65 H      4.846807    7.532139   20.277791    ( 0.0000,  0.0000,  0.0000)
  66 O      7.694183    2.576991   19.592252    ( 0.0000,  0.0000,  0.0000)
  67 O      4.097544    4.444952   19.580554    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349497    0.404355   19.555001    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154023    2.318229   20.428752    ( 0.0000,  0.0000,  0.0000)
  70 O      7.742310    6.736353   19.564227    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077368    8.983436   19.576433    ( 0.0000,  0.0000,  0.0000)
  72 O      1.454371    4.850051   19.541361    ( 0.0000,  0.0000,  0.0000)
  73 O      5.362284    6.745483   20.633232    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854023    1.483168   14.199128    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149253    3.691982   14.185435    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.449030    1.477110   14.204283    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724622    3.692838   14.182308    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997916    4.441338   16.335869    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694959    2.190292   16.328841    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415291    4.441381   16.249974    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.140723    2.199737   16.297508    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.434004    5.931746   14.192383    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725288    8.149001   14.191180    ( 0.0000,  0.0000,  0.0000)
  99 Cu    13.998552    5.908953   14.211984    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291259    8.151552   14.183592    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289290    6.650777   16.280721    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999440    8.844948   16.301706    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711268    6.653977   16.313614    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.008561    1.464257   14.187969    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291151    3.702313   14.181111    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881025    4.446665   16.283936    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.299719    2.196007   16.310325    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.866014    5.923995   14.190089    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150894    8.146415   14.178596    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429268    8.877380   16.273924    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142061    6.671137   16.299354    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855227    8.882862   16.263704    ( 0.0000,  0.0000,  0.0000)
 122 H      8.193594    1.685777   19.677672    ( 0.0000,  0.0000,  0.0000)
 123 H     15.029911    2.661922   18.629739    ( 0.0000,  0.0000,  0.0000)
 124 H     13.620411    2.517744   20.201549    ( 0.0000,  0.0000,  0.0000)
 125 H     10.185603    4.634698   19.898148    ( 0.0000,  0.0000,  0.0000)
 126 H     11.617461    4.496264   18.540001    ( 0.0000,  0.0000,  0.0000)
 127 H      8.643130    3.855693   19.991179    ( 0.0000,  0.0000,  0.0000)
 128 H     12.310190    1.603783   20.117405    ( 0.0000,  0.0000,  0.0000)
 129 H     12.023158    3.592732   19.904600    ( 0.0000,  0.0000,  0.0000)
 130 H      8.618957    5.534767   19.947654    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096260    7.049609   18.555237    ( 0.0000,  0.0000,  0.0000)
 132 H     13.830669    6.716617   20.074296    ( 0.0000,  0.0000,  0.0000)
 133 H     10.752112    8.927211   19.653119    ( 0.0000,  0.0000,  0.0000)
 134 H     11.924161    8.895846   18.580798    ( 0.0000,  0.0000,  0.0000)
 135 H      8.519970    8.268138   19.676943    ( 0.0000,  0.0000,  0.0000)
 136 H      9.070458    9.183433   18.528322    ( 0.0000,  0.0000,  0.0000)
 137 H     12.355091    5.800640   20.031052    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348915    7.516544   20.094204    ( 0.0000,  0.0000,  0.0000)
 139 O     15.230615    2.655286   19.617776    ( 0.0000,  0.0000,  0.0000)
 140 O     11.565535    4.529788   19.547938    ( 0.0000,  0.0000,  0.0000)
 141 O      9.042713    0.226990   19.544146    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638742    2.495848   20.449378    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213247    6.991962   19.562140    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771170    8.890719   19.579520    ( 0.0000,  0.0000,  0.0000)
 145 O      9.169067    4.689045   20.276079    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832312    6.645403   20.440068    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304454    2.926991   17.226340    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006372    2.926893   17.209716    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:02:02  -3.26   +inf  -544.411394    3             
iter:   2  10:02:51  -3.93  -2.88  -544.371774    3             
iter:   3  10:03:41  -4.64  -3.01  -544.342674    3             
iter:   4  10:04:30  -4.84  -3.27  -544.337038    3             
iter:   5  10:05:20  -5.03  -3.48  -544.334437    3             
iter:   6  10:06:09  -5.26  -3.57  -544.333561    3             
iter:   7  10:06:58  -5.87  -3.66  -544.332829    2             
iter:   8  10:07:47  -5.45  -3.83  -544.332906    2             
iter:   9  10:08:37  -6.12  -4.09  -544.333030    2             
iter:  10  10:09:26  -6.12  -4.03  -544.332606    2             
iter:  11  10:10:15  -7.00  -4.32  -544.332601    2             
iter:  12  10:11:05  -6.56  -4.40  -544.332450    2             
iter:  13  10:11:54  -7.10  -4.44  -544.332470    2             
iter:  14  10:12:43  -7.06  -4.66  -544.332529    2             
iter:  15  10:13:33  -7.84  -4.81  -544.332503    2             

Converged after 15 iterations.

Dipole moment: (93.651435, -19.518245, 0.995391) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.963741
Potential:     +915.756818
External:        +0.000000
XC:            -256.497633
Entropy (-ST):   -1.013270
Local:          +21.878688
--------------------------
Free energy:   -544.839138
Extrapolated:  -544.332503

Fermi level: -1.90317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02136    0.38265
  0   593     -1.97412    0.33514
  0   594     -1.88979    0.23330
  0   595     -1.86623    0.20434

  1   592     -2.03144    0.39145
  1   593     -2.02367    0.38471
  1   594     -1.98321    0.34503
  1   595     -1.85537    0.19136


No gap

Forces in eV/Ang:
  0 Cu    0.00176   -0.00664    0.03375
  1 Cu   -0.00797    0.00193    0.05446
  2 Cu   -0.00063   -0.00557    0.03782
  3 Cu    0.00186    0.00246    0.03203
  4 Cu   -0.00558   -0.01799   -0.07232
  5 Cu   -0.00422    0.01879    0.05420
  6 Cu   -0.00325   -0.00809   -0.04513
  7 Cu   -0.01619   -0.00837   -0.06514
  8 Cu    0.01601   -0.01074   -0.01127
  9 Cu   -0.00216   -0.00146   -0.00072
 10 Cu   -0.01201    0.00331   -0.00216
 11 Cu   -0.00397    0.00270   -0.00273
 12 Cu   -0.00376    0.00309   -0.01221
 13 Cu    0.01075    0.00892   -0.00021
 14 Cu   -0.00617    0.00710    0.00978
 15 Cu    0.00580    0.00907    0.00250
 16 Cu   -0.00008    0.00470    0.04965
 17 Cu    0.00876    0.00003    0.03905
 18 Cu    0.00589   -0.00031    0.03524
 19 Cu   -0.00939   -0.00038    0.04021
 20 Cu   -0.01205   -0.03985   -0.00801
 21 Cu   -0.00775    0.01006   -0.04679
 22 Cu   -0.02029    0.01879   -0.05437
 23 Cu    0.03588    0.00080   -0.00029
 24 Cu    0.00358   -0.00809    0.00276
 25 Cu    0.01714    0.00028   -0.00031
 26 Cu   -0.01470   -0.00412   -0.00937
 27 Cu    0.00355    0.00126   -0.01427
 28 Cu   -0.00883    0.01244   -0.00487
 29 Cu   -0.00347   -0.00201    0.00130
 30 Cu    0.00201   -0.00307    0.05070
 31 Cu    0.00784   -0.00030    0.04600
 32 Cu    0.00568    0.00045   -0.09462
 33 Cu    0.00171   -0.01687   -0.08738
 34 Cu   -0.01331   -0.01817   -0.00611
 35 Cu   -0.00221   -0.00836   -0.00504
 36 Cu   -0.00576   -0.00656    0.00904
 37 Cu   -0.02621   -0.00440   -0.02480
 38 Cu   -0.00346    0.00092    0.04087
 39 Cu    0.00204    0.00883    0.05576
 40 Cu   -0.00978   -0.00182   -0.07869
 41 Cu    0.00102   -0.01011   -0.05674
 42 Cu   -0.00080    0.00516   -0.03434
 43 Cu    0.00994    0.00200    0.00347
 44 Cu    0.01072    0.01390    0.00149
 45 Cu   -0.00915    0.00632    0.00510
 46 Cu    0.00648   -0.00210    0.00734
 47 Cu    0.00451   -0.01373    0.01145
 48 H     0.06927   -0.09222    0.02381
 49 H    -0.02609   -0.01537   -0.11590
 50 H     0.02486   -0.00236   -0.00733
 51 H     0.05700   -0.00806    0.00472
 52 H     0.03917    0.00756   -0.14892
 53 H    -0.01323   -0.01016   -0.01971
 54 H    -0.00351   -0.00154   -0.03113
 55 H     0.02723    0.05522    0.01888
 56 H     0.03122   -0.02661    0.01447
 57 H    -0.02319    0.03220    0.00062
 58 H    -0.01119    0.00108   -0.09366
 59 H    -0.02569    0.00914   -0.00404
 60 H     0.11595   -0.00680   -0.01255
 61 H     0.03837   -0.01158   -0.21192
 62 H     0.02230    0.03363   -0.00396
 63 H     0.00130    0.01408   -0.05377
 64 H     0.03647    0.01814    0.01962
 65 H     0.05458   -0.06391    0.03220
 66 O     0.01213   -0.09376    0.13289
 67 O    -0.08852   -0.00342    0.14549
 68 O    -0.02482   -0.04906    0.06869
 69 O    -0.06121   -0.03954   -0.04707
 70 O    -0.00517   -0.02529    0.16200
 71 O    -0.16751    0.01305    0.25004
 72 O     0.03682    0.02403    0.03920
 73 O    -0.09286    0.04944   -0.03897
 74 Cu    0.00371   -0.00470    0.03623
 75 Cu   -0.00782    0.00043    0.05259
 76 Cu   -0.00194   -0.00525    0.04002
 77 Cu    0.00100    0.00220    0.02988
 78 Cu   -0.02020   -0.01785   -0.06637
 79 Cu   -0.00325    0.02065    0.04392
 80 Cu   -0.00436   -0.02060   -0.06484
 81 Cu   -0.01999   -0.00895   -0.06936
 82 Cu    0.01638   -0.01445   -0.00515
 83 Cu   -0.00386    0.00116    0.00155
 84 Cu   -0.01388    0.00606   -0.00398
 85 Cu   -0.00468    0.00360    0.00119
 86 Cu   -0.00305   -0.00248   -0.01100
 87 Cu    0.01786    0.01256    0.00578
 88 Cu    0.00036    0.00276    0.00652
 89 Cu    0.00571    0.00498   -0.00393
 90 Cu   -0.00087    0.00296    0.04979
 91 Cu    0.00887    0.00115    0.03929
 92 Cu    0.00547    0.00134    0.03677
 93 Cu   -0.00877   -0.00071    0.04415
 94 Cu   -0.01066   -0.03904   -0.00458
 95 Cu   -0.00386    0.01381   -0.05314
 96 Cu   -0.02588    0.01875   -0.07448
 97 Cu    0.02158   -0.00228   -0.00198
 98 Cu   -0.00868   -0.00230   -0.00157
 99 Cu    0.01430   -0.00149   -0.00180
100 Cu   -0.01333   -0.00013   -0.00270
101 Cu    0.00516   -0.00017    0.00312
102 Cu   -0.00387    0.01349   -0.01040
103 Cu    0.00056   -0.00697   -0.00342
104 Cu    0.00024   -0.00198    0.05058
105 Cu    0.00727    0.00042    0.04393
106 Cu    0.00999   -0.00208   -0.08644
107 Cu   -0.00266   -0.00707   -0.07755
108 Cu   -0.01208   -0.00432   -0.00183
109 Cu    0.00039   -0.01473   -0.00261
110 Cu   -0.00558   -0.00497   -0.01032
111 Cu   -0.02611    0.00151   -0.00836
112 Cu   -0.00304    0.00169    0.04028
113 Cu    0.00107    0.00616    0.05510
114 Cu   -0.00982   -0.01475   -0.06768
115 Cu    0.00534   -0.00769   -0.06084
116 Cu   -0.00149    0.00399   -0.02153
117 Cu    0.00674    0.00625   -0.00329
118 Cu    0.00348    0.01235    0.00071
119 Cu   -0.00481    0.00407    0.00985
120 Cu    0.01271   -0.00131   -0.00327
121 Cu    0.00845   -0.00891    0.00251
122 H    -0.02867    0.00044    0.01757
123 H     0.01618    0.02246    0.01636
124 H     0.02131   -0.00689    0.02556
125 H    -0.03465    0.00071    0.00164
126 H     0.00066    0.03328   -0.03742
127 H    -0.07177   -0.12988   -0.00943
128 H    -0.00334    0.02727    0.00955
129 H     0.01740   -0.02894    0.03248
130 H     0.02314   -0.02968    0.00274
131 H    -0.01047    0.00350   -0.06811
132 H    -0.04623   -0.00384    0.02924
133 H     0.07306   -0.01293   -0.00045
134 H     0.00975   -0.00269   -0.09059
135 H    -0.02260   -0.06631    0.02027
136 H     0.00842   -0.00393    0.07137
137 H     0.01967    0.03937    0.00692
138 H     0.02075   -0.06658    0.01934
139 O    -0.11318    0.11931   -0.03040
140 O    -0.07999    0.02185    0.01500
141 O     0.05511    0.06818   -0.12737
142 O     0.01961   -0.04634   -0.02843
143 O     0.02048   -0.03086    0.07032
144 O    -0.10716   -0.00254    0.10614
145 O     0.07172    0.13580   -0.03947
146 O     0.00694    0.03853   -0.09133
147 H    -0.00191    0.00027    0.02245
148 H     0.00091   -0.00255    0.02027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143596    1.479582   14.199859    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441656    3.690701   14.180876    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739088    1.478100   14.203313    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012489    3.695089   14.189680    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285746    4.439823   16.348685    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989234    2.195561   16.333315    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699881    4.440776   16.267851    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429609    2.197438   16.291287    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.720117    5.927978   14.193489    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011169    8.147784   14.188722    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.286864    5.907918   14.210623    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579262    8.153078   14.179520    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576310    6.653607   16.267596    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285991    8.852500   16.286571    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000010    6.650631   16.307539    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297612    1.469649   14.186547    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581418    3.703755   14.187744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168030    4.445534   16.256882    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587645    2.200187   16.313102    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.152435    5.927848   14.182760    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438091    8.144630   14.181718    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717445    8.877858   16.271637    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.428781    6.664825   16.302929    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143494    8.879454   16.270517    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353122    1.805143   19.724399    ( 0.0000,  0.0000,  0.0000)
  49 H      7.604200    2.696701   18.594914    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137601    2.375511   20.107221    ( 0.0000,  0.0000,  0.0000)
  51 H      3.078960    4.542192   19.682206    ( 0.0000,  0.0000,  0.0000)
  52 H      4.231259    4.505593   18.581562    ( 0.0000,  0.0000,  0.0000)
  53 H      0.878391    4.014240   19.673100    ( 0.0000,  0.0000,  0.0000)
  54 H      1.495944    4.908275   18.528234    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721518    1.437218   20.038738    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646813    3.190609   20.036656    ( 0.0000,  0.0000,  0.0000)
  57 H      0.410614    6.183609   19.666477    ( 0.0000,  0.0000,  0.0000)
  58 H      7.595141    6.670282   18.576981    ( 0.0000,  0.0000,  0.0000)
  59 H      6.781759    6.731024   19.991420    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062205    9.050144   19.666747    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213968    8.907295   18.581687    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808599    8.468339   19.707901    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368289    9.358548   18.543632    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866341    5.951171   20.281564    ( 0.0000,  0.0000,  0.0000)
  65 H      4.844764    7.532819   20.279022    ( 0.0000,  0.0000,  0.0000)
  66 O      7.696365    2.582161   19.595519    ( 0.0000,  0.0000,  0.0000)
  67 O      4.094976    4.445175   19.581048    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349121    0.403486   19.555710    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155198    2.317349   20.426227    ( 0.0000,  0.0000,  0.0000)
  70 O      7.745076    6.734956   19.571928    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075666    8.983356   19.578424    ( 0.0000,  0.0000,  0.0000)
  72 O      1.453584    4.847113   19.541420    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360613    6.747240   20.632934    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854642    1.481793   14.197766    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149616    3.692367   14.185454    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448461    1.477310   14.203962    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724392    3.692993   14.183246    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998169    4.440004   16.335175    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695557    2.191600   16.329226    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414996    4.442165   16.252254    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138779    2.200452   16.296172    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.435790    5.930856   14.192333    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724871    8.148855   14.190729    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.000058    5.908785   14.211409    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289900    8.151604   14.182739    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289460    6.651373   16.280430    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998743    8.846005   16.300547    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712794    6.654093   16.311478    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007351    1.464146   14.186914    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291224    3.700994   14.180464    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879626    4.446893   16.283208    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297329    2.195486   16.307593    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.866201    5.924498   14.189330    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151765    8.146074   14.178591    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428436    8.878208   16.274440    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143043    6.670402   16.297540    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855086    8.882833   16.262805    ( 0.0000,  0.0000,  0.0000)
 122 H      8.195457    1.693158   19.681137    ( 0.0000,  0.0000,  0.0000)
 123 H     15.029252    2.659098   18.629234    ( 0.0000,  0.0000,  0.0000)
 124 H     13.621771    2.516585   20.201825    ( 0.0000,  0.0000,  0.0000)
 125 H     10.184927    4.638057   19.903057    ( 0.0000,  0.0000,  0.0000)
 126 H     11.604993    4.498791   18.543440    ( 0.0000,  0.0000,  0.0000)
 127 H      8.640075    3.859397   19.997941    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308179    1.604313   20.117862    ( 0.0000,  0.0000,  0.0000)
 129 H     12.020705    3.591024   19.906423    ( 0.0000,  0.0000,  0.0000)
 130 H      8.618133    5.541336   19.949051    ( 0.0000,  0.0000,  0.0000)
 131 H     15.095667    7.051061   18.554268    ( 0.0000,  0.0000,  0.0000)
 132 H     13.831503    6.716722   20.074418    ( 0.0000,  0.0000,  0.0000)
 133 H     10.756889    8.927558   19.652948    ( 0.0000,  0.0000,  0.0000)
 134 H     11.930075    8.895485   18.579973    ( 0.0000,  0.0000,  0.0000)
 135 H      8.526981    8.269251   19.678984    ( 0.0000,  0.0000,  0.0000)
 136 H      9.080016    9.187466   18.531374    ( 0.0000,  0.0000,  0.0000)
 137 H     12.355870    5.802456   20.035559    ( 0.0000,  0.0000,  0.0000)
 138 H     12.350486    7.517176   20.094253    ( 0.0000,  0.0000,  0.0000)
 139 O     15.228062    2.651704   19.616789    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561538    4.529489   19.551977    ( 0.0000,  0.0000,  0.0000)
 141 O      9.048295    0.229260   19.545271    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639487    2.495554   20.449256    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213586    6.992692   19.562323    ( 0.0000,  0.0000,  0.0000)
 144 O     11.774232    8.890560   19.580429    ( 0.0000,  0.0000,  0.0000)
 145 O      9.167936    4.695704   20.277307    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833726    6.646837   20.439472    ( 0.0000,  0.0000,  0.0000)
 147 H      6.305767    2.924543   17.228675    ( 0.0000,  0.0000,  0.0000)
 148 H     14.008308    2.924810   17.211347    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:58  -3.91   +inf  -544.350942    3             
iter:   2  10:15:47  -4.63  -3.23  -544.343818    3             
iter:   3  10:16:36  -5.33  -3.36  -544.337216    3             
iter:   4  10:17:26  -5.50  -3.60  -544.335848    3             
iter:   5  10:18:15  -5.64  -3.81  -544.335517    2             
iter:   6  10:19:04  -5.93  -3.91  -544.335518    3             
iter:   7  10:19:53  -6.44  -3.99  -544.335282    2             
iter:   8  10:20:43  -6.04  -4.17  -544.335149    2             
iter:   9  10:21:32  -6.82  -4.41  -544.335052    2             
iter:  10  10:22:21  -6.55  -4.39  -544.335073    2             
iter:  11  10:23:11  -7.81  -4.64  -544.335058    2             

Converged after 11 iterations.

Dipole moment: (93.877730, -19.721265, 0.993402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.690297
Potential:     +915.526502
External:        +0.000000
XC:            -256.553321
Entropy (-ST):   -1.013438
Local:          +21.888777
--------------------------
Free energy:   -544.841777
Extrapolated:  -544.335058

Fermi level: -1.90409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02202    0.38241
  0   593     -1.97513    0.33525
  0   594     -1.89080    0.23342
  0   595     -1.86693    0.20408

  1   592     -2.03227    0.39138
  1   593     -2.02433    0.38448
  1   594     -1.98440    0.34532
  1   595     -1.85627    0.19134


No gap

Forces in eV/Ang:
  0 Cu    0.00224   -0.00676    0.03336
  1 Cu   -0.00787    0.00215    0.05364
  2 Cu   -0.00011   -0.00570    0.03800
  3 Cu    0.00264    0.00288    0.03226
  4 Cu   -0.00622   -0.01713   -0.07382
  5 Cu   -0.00365    0.01757    0.05062
  6 Cu   -0.00483   -0.00772   -0.04929
  7 Cu   -0.01887   -0.00915   -0.06904
  8 Cu    0.01311   -0.00850   -0.00609
  9 Cu   -0.00191    0.00176   -0.00081
 10 Cu   -0.00754    0.00304   -0.00079
 11 Cu   -0.00288    0.00404   -0.00447
 12 Cu   -0.00350    0.00524   -0.00855
 13 Cu    0.00266    0.00616   -0.00342
 14 Cu   -0.00673    0.00356    0.00551
 15 Cu    0.00766    0.00761    0.00523
 16 Cu   -0.00001    0.00460    0.04854
 17 Cu    0.00898   -0.00036    0.03814
 18 Cu    0.00614   -0.00027    0.03490
 19 Cu   -0.00950   -0.00062    0.03950
 20 Cu   -0.01296   -0.04144   -0.01179
 21 Cu   -0.00653    0.00916   -0.04857
 22 Cu   -0.01953    0.01815   -0.05856
 23 Cu    0.02284    0.00262   -0.00125
 24 Cu   -0.00171   -0.00543    0.00495
 25 Cu    0.01124   -0.00392   -0.00198
 26 Cu   -0.00681   -0.00355   -0.00449
 27 Cu    0.00480    0.00066   -0.00800
 28 Cu   -0.00927    0.00433   -0.00668
 29 Cu   -0.00883   -0.00022    0.00487
 30 Cu    0.00183   -0.00295    0.04926
 31 Cu    0.00793    0.00004    0.04463
 32 Cu    0.00589    0.00011   -0.10004
 33 Cu    0.00304   -0.01590   -0.09083
 34 Cu   -0.01061   -0.01299   -0.00354
 35 Cu   -0.00220   -0.00252   -0.00128
 36 Cu    0.00083   -0.00603    0.00643
 37 Cu   -0.01444   -0.00026   -0.01448
 38 Cu   -0.00287    0.00108    0.04122
 39 Cu    0.00265    0.00848    0.05577
 40 Cu   -0.00916   -0.00205   -0.07891
 41 Cu   -0.00019   -0.01120   -0.05883
 42 Cu   -0.00022    0.00542   -0.03420
 43 Cu    0.01251    0.00108    0.00230
 44 Cu    0.00785    0.01040    0.00032
 45 Cu   -0.00492    0.00041    0.00507
 46 Cu    0.00630   -0.00014    0.00973
 47 Cu    0.00459   -0.01171    0.01343
 48 H     0.03039   -0.03851    0.01499
 49 H    -0.01820   -0.03007   -0.05530
 50 H     0.01530   -0.00916   -0.00849
 51 H     0.01630   -0.00879    0.00445
 52 H     0.02288    0.00296   -0.06846
 53 H    -0.01568   -0.03049   -0.00940
 54 H     0.00279   -0.00236   -0.01131
 55 H     0.01441    0.02368    0.00604
 56 H     0.02709   -0.02611    0.01264
 57 H    -0.01009    0.02019   -0.00268
 58 H    -0.00610    0.00796   -0.01689
 59 H    -0.01365    0.00445   -0.00748
 60 H     0.04406   -0.00513   -0.00521
 61 H     0.01462   -0.00425   -0.08372
 62 H     0.00291    0.00523   -0.00334
 63 H    -0.00189    0.00633   -0.02650
 64 H     0.02594    0.01104    0.01280
 65 H     0.02842   -0.02964    0.01423
 66 O    -0.05249   -0.05271    0.04831
 67 O    -0.01116   -0.00515    0.05982
 68 O    -0.00763   -0.00280    0.03399
 69 O    -0.03738    0.01146   -0.00978
 70 O    -0.05310    0.01678    0.05044
 71 O    -0.05863    0.00026    0.09151
 72 O     0.02509    0.05200    0.01382
 73 O    -0.04148    0.01542   -0.01426
 74 Cu    0.00309   -0.00467    0.03607
 75 Cu   -0.00860    0.00070    0.05279
 76 Cu   -0.00192   -0.00510    0.03901
 77 Cu    0.00068    0.00255    0.02974
 78 Cu   -0.01954   -0.01663   -0.06681
 79 Cu   -0.00170    0.01963    0.04006
 80 Cu   -0.00643   -0.01901   -0.06638
 81 Cu   -0.02203   -0.00952   -0.07273
 82 Cu    0.01166   -0.00987   -0.00020
 83 Cu   -0.00472    0.00185    0.00251
 84 Cu   -0.01044    0.00597   -0.00056
 85 Cu   -0.00447    0.00354   -0.00348
 86 Cu   -0.00308    0.00387   -0.00789
 87 Cu    0.00557    0.00562    0.00318
 88 Cu   -0.00223   -0.00058   -0.00098
 89 Cu    0.01260    0.00480   -0.00020
 90 Cu   -0.00107    0.00309    0.05022
 91 Cu    0.00916    0.00067    0.03993
 92 Cu    0.00473    0.00134    0.03697
 93 Cu   -0.00938   -0.00106    0.04447
 94 Cu   -0.01196   -0.04019   -0.00757
 95 Cu   -0.00317    0.01253   -0.05400
 96 Cu   -0.02447    0.01820   -0.07588
 97 Cu    0.01395   -0.00017   -0.00386
 98 Cu   -0.00979   -0.00188   -0.00124
 99 Cu    0.01090   -0.00451   -0.00209
100 Cu   -0.00427   -0.00151   -0.00041
101 Cu    0.00552   -0.00157    0.00405
102 Cu   -0.00383    0.00825   -0.00801
103 Cu   -0.00514   -0.00549    0.00308
104 Cu   -0.00020   -0.00206    0.05076
105 Cu    0.00743    0.00087    0.04411
106 Cu    0.00944   -0.00244   -0.09074
107 Cu    0.00015   -0.00680   -0.08174
108 Cu   -0.01000   -0.00462   -0.00234
109 Cu    0.00125   -0.00720   -0.00460
110 Cu    0.00029   -0.00567   -0.00820
111 Cu   -0.01060   -0.00009   -0.00380
112 Cu   -0.00294    0.00162    0.03954
113 Cu    0.00069    0.00578    0.05457
114 Cu   -0.00852   -0.01393   -0.06983
115 Cu    0.00508   -0.00922   -0.06247
116 Cu    0.00012    0.00395   -0.02276
117 Cu    0.01060    0.00214   -0.00047
118 Cu   -0.00020    0.01064   -0.00047
119 Cu   -0.00176    0.00266    0.01144
120 Cu    0.00956    0.00252    0.00295
121 Cu    0.00908   -0.01158    0.00364
122 H    -0.00311   -0.04396    0.01333
123 H     0.00832    0.01610   -0.00946
124 H     0.00661   -0.01268    0.01949
125 H    -0.02503   -0.00260   -0.00040
126 H     0.00792    0.02526   -0.02311
127 H    -0.03239   -0.06530    0.01083
128 H     0.01170    0.02651    0.00989
129 H     0.01994   -0.01513    0.02153
130 H     0.00141   -0.01105    0.00463
131 H    -0.00112   -0.00225   -0.02774
132 H    -0.02705   -0.00089    0.01836
133 H     0.02038   -0.01120    0.00163
134 H    -0.00448   -0.00149   -0.01876
135 H    -0.01149   -0.03931    0.00988
136 H     0.00077   -0.00729    0.02568
137 H     0.00443    0.01133   -0.01496
138 H     0.00937   -0.04230    0.00911
139 O    -0.04154    0.06311    0.01053
140 O    -0.02922    0.01512    0.01243
141 O     0.00987    0.05464   -0.06287
142 O     0.01063   -0.03540   -0.02526
143 O     0.00138   -0.01949    0.02730
144 O    -0.03526   -0.00364    0.01746
145 O     0.04242    0.03534   -0.04072
146 O     0.01429    0.04155   -0.04039
147 H    -0.00475    0.00471    0.01777
148 H    -0.00495    0.00334    0.01605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144710    1.479716   14.200918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441617    3.691156   14.180771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739361    1.478819   14.203466    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012581    3.695976   14.188720    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285551    4.441999   16.348134    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989435    2.195230   16.332686    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699830    4.440270   16.267471    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431996    2.197571   16.293199    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.720235    5.929081   14.193778    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010786    8.147776   14.189592    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.286526    5.907677   14.210113    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579843    8.152830   14.179558    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576589    6.653310   16.266045    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285941    8.851398   16.286582    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998261    6.650625   16.310535    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297482    1.469428   14.186748    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580853    3.705032   14.188472    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169722    4.444669   16.257493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588674    2.200662   16.313424    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.154085    5.927831   14.183521    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438413    8.145918   14.182031    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718035    8.876770   16.272085    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429382    6.665142   16.305852    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144638    8.878505   16.273518    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352900    1.806741   19.726308    ( 0.0000,  0.0000,  0.0000)
  49 H      7.581128    2.677044   18.591189    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137258    2.371810   20.110164    ( 0.0000,  0.0000,  0.0000)
  51 H      3.081826    4.542142   19.682205    ( 0.0000,  0.0000,  0.0000)
  52 H      4.233370    4.506099   18.582105    ( 0.0000,  0.0000,  0.0000)
  53 H      0.878280    4.012863   19.673134    ( 0.0000,  0.0000,  0.0000)
  54 H      1.497708    4.909472   18.527722    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718309    1.435478   20.039368    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646938    3.189071   20.037762    ( 0.0000,  0.0000,  0.0000)
  57 H      0.408404    6.185315   19.665576    ( 0.0000,  0.0000,  0.0000)
  58 H      7.583514    6.682539   18.570911    ( 0.0000,  0.0000,  0.0000)
  59 H      6.781602    6.735638   19.987899    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062640    9.047134   19.667107    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212730    8.905125   18.578076    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807178    8.469630   19.707312    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367049    9.357921   18.543336    ( 0.0000,  0.0000,  0.0000)
  64 H      4.868718    5.949337   20.282549    ( 0.0000,  0.0000,  0.0000)
  65 H      4.846453    7.531080   20.278563    ( 0.0000,  0.0000,  0.0000)
  66 O      7.684862    2.572871   19.594091    ( 0.0000,  0.0000,  0.0000)
  67 O      4.094775    4.445911   19.580342    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347835    0.404171   19.556002    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152520    2.319867   20.431929    ( 0.0000,  0.0000,  0.0000)
  70 O      7.736783    6.745637   19.568989    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075169    8.981846   19.582053    ( 0.0000,  0.0000,  0.0000)
  72 O      1.450785    4.852451   19.542948    ( 0.0000,  0.0000,  0.0000)
  73 O      5.361554    6.745312   20.634098    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854970    1.482241   14.198876    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148695    3.692248   14.185270    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448041    1.477995   14.204140    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724382    3.693209   14.181690    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997844    4.441748   16.335180    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695618    2.191147   16.329432    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415309    4.441339   16.249374    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142518    2.200315   16.297485    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.435708    5.931884   14.191710    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724167    8.148651   14.191036    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.000317    5.908317   14.211846    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291136    8.151181   14.183812    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290062    6.650519   16.281301    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999090    8.845739   16.300467    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711163    6.653232   16.314176    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007399    1.463661   14.187515    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291518    3.701593   14.180512    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881002    4.445918   16.282014    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.299350    2.195778   16.309740    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.867924    5.924208   14.189947    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150864    8.147630   14.178401    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429310    8.878091   16.275175    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143554    6.671643   16.299428    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856244    8.881556   16.264253    ( 0.0000,  0.0000,  0.0000)
 122 H      8.189170    1.682145   19.679104    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030798    2.662259   18.630090    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622758    2.516043   20.202094    ( 0.0000,  0.0000,  0.0000)
 125 H     10.191912    4.631970   19.890222    ( 0.0000,  0.0000,  0.0000)
 126 H     11.620128    4.496936   18.541370    ( 0.0000,  0.0000,  0.0000)
 127 H      8.638658    3.852125   19.985803    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309298    1.601835   20.115861    ( 0.0000,  0.0000,  0.0000)
 129 H     12.026040    3.587710   19.907335    ( 0.0000,  0.0000,  0.0000)
 130 H      8.621502    5.536645   19.941653    ( 0.0000,  0.0000,  0.0000)
 131 H     15.095169    7.050109   18.554762    ( 0.0000,  0.0000,  0.0000)
 132 H     13.828615    6.717982   20.075044    ( 0.0000,  0.0000,  0.0000)
 133 H     10.755006    8.928624   19.653643    ( 0.0000,  0.0000,  0.0000)
 134 H     11.922868    8.896061   18.579501    ( 0.0000,  0.0000,  0.0000)
 135 H      8.521296    8.273802   19.676975    ( 0.0000,  0.0000,  0.0000)
 136 H      9.072325    9.189924   18.530581    ( 0.0000,  0.0000,  0.0000)
 137 H     12.355546    5.802671   20.029107    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348140    7.514714   20.094019    ( 0.0000,  0.0000,  0.0000)
 139 O     15.228175    2.656858   19.617432    ( 0.0000,  0.0000,  0.0000)
 140 O     11.563800    4.527947   19.546710    ( 0.0000,  0.0000,  0.0000)
 141 O      9.043718    0.236131   19.538495    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638925    2.496589   20.448369    ( 0.0000,  0.0000,  0.0000)
 143 O     15.212675    6.990191   19.562213    ( 0.0000,  0.0000,  0.0000)
 144 O     11.766150    8.891020   19.581498    ( 0.0000,  0.0000,  0.0000)
 145 O      9.174094    4.690057   20.268237    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834295    6.645947   20.436982    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304213    2.927785   17.227756    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006049    2.927399   17.211700    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:24:36  -3.65   +inf  -544.346128    3             
iter:   2  10:25:25  -4.82  -3.28  -544.341012    3             
iter:   3  10:26:15  -5.33  -3.37  -544.339726    2             
iter:   4  10:27:04  -4.82  -3.41  -544.335772    3             
iter:   5  10:27:54  -5.39  -3.61  -544.334283    3             
iter:   6  10:28:43  -5.44  -3.74  -544.333348    3             
iter:   7  10:29:32  -5.95  -3.91  -544.333372    2             
iter:   8  10:30:22  -5.99  -4.03  -544.333265    2             
iter:   9  10:31:11  -6.51  -4.25  -544.333129    2             
iter:  10  10:32:01  -7.06  -4.38  -544.333146    2             
iter:  11  10:32:50  -6.83  -4.40  -544.333072    2             
iter:  12  10:33:39  -7.19  -4.51  -544.333062    2             
iter:  13  10:34:29  -7.94  -4.67  -544.333064    2             

Converged after 13 iterations.

Dipole moment: (93.697770, -19.334430, 0.985722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.093628
Potential:     +915.796817
External:        +0.000000
XC:            -256.397331
Entropy (-ST):   -1.013289
Local:          +21.867723
--------------------------
Free energy:   -544.839709
Extrapolated:  -544.333064

Fermi level: -1.90722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02572    0.38292
  0   593     -1.97875    0.33578
  0   594     -1.89356    0.23296
  0   595     -1.86977    0.20373

  1   592     -2.03570    0.39163
  1   593     -2.02783    0.38480
  1   594     -1.98730    0.34507
  1   595     -1.85944    0.19139


No gap

Forces in eV/Ang:
  0 Cu    0.00163   -0.00717    0.03336
  1 Cu   -0.00823    0.00223    0.05400
  2 Cu   -0.00006   -0.00601    0.03719
  3 Cu    0.00214    0.00294    0.03154
  4 Cu   -0.00650   -0.01714   -0.07490
  5 Cu   -0.00357    0.01814    0.05098
  6 Cu   -0.00320   -0.00858   -0.04780
  7 Cu   -0.01820   -0.01009   -0.06744
  8 Cu    0.00589   -0.00777   -0.00218
  9 Cu   -0.00055   -0.00199    0.00091
 10 Cu   -0.00768    0.00088    0.00084
 11 Cu   -0.00350   -0.00123    0.00201
 12 Cu   -0.00465   -0.00068   -0.01029
 13 Cu    0.01114    0.00776    0.00219
 14 Cu   -0.00039    0.00588    0.00680
 15 Cu   -0.00062    0.00270   -0.00248
 16 Cu   -0.00023    0.00496    0.04932
 17 Cu    0.00905   -0.00031    0.03860
 18 Cu    0.00565    0.00011    0.03492
 19 Cu   -0.00991   -0.00075    0.04016
 20 Cu   -0.01344   -0.04036   -0.00976
 21 Cu   -0.00749    0.01066   -0.05057
 22 Cu   -0.01782    0.01905   -0.05643
 23 Cu    0.02364   -0.00024    0.00156
 24 Cu    0.00381   -0.00554    0.00027
 25 Cu    0.01262    0.00437    0.00216
 26 Cu   -0.01194   -0.00152   -0.00651
 27 Cu    0.00031    0.00128   -0.00556
 28 Cu   -0.00372    0.01001   -0.00111
 29 Cu    0.00382   -0.00125   -0.00088
 30 Cu    0.00181   -0.00329    0.05024
 31 Cu    0.00807   -0.00003    0.04552
 32 Cu    0.00635    0.00067   -0.09674
 33 Cu    0.00254   -0.01656   -0.08860
 34 Cu   -0.00697   -0.01052   -0.00264
 35 Cu   -0.00078   -0.01105   -0.00449
 36 Cu   -0.00732   -0.00415    0.00542
 37 Cu   -0.02425   -0.00363   -0.01819
 38 Cu   -0.00303    0.00128    0.04064
 39 Cu    0.00236    0.00837    0.05558
 40 Cu   -0.00917   -0.00266   -0.07652
 41 Cu    0.00023   -0.01087   -0.05808
 42 Cu    0.00063    0.00624   -0.03443
 43 Cu    0.00536    0.00293    0.00265
 44 Cu    0.00627    0.00549    0.00312
 45 Cu   -0.00363    0.00839    0.01368
 46 Cu    0.00460   -0.00294    0.00132
 47 Cu    0.00182   -0.00510    0.00118
 48 H    -0.01418    0.04085    0.00342
 49 H    -0.01513   -0.02489    0.01511
 50 H    -0.03202    0.01373    0.02185
 51 H    -0.06311    0.01002    0.00549
 52 H     0.01683    0.00805   -0.08866
 53 H     0.04444    0.08436   -0.02036
 54 H    -0.00080    0.00297    0.06432
 55 H     0.04339    0.12575    0.07143
 56 H     0.02285   -0.00371    0.01360
 57 H     0.07635   -0.09851    0.01628
 58 H     0.01196    0.01481    0.10084
 59 H    -0.18042    0.00076    0.07519
 60 H     0.00644    0.00348    0.01647
 61 H    -0.00851    0.01527    0.14750
 62 H    -0.00807   -0.01290    0.00831
 63 H     0.00117    0.01296   -0.01217
 64 H     0.00671   -0.00340    0.00784
 65 H     0.02746   -0.05162    0.02889
 66 O     0.10989   -0.06286   -0.00426
 67 O     0.06338   -0.01298    0.07499
 68 O    -0.01028    0.00848    0.01226
 69 O    -0.02633   -0.18671   -0.12961
 70 O     0.21432   -0.04375   -0.15258
 71 O     0.01766   -0.00460   -0.18078
 72 O    -0.01569   -0.09735   -0.05705
 73 O    -0.07237    0.05851   -0.01040
 74 Cu    0.00338   -0.00483    0.03550
 75 Cu   -0.00847    0.00074    0.05151
 76 Cu   -0.00150   -0.00546    0.03927
 77 Cu    0.00131    0.00246    0.02925
 78 Cu   -0.02113   -0.01704   -0.06835
 79 Cu   -0.00233    0.02090    0.04023
 80 Cu   -0.00471   -0.02073   -0.06603
 81 Cu   -0.02167   -0.00967   -0.06984
 82 Cu    0.00650   -0.00868   -0.00201
 83 Cu   -0.00027    0.00134   -0.00109
 84 Cu   -0.00495    0.00273   -0.00459
 85 Cu   -0.00120    0.00083    0.00343
 86 Cu    0.00039   -0.00995   -0.01233
 87 Cu    0.02150    0.01235   -0.00093
 88 Cu   -0.00011    0.00533   -0.00270
 89 Cu   -0.00823    0.00186   -0.00913
 90 Cu   -0.00110    0.00325    0.04878
 91 Cu    0.00922    0.00057    0.03882
 92 Cu    0.00523    0.00170    0.03583
 93 Cu   -0.00931   -0.00108    0.04351
 94 Cu   -0.01118   -0.03948   -0.00313
 95 Cu   -0.00266    0.01462   -0.05521
 96 Cu   -0.02315    0.01978   -0.07339
 97 Cu    0.01578   -0.00189   -0.00041
 98 Cu   -0.00193   -0.00155   -0.00233
 99 Cu    0.01027    0.00350   -0.00143
100 Cu   -0.01131    0.00129   -0.00182
101 Cu    0.00369    0.00172   -0.00437
102 Cu    0.00029    0.00792   -0.01120
103 Cu    0.00619   -0.00226   -0.01176
104 Cu   -0.00031   -0.00218    0.04966
105 Cu    0.00742    0.00094    0.04280
106 Cu    0.00954   -0.00265   -0.08532
107 Cu   -0.00205   -0.00742   -0.07916
108 Cu   -0.00493   -0.00088    0.00010
109 Cu   -0.00014   -0.01466    0.00181
110 Cu   -0.00762   -0.00093   -0.01037
111 Cu   -0.02476    0.00245   -0.01087
112 Cu   -0.00271    0.00206    0.03998
113 Cu    0.00124    0.00581    0.05435
114 Cu   -0.00882   -0.01519   -0.06931
115 Cu    0.00445   -0.00795   -0.06272
116 Cu   -0.00004    0.00397   -0.02392
117 Cu    0.00317    0.00596   -0.00441
118 Cu    0.00658    0.00333   -0.00052
119 Cu   -0.00150    0.00271    0.00212
120 Cu    0.00702   -0.00719   -0.00830
121 Cu   -0.00285   -0.00117   -0.01196
122 H    -0.04474    0.03535    0.01279
123 H     0.00199    0.02361   -0.03279
124 H    -0.01771    0.00589    0.02684
125 H    -0.01926    0.00304   -0.01116
126 H     0.00493    0.02148   -0.11534
127 H     0.06016    0.06512    0.05212
128 H     0.01918    0.11606    0.04128
129 H    -0.00177    0.00216    0.00736
130 H     0.06837   -0.08899    0.03593
131 H    -0.00341   -0.00200   -0.03639
132 H     0.06419   -0.00514   -0.02006
133 H    -0.17845    0.00292    0.01411
134 H    -0.01855   -0.00184    0.02982
135 H     0.02196    0.03238   -0.00359
136 H     0.01393    0.00879   -0.19153
137 H     0.01819    0.00762    0.00264
138 H     0.01496   -0.03274    0.01501
139 O     0.00306   -0.03885    0.04225
140 O    -0.02679   -0.01632    0.12995
141 O    -0.01801   -0.09445    0.19642
142 O     0.02391   -0.14281   -0.06301
143 O    -0.08374    0.13492    0.02415
144 O     0.22511   -0.01301   -0.03537
145 O    -0.16917   -0.02453   -0.11290
146 O    -0.12863    0.01980   -0.00439
147 H     0.00145   -0.00045    0.01437
148 H     0.00372   -0.00192    0.01056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144039    1.479635   14.200280    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441641    3.690882   14.180834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739196    1.478386   14.203374    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012526    3.695442   14.189298    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285668    4.440689   16.348466    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989314    2.195429   16.333064    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699861    4.440575   16.267700    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430558    2.197491   16.292047    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.720164    5.928417   14.193604    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011017    8.147781   14.189068    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.286730    5.907822   14.210420    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579493    8.152979   14.179535    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576421    6.653489   16.266979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285971    8.852062   16.286575    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999314    6.650629   16.308730    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297560    1.469561   14.186627    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581193    3.704263   14.188034    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168703    4.445190   16.257125    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588054    2.200376   16.313230    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.153091    5.927841   14.183063    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438219    8.145142   14.181843    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717680    8.877425   16.271815    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429020    6.664951   16.304091    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143949    8.879077   16.271711    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353033    1.805779   19.725158    ( 0.0000,  0.0000,  0.0000)
  49 H      7.595024    2.688883   18.593432    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137465    2.374039   20.108392    ( 0.0000,  0.0000,  0.0000)
  51 H      3.080100    4.542172   19.682205    ( 0.0000,  0.0000,  0.0000)
  52 H      4.232098    4.505794   18.581778    ( 0.0000,  0.0000,  0.0000)
  53 H      0.878347    4.013692   19.673113    ( 0.0000,  0.0000,  0.0000)
  54 H      1.496646    4.908751   18.528031    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720242    1.436526   20.038989    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646863    3.189997   20.037096    ( 0.0000,  0.0000,  0.0000)
  57 H      0.409735    6.184287   19.666119    ( 0.0000,  0.0000,  0.0000)
  58 H      7.590516    6.675157   18.574566    ( 0.0000,  0.0000,  0.0000)
  59 H      6.781697    6.732859   19.990020    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062378    9.048947   19.666891    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213476    8.906432   18.580251    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808034    8.468852   19.707667    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367796    9.358299   18.543514    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867287    5.950442   20.281956    ( 0.0000,  0.0000,  0.0000)
  65 H      4.845436    7.532127   20.278840    ( 0.0000,  0.0000,  0.0000)
  66 O      7.691790    2.578466   19.594951    ( 0.0000,  0.0000,  0.0000)
  67 O      4.094896    4.445468   19.580768    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348609    0.403758   19.555826    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154133    2.318351   20.428495    ( 0.0000,  0.0000,  0.0000)
  70 O      7.741778    6.739204   19.570759    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075468    8.982756   19.579867    ( 0.0000,  0.0000,  0.0000)
  72 O      1.452470    4.849236   19.542028    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360988    6.746473   20.633397    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854772    1.481971   14.198208    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149250    3.692320   14.185381    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.448294    1.477583   14.204033    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724388    3.693079   14.182627    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998040    4.440698   16.335177    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695581    2.191420   16.329308    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415120    4.441836   16.251108    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.140266    2.200398   16.296694    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.435757    5.931265   14.192085    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724591    8.148774   14.190851    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.000161    5.908599   14.211583    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290392    8.151436   14.183166    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289699    6.651033   16.280777    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998881    8.845899   16.300515    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712145    6.653750   16.312551    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007370    1.463953   14.187153    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291341    3.701232   14.180483    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880173    4.446505   16.282734    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298133    2.195603   16.308447    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.866886    5.924383   14.189575    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151406    8.146693   14.178515    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428783    8.878161   16.274732    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143246    6.670896   16.298291    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855546    8.882326   16.263381    ( 0.0000,  0.0000,  0.0000)
 122 H      8.192957    1.688778   19.680329    ( 0.0000,  0.0000,  0.0000)
 123 H     15.029867    2.660355   18.629574    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622164    2.516369   20.201932    ( 0.0000,  0.0000,  0.0000)
 125 H     10.187705    4.635636   19.897952    ( 0.0000,  0.0000,  0.0000)
 126 H     11.611012    4.498053   18.542617    ( 0.0000,  0.0000,  0.0000)
 127 H      8.639511    3.856505   19.993113    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308624    1.603327   20.117066    ( 0.0000,  0.0000,  0.0000)
 129 H     12.022827    3.589706   19.906786    ( 0.0000,  0.0000,  0.0000)
 130 H      8.619473    5.539470   19.946108    ( 0.0000,  0.0000,  0.0000)
 131 H     15.095469    7.050682   18.554464    ( 0.0000,  0.0000,  0.0000)
 132 H     13.830355    6.717223   20.074667    ( 0.0000,  0.0000,  0.0000)
 133 H     10.756140    8.927982   19.653224    ( 0.0000,  0.0000,  0.0000)
 134 H     11.927208    8.895714   18.579785    ( 0.0000,  0.0000,  0.0000)
 135 H      8.524720    8.271061   19.678185    ( 0.0000,  0.0000,  0.0000)
 136 H      9.076958    9.188444   18.531058    ( 0.0000,  0.0000,  0.0000)
 137 H     12.355741    5.802542   20.032993    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349553    7.516197   20.094160    ( 0.0000,  0.0000,  0.0000)
 139 O     15.228107    2.653754   19.617044    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562437    4.528876   19.549883    ( 0.0000,  0.0000,  0.0000)
 141 O      9.046475    0.231993   19.542576    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639263    2.495965   20.448903    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213224    6.991697   19.562279    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771017    8.890743   19.580854    ( 0.0000,  0.0000,  0.0000)
 145 O      9.170386    4.693458   20.273700    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833952    6.646483   20.438482    ( 0.0000,  0.0000,  0.0000)
 147 H      6.305149    2.925832   17.228310    ( 0.0000,  0.0000,  0.0000)
 148 H     14.007410    2.925840   17.211487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:54  -4.10   +inf  -544.342668    2             
iter:   2  10:36:43  -5.21  -3.48  -544.340002    2             
iter:   3  10:37:32  -5.78  -3.58  -544.339133    2             
iter:   4  10:38:22  -5.15  -3.65  -544.337328    2             
iter:   5  10:39:11  -5.84  -3.83  -544.336818    3             
iter:   6  10:40:00  -5.82  -3.96  -544.336641    2             
iter:   7  10:40:49  -6.21  -4.12  -544.336768    2             
iter:   8  10:41:39  -6.52  -4.23  -544.336656    2             
iter:   9  10:42:28  -6.95  -4.42  -544.336563    2             
iter:  10  10:43:17  -7.26  -4.56  -544.336571    2             
iter:  11  10:44:07  -7.51  -4.57  -544.336534    2             

Converged after 11 iterations.

Dipole moment: (93.805378, -19.570298, 0.989252) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.848145
Potential:     +915.616060
External:        +0.000000
XC:            -256.496006
Entropy (-ST):   -1.013322
Local:          +21.898218
--------------------------
Free energy:   -544.843195
Extrapolated:  -544.336534

Fermi level: -1.90543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02357    0.38260
  0   593     -1.97671    0.33551
  0   594     -1.89191    0.23313
  0   595     -1.86812    0.20389

  1   592     -2.03376    0.39150
  1   593     -2.02582    0.38461
  1   594     -1.98564    0.34522
  1   595     -1.85760    0.19133


No gap

Forces in eV/Ang:
  0 Cu    0.00163   -0.00671    0.03462
  1 Cu   -0.00844    0.00199    0.05527
  2 Cu   -0.00019   -0.00551    0.03808
  3 Cu    0.00210    0.00280    0.03275
  4 Cu   -0.00639   -0.01714   -0.07328
  5 Cu   -0.00329    0.01790    0.05154
  6 Cu   -0.00452   -0.00837   -0.04777
  7 Cu   -0.01863   -0.00955   -0.06733
  8 Cu    0.01057   -0.00825   -0.00548
  9 Cu   -0.00123    0.00064   -0.00138
 10 Cu   -0.00756    0.00213   -0.00171
 11 Cu   -0.00347    0.00252   -0.00376
 12 Cu   -0.00136    0.00449   -0.00454
 13 Cu    0.00487    0.00464    0.00225
 14 Cu   -0.00395    0.00392    0.00912
 15 Cu    0.00621    0.00518    0.00655
 16 Cu   -0.00008    0.00457    0.05038
 17 Cu    0.00931   -0.00028    0.03969
 18 Cu    0.00546   -0.00034    0.03622
 19 Cu   -0.01005   -0.00044    0.04133
 20 Cu   -0.01347   -0.04079   -0.00962
 21 Cu   -0.00735    0.00983   -0.04803
 22 Cu   -0.01896    0.01851   -0.05695
 23 Cu    0.02340    0.00179   -0.00139
 24 Cu    0.00060   -0.00570    0.00253
 25 Cu    0.01136   -0.00039   -0.00137
 26 Cu   -0.00844   -0.00233   -0.00579
 27 Cu    0.00267   -0.00125   -0.00488
 28 Cu   -0.00990    0.00636   -0.00109
 29 Cu   -0.00344    0.00081    0.00727
 30 Cu    0.00159   -0.00292    0.05131
 31 Cu    0.00824   -0.00002    0.04650
 32 Cu    0.00597    0.00022   -0.09758
 33 Cu    0.00339   -0.01630   -0.08950
 34 Cu   -0.00936   -0.01283   -0.00418
 35 Cu   -0.00159   -0.00588   -0.00298
 36 Cu   -0.00197   -0.00647    0.00529
 37 Cu   -0.01871   -0.00002   -0.01410
 38 Cu   -0.00316    0.00088    0.04148
 39 Cu    0.00232    0.00856    0.05682
 40 Cu   -0.00861   -0.00206   -0.07730
 41 Cu    0.00006   -0.01113   -0.05726
 42 Cu    0.00070    0.00571   -0.03316
 43 Cu    0.01019    0.00177    0.00218
 44 Cu    0.00769    0.00827    0.00032
 45 Cu   -0.00318    0.00392    0.00949
 46 Cu    0.00751   -0.00019    0.00889
 47 Cu    0.00509   -0.00863    0.01110
 48 H     0.01221   -0.00725    0.00981
 49 H    -0.00799   -0.02152   -0.02750
 50 H    -0.00147    0.00203    0.00202
 51 H    -0.01505   -0.00020    0.00411
 52 H     0.01939    0.00534   -0.07706
 53 H     0.00870    0.01683   -0.01278
 54 H     0.00234    0.00100    0.01927
 55 H     0.02589    0.06590    0.03331
 56 H     0.02720   -0.01923    0.01419
 57 H     0.02532   -0.02850    0.00567
 58 H     0.00329    0.00424    0.03074
 59 H    -0.07739    0.00220    0.02456
 60 H     0.03073   -0.00126    0.00506
 61 H     0.00572    0.00374    0.01022
 62 H    -0.00075   -0.00236    0.00183
 63 H    -0.00049    0.00851   -0.02119
 64 H     0.01631    0.00657    0.01014
 65 H     0.02712   -0.03762    0.01983
 66 O     0.00128   -0.06223    0.03629
 67 O     0.01246   -0.00753    0.07066
 68 O    -0.00962   -0.00046    0.02732
 69 O    -0.03749   -0.06277   -0.05383
 70 O     0.04484    0.00780   -0.02479
 71 O    -0.03382   -0.00322   -0.00087
 72 O     0.00748   -0.00030   -0.00937
 73 O    -0.05302    0.03194   -0.01431
 74 Cu    0.00354   -0.00448    0.03643
 75 Cu   -0.00844    0.00059    0.05249
 76 Cu   -0.00122   -0.00511    0.04037
 77 Cu    0.00147    0.00248    0.03037
 78 Cu   -0.02038   -0.01712   -0.06688
 79 Cu   -0.00203    0.02016    0.04127
 80 Cu   -0.00589   -0.01994   -0.06599
 81 Cu   -0.02224   -0.00948   -0.07114
 82 Cu    0.01035   -0.01005   -0.00158
 83 Cu   -0.00255    0.00125    0.00126
 84 Cu   -0.00848    0.00428   -0.00158
 85 Cu   -0.00326    0.00261   -0.00006
 86 Cu   -0.00154   -0.00218   -0.00988
 87 Cu    0.01161    0.00756    0.00189
 88 Cu   -0.00341    0.00096    0.00064
 89 Cu    0.00504    0.00612   -0.00102
 90 Cu   -0.00116    0.00285    0.04965
 91 Cu    0.00903    0.00069    0.03966
 92 Cu    0.00517    0.00124    0.03704
 93 Cu   -0.00933   -0.00094    0.04424
 94 Cu   -0.01184   -0.03979   -0.00523
 95 Cu   -0.00322    0.01334   -0.05388
 96 Cu   -0.02353    0.01867   -0.07433
 97 Cu    0.01519   -0.00037   -0.00177
 98 Cu   -0.00725   -0.00179   -0.00024
 99 Cu    0.01034   -0.00132   -0.00085
100 Cu   -0.00730   -0.00068   -0.00041
101 Cu    0.00549   -0.00035    0.00075
102 Cu   -0.00273    0.00964   -0.00995
103 Cu   -0.00180   -0.00362   -0.00315
104 Cu   -0.00037   -0.00181    0.05034
105 Cu    0.00727    0.00081    0.04380
106 Cu    0.00969   -0.00240   -0.08845
107 Cu   -0.00053   -0.00746   -0.08002
108 Cu   -0.00869   -0.00345   -0.00045
109 Cu    0.00063   -0.00992   -0.00208
110 Cu   -0.00379   -0.00325   -0.00551
111 Cu   -0.01598    0.00078   -0.00524
112 Cu   -0.00236    0.00164    0.04095
113 Cu    0.00136    0.00583    0.05540
114 Cu   -0.00855   -0.01395   -0.06840
115 Cu    0.00455   -0.00850   -0.06158
116 Cu    0.00025    0.00398   -0.02267
117 Cu    0.00830    0.00423   -0.00178
118 Cu    0.00266    0.00839   -0.00001
119 Cu   -0.00053    0.00303    0.00810
120 Cu    0.00746   -0.00325   -0.00018
121 Cu    0.00418   -0.00817    0.00121
122 H    -0.01776   -0.00972    0.01294
123 H     0.00415    0.01855   -0.01834
124 H    -0.00319   -0.00334    0.02173
125 H    -0.02726    0.00383   -0.00079
126 H     0.00140    0.02488   -0.05964
127 H     0.00722   -0.00945    0.03208
128 H     0.01303    0.06310    0.02381
129 H     0.01120   -0.00760    0.01555
130 H     0.03094   -0.04365    0.02228
131 H    -0.00213   -0.00274   -0.03124
132 H     0.01066   -0.00302    0.00212
133 H    -0.05679   -0.00657    0.00573
134 H    -0.00930   -0.00211    0.00030
135 H     0.00093   -0.01605    0.00447
136 H     0.00790   -0.00446   -0.05884
137 H     0.00928    0.00732   -0.00761
138 H     0.01249   -0.03687    0.01171
139 O    -0.02853    0.02837    0.02178
140 O    -0.03921    0.00721    0.05396
141 O    -0.00030   -0.00100    0.02817
142 O     0.01261   -0.07376   -0.03912
143 O    -0.02915    0.03420    0.02939
144 O     0.05403   -0.00597    0.00100
145 O    -0.03641    0.01684   -0.07325
146 O    -0.03923    0.03431   -0.03493
147 H    -0.00210    0.00198    0.01696
148 H    -0.00148    0.00094    0.01345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145716    1.478756   14.199646    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441004    3.691926   14.180512    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738412    1.479699   14.203051    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012142    3.696430   14.188341    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285203    4.441712   16.348048    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990036    2.196391   16.333228    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698811    4.441014   16.268283    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432890    2.199016   16.293356    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.723072    5.929360   14.193274    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010271    8.146817   14.189730    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288350    5.906891   14.209777    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578710    8.152327   14.178634    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576426    6.653394   16.264677    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283849    8.852290   16.285417    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.997545    6.650567   16.310958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295772    1.467903   14.185424    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580467    3.704417   14.187607    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168918    4.444135   16.257616    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587282    2.200148   16.310554    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.155859    5.928228   14.183776    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439187    8.147089   14.181822    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717157    8.877789   16.272939    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430104    6.665322   16.306183    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144945    8.877340   16.274588    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352722    1.808701   19.727154    ( 0.0000,  0.0000,  0.0000)
  49 H      7.580604    2.674326   18.593109    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137347    2.371505   20.110629    ( 0.0000,  0.0000,  0.0000)
  51 H      3.081381    4.541788   19.683063    ( 0.0000,  0.0000,  0.0000)
  52 H      4.234602    4.506683   18.579813    ( 0.0000,  0.0000,  0.0000)
  53 H      0.880920    4.014931   19.671496    ( 0.0000,  0.0000,  0.0000)
  54 H      1.499297    4.910119   18.528825    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718760    1.439072   20.040730    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648178    3.188870   20.037573    ( 0.0000,  0.0000,  0.0000)
  57 H      0.410723    6.184219   19.665934    ( 0.0000,  0.0000,  0.0000)
  58 H      7.584786    6.678947   18.574379    ( 0.0000,  0.0000,  0.0000)
  59 H      6.773806    6.734097   19.989658    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063147    9.047197   19.667703    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212433    8.905819   18.581296    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806664    8.468882   19.707341    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366945    9.358410   18.542781    ( 0.0000,  0.0000,  0.0000)
  64 H      4.869769    5.949882   20.283576    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847297    7.530522   20.279057    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685364    2.567099   19.596205    ( 0.0000,  0.0000,  0.0000)
  67 O      4.097196    4.446162   19.581020    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347147    0.405534   19.556913    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151281    2.315446   20.430717    ( 0.0000,  0.0000,  0.0000)
  70 O      7.738996    6.741550   19.568809    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074809    8.981300   19.579645    ( 0.0000,  0.0000,  0.0000)
  72 O      1.452677    4.851027   19.541694    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358942    6.746120   20.633995    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855953    1.481116   14.197738    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147869    3.693000   14.185072    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446870    1.479183   14.203709    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723785    3.693713   14.181622    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997762    4.441000   16.334614    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696957    2.192423   16.330092    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414723    4.441598   16.249207    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.143945    2.201807   16.296819    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437485    5.931978   14.190999    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722562    8.148272   14.190737    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.001956    5.907614   14.211691    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290065    8.150989   14.183773    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290223    6.650439   16.281341    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998106    8.847130   16.298322    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711033    6.652430   16.313629    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005614    1.463172   14.186748    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291477    3.700508   14.179809    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880049    4.445611   16.280276    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298547    2.195183   16.307862    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869513    5.924872   14.189473    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150887    8.148849   14.177862    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429040    8.879266   16.275910    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144587    6.671695   16.298672    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856659    8.880217   16.263812    ( 0.0000,  0.0000,  0.0000)
 122 H      8.185980    1.678895   19.681293    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031145    2.665073   18.629276    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623895    2.514897   20.204897    ( 0.0000,  0.0000,  0.0000)
 125 H     10.189768    4.632110   19.889635    ( 0.0000,  0.0000,  0.0000)
 126 H     11.617897    4.501571   18.540117    ( 0.0000,  0.0000,  0.0000)
 127 H      8.638087    3.848889   19.991062    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309149    1.603853   20.116197    ( 0.0000,  0.0000,  0.0000)
 129 H     12.026704    3.589126   19.907644    ( 0.0000,  0.0000,  0.0000)
 130 H      8.621278    5.534349   19.943530    ( 0.0000,  0.0000,  0.0000)
 131 H     15.095766    7.049294   18.553828    ( 0.0000,  0.0000,  0.0000)
 132 H     13.829848    6.718030   20.075197    ( 0.0000,  0.0000,  0.0000)
 133 H     10.751444    8.927046   19.654176    ( 0.0000,  0.0000,  0.0000)
 134 H     11.921768    8.895847   18.580433    ( 0.0000,  0.0000,  0.0000)
 135 H      8.522342    8.271205   19.677724    ( 0.0000,  0.0000,  0.0000)
 136 H      9.072323    9.187323   18.527096    ( 0.0000,  0.0000,  0.0000)
 137 H     12.355897    5.803222   20.027767    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348513    7.512920   20.093965    ( 0.0000,  0.0000,  0.0000)
 139 O     15.228131    2.658575   19.619937    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561353    4.528233   19.550479    ( 0.0000,  0.0000,  0.0000)
 141 O      9.041679    0.233152   19.539565    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639674    2.494179   20.446206    ( 0.0000,  0.0000,  0.0000)
 143 O     15.211003    6.992111   19.562481    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768762    8.890161   19.581199    ( 0.0000,  0.0000,  0.0000)
 145 O      9.170409    4.689139   20.264406    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832058    6.646298   20.435227    ( 0.0000,  0.0000,  0.0000)
 147 H      6.305821    2.926248   17.230650    ( 0.0000,  0.0000,  0.0000)
 148 H     14.007240    2.925824   17.214365    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:45:32  -3.88   +inf  -544.348301    3             
iter:   2  10:46:21  -4.93  -3.35  -544.343988    2             
iter:   3  10:47:11  -5.58  -3.47  -544.342270    2             
iter:   4  10:48:00  -5.19  -3.54  -544.340842    3             
iter:   5  10:48:49  -5.34  -3.72  -544.340035    3             
iter:   6  10:49:38  -5.47  -3.86  -544.339443    2             
iter:   7  10:50:28  -6.05  -4.06  -544.339615    2             
iter:   8  10:51:17  -5.99  -4.15  -544.339254    2             
iter:   9  10:52:06  -6.59  -4.45  -544.339229    2             
iter:  10  10:52:56  -7.33  -4.57  -544.339214    2             
iter:  11  10:53:45  -6.98  -4.64  -544.339202    2             
iter:  12  10:54:34  -8.03  -4.68  -544.339211    2             

Converged after 12 iterations.

Dipole moment: (93.846661, -19.275000, 0.992641) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.706187
Potential:     +915.493566
External:        +0.000000
XC:            -256.490315
Entropy (-ST):   -1.013249
Local:          +21.870349
--------------------------
Free energy:   -544.845836
Extrapolated:  -544.339211

Fermi level: -1.90402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02271    0.38309
  0   593     -1.97564    0.33588
  0   594     -1.89037    0.23296
  0   595     -1.86721    0.20450

  1   592     -2.03236    0.39151
  1   593     -2.02441    0.38461
  1   594     -1.98415    0.34512
  1   595     -1.85621    0.19135


No gap

Forces in eV/Ang:
  0 Cu    0.00166   -0.00732    0.03348
  1 Cu   -0.00878    0.00232    0.05435
  2 Cu   -0.00012   -0.00595    0.03760
  3 Cu    0.00217    0.00323    0.03152
  4 Cu   -0.00695   -0.01604   -0.07468
  5 Cu   -0.00256    0.01763    0.04799
  6 Cu   -0.00460   -0.00860   -0.04824
  7 Cu   -0.02094   -0.01179   -0.06867
  8 Cu   -0.00390   -0.00462    0.00941
  9 Cu    0.00309   -0.00186    0.00289
 10 Cu   -0.00157   -0.00089    0.00423
 11 Cu   -0.00203   -0.00436    0.00590
 12 Cu   -0.00236   -0.00306   -0.00542
 13 Cu    0.00931    0.00633    0.00035
 14 Cu    0.00372    0.00460    0.00335
 15 Cu   -0.01031   -0.00371   -0.00410
 16 Cu   -0.00065    0.00509    0.04973
 17 Cu    0.00918   -0.00047    0.03933
 18 Cu    0.00556    0.00017    0.03536
 19 Cu   -0.01042   -0.00068    0.04060
 20 Cu   -0.01563   -0.04145   -0.01072
 21 Cu   -0.00636    0.01056   -0.05125
 22 Cu   -0.01602    0.01892   -0.05706
 23 Cu    0.00823   -0.00296    0.00418
 24 Cu    0.00369   -0.00210   -0.00113
 25 Cu    0.00619    0.00614    0.00449
 26 Cu   -0.00446    0.00194    0.00157
 27 Cu    0.00318    0.00228    0.00018
 28 Cu    0.00855    0.00520    0.00176
 29 Cu    0.01076   -0.00110   -0.00395
 30 Cu    0.00104   -0.00344    0.05034
 31 Cu    0.00796    0.00032    0.04609
 32 Cu    0.00571    0.00072   -0.09788
 33 Cu    0.00303   -0.01612   -0.09011
 34 Cu    0.00131   -0.00061    0.00226
 35 Cu   -0.00064   -0.01301   -0.00168
 36 Cu   -0.00884    0.00021    0.00190
 37 Cu   -0.01241   -0.00379   -0.00787
 38 Cu   -0.00300    0.00124    0.04096
 39 Cu    0.00259    0.00828    0.05622
 40 Cu   -0.00894   -0.00263   -0.07269
 41 Cu   -0.00058   -0.01115   -0.05830
 42 Cu    0.00199    0.00737   -0.03281
 43 Cu    0.00160    0.00332    0.00352
 44 Cu    0.00005   -0.00498    0.00539
 45 Cu   -0.00178    0.00787    0.00298
 46 Cu   -0.00083   -0.00511   -0.00348
 47 Cu   -0.00376    0.00260   -0.00493
 48 H    -0.00801    0.02692    0.00640
 49 H    -0.00693   -0.03682    0.03699
 50 H    -0.04259   -0.02027    0.02573
 51 H     0.02534    0.00036   -0.00505
 52 H     0.00574    0.00110   -0.00289
 53 H    -0.01951   -0.01162   -0.00016
 54 H     0.00577    0.00745   -0.01694
 55 H    -0.01238   -0.02227   -0.00387
 56 H     0.01128   -0.02337    0.02041
 57 H    -0.02049    0.02365    0.00761
 58 H     0.00194    0.00620   -0.01015
 59 H     0.04545    0.00529   -0.01243
 60 H    -0.00715   -0.00070    0.00478
 61 H     0.00774   -0.00110   -0.03083
 62 H     0.01581    0.03716    0.00186
 63 H    -0.00036    0.01346    0.03628
 64 H    -0.04325   -0.06446   -0.02770
 65 H    -0.04181    0.03902   -0.02180
 66 O     0.00640    0.06918   -0.02914
 67 O    -0.01588   -0.01200    0.00195
 68 O    -0.03575   -0.04647   -0.03173
 69 O     0.07294    0.07117   -0.05170
 70 O    -0.06986   -0.01723    0.07915
 71 O    -0.00150   -0.00913    0.03236
 72 O     0.03888    0.02170    0.01549
 73 O     0.08799    0.02785    0.06672
 74 Cu    0.00393   -0.00501    0.03626
 75 Cu   -0.00832    0.00128    0.05257
 76 Cu   -0.00132   -0.00586    0.03996
 77 Cu    0.00217    0.00327    0.03035
 78 Cu   -0.02103   -0.01527   -0.06940
 79 Cu   -0.00094    0.02132    0.03610
 80 Cu   -0.00617   -0.02039   -0.06706
 81 Cu   -0.02296   -0.00995   -0.07176
 82 Cu   -0.00470   -0.00291    0.00825
 83 Cu    0.00297   -0.00078   -0.00217
 84 Cu    0.00213   -0.00120    0.00178
 85 Cu    0.00211   -0.00097    0.00435
 86 Cu    0.00094   -0.00877   -0.00548
 87 Cu    0.01252    0.00688   -0.00140
 88 Cu    0.00178    0.00728    0.01060
 89 Cu   -0.02098   -0.00656   -0.00282
 90 Cu   -0.00165    0.00287    0.04978
 91 Cu    0.00928    0.00037    0.03966
 92 Cu    0.00567    0.00157    0.03737
 93 Cu   -0.00966   -0.00156    0.04456
 94 Cu   -0.01197   -0.03999   -0.00222
 95 Cu   -0.00131    0.01405   -0.05676
 96 Cu   -0.02090    0.01995   -0.07175
 97 Cu    0.00798   -0.00229    0.00288
 98 Cu    0.00442   -0.00061    0.00221
 99 Cu    0.00732    0.00668    0.00115
100 Cu   -0.00325    0.00143    0.00141
101 Cu    0.00053    0.00262   -0.00151
102 Cu    0.00226   -0.00253   -0.00223
103 Cu    0.00960    0.00462   -0.00659
104 Cu   -0.00044   -0.00183    0.05031
105 Cu    0.00710    0.00109    0.04309
106 Cu    0.00860   -0.00301   -0.08502
107 Cu   -0.00145   -0.00672   -0.08056
108 Cu    0.00405    0.00242    0.00213
109 Cu    0.00088   -0.01077    0.00556
110 Cu   -0.00637    0.00227    0.00099
111 Cu   -0.01814    0.00285   -0.00240
112 Cu   -0.00203    0.00231    0.04080
113 Cu    0.00175    0.00529    0.05540
114 Cu   -0.00853   -0.01563   -0.07002
115 Cu    0.00373   -0.00897   -0.06515
116 Cu    0.00146    0.00386   -0.02552
117 Cu   -0.00126    0.00536   -0.00210
118 Cu    0.00590   -0.00496    0.00558
119 Cu   -0.00104   -0.00092    0.00195
120 Cu    0.00318   -0.00735   -0.00239
121 Cu   -0.00631    0.00882   -0.00665
122 H     0.01627   -0.07407    0.01420
123 H     0.01944    0.02130    0.07985
124 H     0.00169   -0.00685    0.00985
125 H    -0.01187   -0.00920   -0.00626
126 H    -0.00385    0.01599    0.05088
127 H     0.02611    0.04282    0.01759
128 H    -0.01700   -0.02628   -0.01724
129 H    -0.01316   -0.00396    0.00362
130 H    -0.00852   -0.01704   -0.01610
131 H    -0.01000    0.00402   -0.01839
132 H     0.01649    0.00075   -0.00971
133 H     0.02415   -0.00259    0.00217
134 H    -0.00350   -0.00263   -0.02059
135 H    -0.01128   -0.02707   -0.00363
136 H     0.00339   -0.00516   -0.03544
137 H    -0.00984   -0.01558   -0.00233
138 H    -0.02734    0.03917   -0.02125
139 O    -0.01891   -0.01879   -0.08461
140 O    -0.00508   -0.00954   -0.06772
141 O     0.05194   -0.02177    0.02274
142 O     0.03780    0.03506    0.02129
143 O     0.03574   -0.02473    0.01770
144 O    -0.04381    0.00391    0.02642
145 O    -0.04276   -0.08132   -0.03244
146 O     0.01824   -0.03401    0.03814
147 H     0.00204    0.00346    0.00590
148 H     0.00548    0.00192    0.00519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.147254    1.477751   14.199007    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440028    3.693501   14.180483    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737502    1.481484   14.202820    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011136    3.697433   14.188095    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284841    4.441829   16.348310    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992290    2.197936   16.333727    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697830    4.442023   16.269677    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435122    2.200699   16.293808    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726225    5.930240   14.192928    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009398    8.145879   14.190325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289929    5.906404   14.209460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576740    8.152144   14.177718    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575650    6.653647   16.262255    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281667    8.853337   16.284090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.996122    6.650360   16.312320    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293835    1.466339   14.183975    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579414    3.703727   14.186889    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168006    4.443279   16.258556    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586360    2.199333   16.306413    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157833    5.929214   14.184572    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439920    8.148999   14.181785    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716148    8.879100   16.273931    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430469    6.665324   16.307088    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145460    8.875721   16.276298    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352880    1.815811   19.729458    ( 0.0000,  0.0000,  0.0000)
  49 H      7.569061    2.657570   18.596550    ( 0.0000,  0.0000,  0.0000)
  50 H      6.134938    2.367429   20.116564    ( 0.0000,  0.0000,  0.0000)
  51 H      3.084158    4.541602   19.683858    ( 0.0000,  0.0000,  0.0000)
  52 H      4.239225    4.508184   18.576015    ( 0.0000,  0.0000,  0.0000)
  53 H      0.886663    4.015829   19.669203    ( 0.0000,  0.0000,  0.0000)
  54 H      1.507057    4.913128   18.528943    ( 0.0000,  0.0000,  0.0000)
  55 H      4.717259    1.441340   20.042534    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651450    3.186961   20.038925    ( 0.0000,  0.0000,  0.0000)
  57 H      0.413023    6.185666   19.666509    ( 0.0000,  0.0000,  0.0000)
  58 H      7.580109    6.669209   18.573236    ( 0.0000,  0.0000,  0.0000)
  59 H      6.767039    6.728900   19.988017    ( 0.0000,  0.0000,  0.0000)
  60 H      3.064704    9.045854   19.668997    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211645    8.906204   18.579934    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805323    8.469213   19.707346    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366458    9.359433   18.543400    ( 0.0000,  0.0000,  0.0000)
  64 H      4.868867    5.947003   20.284301    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847490    7.532445   20.277056    ( 0.0000,  0.0000,  0.0000)
  66 O      7.683412    2.558237   19.597380    ( 0.0000,  0.0000,  0.0000)
  67 O      4.102077    4.445293   19.583033    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345184    0.406702   19.556001    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151949    2.317306   20.428489    ( 0.0000,  0.0000,  0.0000)
  70 O      7.731107    6.733389   19.572314    ( 0.0000,  0.0000,  0.0000)
  71 O      4.072252    8.980061   19.581799    ( 0.0000,  0.0000,  0.0000)
  72 O      1.461880    4.855455   19.541087    ( 0.0000,  0.0000,  0.0000)
  73 O      5.361693    6.746267   20.638330    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.857187    1.480207   14.197108    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146317    3.694393   14.184853    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445657    1.481184   14.203280    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722784    3.694516   14.181386    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997498    4.439840   16.334556    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.700032    2.193989   16.330833    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414284    4.442117   16.248587    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.146890    2.203438   16.295887    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439373    5.932550   14.190088    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.720376    8.147881   14.190861    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003578    5.906996   14.211980    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288522    8.150991   14.184448    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289730    6.650201   16.281711    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996926    8.848644   16.295956    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.710166    6.651400   16.313909    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003784    1.462762   14.186212    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291122    3.699002   14.179493    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879161    4.445385   16.278236    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298066    2.194623   16.306226    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871240    5.926219   14.189043    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150668    8.150821   14.177211    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429070    8.880594   16.276857    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145542    6.671758   16.298065    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857259    8.878671   16.262526    ( 0.0000,  0.0000,  0.0000)
 122 H      8.180621    1.660618   19.683047    ( 0.0000,  0.0000,  0.0000)
 123 H     15.033496    2.674007   18.633369    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624050    2.513467   20.210906    ( 0.0000,  0.0000,  0.0000)
 125 H     10.185492    4.628498   19.883344    ( 0.0000,  0.0000,  0.0000)
 126 H     11.623472    4.508780   18.538404    ( 0.0000,  0.0000,  0.0000)
 127 H      8.640087    3.840395   19.993396    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309321    1.605531   20.115086    ( 0.0000,  0.0000,  0.0000)
 129 H     12.028781    3.592279   19.906814    ( 0.0000,  0.0000,  0.0000)
 130 H      8.619766    5.524145   19.941723    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096606    7.047074   18.550785    ( 0.0000,  0.0000,  0.0000)
 132 H     13.831690    6.717605   20.074741    ( 0.0000,  0.0000,  0.0000)
 133 H     10.745969    8.923520   19.655144    ( 0.0000,  0.0000,  0.0000)
 134 H     11.914845    8.895588   18.579867    ( 0.0000,  0.0000,  0.0000)
 135 H      8.515263    8.259538   19.677602    ( 0.0000,  0.0000,  0.0000)
 136 H      9.063440    9.178169   18.518835    ( 0.0000,  0.0000,  0.0000)
 137 H     12.354441    5.800411   20.021716    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345801    7.511472   20.092377    ( 0.0000,  0.0000,  0.0000)
 139 O     15.227887    2.665046   19.620061    ( 0.0000,  0.0000,  0.0000)
 140 O     11.560388    4.528709   19.547893    ( 0.0000,  0.0000,  0.0000)
 141 O      9.038051    0.227324   19.539488    ( 0.0000,  0.0000,  0.0000)
 142 O     12.644434    2.492695   20.444254    ( 0.0000,  0.0000,  0.0000)
 143 O     15.211825    6.990773   19.564887    ( 0.0000,  0.0000,  0.0000)
 144 O     11.763800    8.889298   19.582724    ( 0.0000,  0.0000,  0.0000)
 145 O      9.163839    4.677754   20.253734    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830146    6.645042   20.436146    ( 0.0000,  0.0000,  0.0000)
 147 H      6.308898    2.924514   17.234968    ( 0.0000,  0.0000,  0.0000)
 148 H     14.008970    2.923642   17.218730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:59  -3.58   +inf  -544.369354    3             
iter:   2  10:56:48  -4.32  -3.07  -544.357681    3             
iter:   3  10:57:38  -5.02  -3.15  -544.343703    2             
iter:   4  10:58:27  -4.53  -3.39  -544.337251    3             
iter:   5  10:59:16  -5.33  -3.58  -544.335364    3             
iter:   6  11:00:06  -5.46  -3.71  -544.334531    3             
iter:   7  11:00:55  -5.66  -3.83  -544.334467    2             
iter:   8  11:01:44  -5.88  -3.96  -544.334085    2             
iter:   9  11:02:34  -6.29  -4.17  -544.333844    2             
iter:  10  11:03:24  -6.33  -4.27  -544.333882    2             
iter:  11  11:04:13  -7.34  -4.42  -544.333862    2             
iter:  12  11:05:02  -6.66  -4.46  -544.333911    2             
iter:  13  11:05:52  -7.54  -4.60  -544.333907    2             

Converged after 13 iterations.

Dipole moment: (94.087931, -19.150916, 0.986335) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.491375
Potential:     +916.109187
External:        +0.000000
XC:            -256.307875
Entropy (-ST):   -1.013278
Local:          +21.862795
--------------------------
Free energy:   -544.840546
Extrapolated:  -544.333907

Fermi level: -1.90688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02567    0.38319
  0   593     -1.97913    0.33658
  0   594     -1.89299    0.23267
  0   595     -1.87021    0.20467

  1   592     -2.03540    0.39167
  1   593     -2.02737    0.38470
  1   594     -1.98688    0.34499
  1   595     -1.85874    0.19096


No gap

Forces in eV/Ang:
  0 Cu    0.00042   -0.00679    0.03380
  1 Cu   -0.00891    0.00175    0.05506
  2 Cu   -0.00081   -0.00576    0.03711
  3 Cu    0.00075    0.00198    0.03200
  4 Cu   -0.00815   -0.01694   -0.07577
  5 Cu   -0.00152    0.01898    0.04288
  6 Cu   -0.00592   -0.00965   -0.04977
  7 Cu   -0.02366   -0.01376   -0.06979
  8 Cu   -0.01336    0.00046    0.01515
  9 Cu    0.00933   -0.00625    0.00531
 10 Cu    0.00741   -0.00782    0.00822
 11 Cu    0.00070   -0.00992    0.00901
 12 Cu   -0.00582   -0.00588    0.00220
 13 Cu   -0.00187    0.00294    0.00435
 14 Cu    0.00858    0.00380    0.00556
 15 Cu   -0.01811   -0.01124   -0.00149
 16 Cu   -0.00058    0.00468    0.05002
 17 Cu    0.00933    0.00042    0.04008
 18 Cu    0.00498   -0.00021    0.03481
 19 Cu   -0.01038   -0.00005    0.04062
 20 Cu   -0.01734   -0.04108   -0.01199
 21 Cu   -0.00304    0.01046   -0.05369
 22 Cu   -0.01439    0.01900   -0.05686
 23 Cu   -0.00633   -0.00497    0.01116
 24 Cu    0.00398    0.00488   -0.00086
 25 Cu   -0.00079    0.00893    0.00502
 26 Cu    0.00406    0.00493    0.00276
 27 Cu    0.00328    0.00280    0.01528
 28 Cu    0.01064   -0.00259    0.00556
 29 Cu    0.01476    0.00357   -0.00431
 30 Cu    0.00166   -0.00303    0.05113
 31 Cu    0.00807   -0.00068    0.04641
 32 Cu    0.00652    0.00081   -0.10039
 33 Cu    0.00347   -0.01875   -0.09305
 34 Cu    0.00543    0.00667    0.00242
 35 Cu    0.00227   -0.01060   -0.00585
 36 Cu   -0.00589    0.00500    0.00230
 37 Cu   -0.00779   -0.00295    0.00533
 38 Cu   -0.00381    0.00091    0.03979
 39 Cu    0.00097    0.00938    0.05485
 40 Cu   -0.00979    0.00096   -0.07302
 41 Cu    0.00001   -0.00848   -0.06028
 42 Cu    0.00369    0.00770   -0.03423
 43 Cu   -0.00284    0.00008    0.00313
 44 Cu    0.00003   -0.01453    0.00881
 45 Cu    0.00465    0.00589    0.00794
 46 Cu    0.00082   -0.00344   -0.00264
 47 Cu   -0.00367    0.01157   -0.00990
 48 H    -0.01009    0.02424   -0.00996
 49 H     0.00266   -0.01411   -0.00861
 50 H     0.12650    0.00314   -0.04193
 51 H     0.08073    0.00343   -0.01098
 52 H    -0.01869   -0.01305    0.19208
 53 H     0.05783    0.10968   -0.00354
 54 H     0.01644    0.02129   -0.04710
 55 H    -0.01342   -0.03739   -0.00869
 56 H    -0.02852    0.07741   -0.03126
 57 H     0.00537   -0.01212    0.02208
 58 H     0.02370    0.01549    0.13912
 59 H    -0.03957    0.00505    0.04894
 60 H    -0.14277    0.00563    0.01517
 61 H    -0.01415    0.00635    0.08701
 62 H     0.02484    0.05880   -0.00552
 63 H    -0.00243    0.01365   -0.00458
 64 H     0.05396    0.08519    0.04742
 65 H     0.04892   -0.09741    0.05273
 66 O     0.08166   -0.14739    0.04339
 67 O    -0.05327    0.02721   -0.20049
 68 O    -0.05241   -0.05621    0.02868
 69 O    -0.06313   -0.06857    0.09160
 70 O     0.07167   -0.01119   -0.16475
 71 O     0.17539   -0.01991   -0.11121
 72 O    -0.08452   -0.14278    0.05141
 73 O    -0.16063    0.00872   -0.11039
 74 Cu    0.00394   -0.00511    0.03638
 75 Cu   -0.00699   -0.00002    0.05275
 76 Cu   -0.00160   -0.00549    0.04037
 77 Cu    0.00125    0.00162    0.03071
 78 Cu   -0.02240   -0.01520   -0.06846
 79 Cu   -0.00080    0.02227    0.03221
 80 Cu   -0.00706   -0.02180   -0.06822
 81 Cu   -0.02498   -0.01060   -0.07241
 82 Cu   -0.01441    0.00326    0.00802
 83 Cu    0.01095   -0.00483   -0.00574
 84 Cu    0.01210   -0.00737    0.00619
 85 Cu    0.00490   -0.00541    0.00542
 86 Cu   -0.00146   -0.00951    0.00200
 87 Cu   -0.00425    0.00236   -0.00209
 88 Cu    0.00551    0.00517    0.01234
 89 Cu   -0.02854   -0.01304   -0.00177
 90 Cu    0.00008    0.00320    0.04892
 91 Cu    0.00969    0.00148    0.03791
 92 Cu    0.00624    0.00173    0.03690
 93 Cu   -0.00830   -0.00015    0.04332
 94 Cu   -0.01387   -0.03858   -0.00279
 95 Cu    0.00083    0.01419   -0.05853
 96 Cu   -0.01932    0.01892   -0.07193
 97 Cu   -0.00161   -0.00354    0.00577
 98 Cu    0.00990    0.00427    0.00217
 99 Cu    0.00008    0.00733    0.00082
100 Cu    0.00429    0.00350   -0.00302
101 Cu    0.00204    0.00331    0.00667
102 Cu    0.00332   -0.01098    0.00740
103 Cu    0.01335    0.00939   -0.00722
104 Cu    0.00091   -0.00206    0.04959
105 Cu    0.00828   -0.00019    0.04270
106 Cu    0.00878   -0.00236   -0.08659
107 Cu   -0.00191   -0.00829   -0.08168
108 Cu    0.00778    0.00610   -0.00066
109 Cu    0.00117   -0.00466    0.00531
110 Cu   -0.00224    0.00726    0.00608
111 Cu   -0.00908    0.00157    0.00431
112 Cu   -0.00311    0.00179    0.04052
113 Cu    0.00158    0.00697    0.05537
114 Cu   -0.00943   -0.01310   -0.07111
115 Cu    0.00216   -0.00701   -0.06831
116 Cu    0.00170    0.00438   -0.02593
117 Cu   -0.00650    0.00350   -0.00560
118 Cu    0.00834   -0.01460    0.00727
119 Cu    0.00112   -0.00088   -0.00328
120 Cu    0.00215   -0.00761   -0.00245
121 Cu   -0.00855    0.01838   -0.00232
122 H    -0.05567    0.09140   -0.00517
123 H    -0.01330    0.01210   -0.06685
124 H     0.19243   -0.01079   -0.05648
125 H    -0.02710   -0.03652    0.00290
126 H    -0.00895   -0.00653    0.02120
127 H    -0.15269   -0.18929   -0.10198
128 H    -0.01578   -0.07798   -0.03560
129 H    -0.01689   -0.00228   -0.01632
130 H    -0.10227    0.02348   -0.04398
131 H     0.00541   -0.00135    0.14544
132 H    -0.06013   -0.00002    0.02342
133 H     0.03008    0.00083    0.00614
134 H    -0.00547   -0.00368    0.04281
135 H     0.08618    0.13609   -0.02122
136 H     0.00902   -0.01011    0.21126
137 H     0.02343    0.05422    0.05792
138 H    -0.00760    0.02066   -0.00372
139 O     0.05996    0.00268    0.08183
140 O     0.00089    0.00157   -0.01334
141 O    -0.07039   -0.19990   -0.20545
142 O    -0.21627    0.10753    0.10722
143 O    -0.02166    0.02147   -0.17386
144 O    -0.02797    0.01119   -0.05374
145 O     0.26147    0.17101    0.12724
146 O     0.05396   -0.07879   -0.07345
147 H     0.00057    0.00764   -0.00760
148 H     0.00380    0.00807   -0.00855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146167    1.478462   14.199459    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440718    3.692388   14.180504    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738145    1.480222   14.202983    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011847    3.696724   14.188269    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285097    4.441747   16.348125    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990697    2.196844   16.333374    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698524    4.441310   16.268692    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433544    2.199510   16.293489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.723996    5.929618   14.193173    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010015    8.146542   14.189904    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288813    5.906748   14.209684    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578132    8.152274   14.178365    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576199    6.653468   16.263967    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283210    8.852597   16.285028    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.997128    6.650506   16.311357    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295204    1.467445   14.184999    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580158    3.704215   14.187397    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168651    4.443884   16.257891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587012    2.199909   16.309340    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156438    5.928517   14.184009    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439402    8.147649   14.181811    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716861    8.878173   16.273230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430211    6.665323   16.306448    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145096    8.876865   16.275090    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352769    1.810785   19.727829    ( 0.0000,  0.0000,  0.0000)
  49 H      7.577220    2.669414   18.594118    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136641    2.370310   20.112369    ( 0.0000,  0.0000,  0.0000)
  51 H      3.082195    4.541733   19.683296    ( 0.0000,  0.0000,  0.0000)
  52 H      4.235957    4.507123   18.578700    ( 0.0000,  0.0000,  0.0000)
  53 H      0.882604    4.015194   19.670824    ( 0.0000,  0.0000,  0.0000)
  54 H      1.501572    4.911001   18.528860    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718320    1.439737   20.041259    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649137    3.188310   20.037969    ( 0.0000,  0.0000,  0.0000)
  57 H      0.411397    6.184643   19.666102    ( 0.0000,  0.0000,  0.0000)
  58 H      7.583415    6.676092   18.574044    ( 0.0000,  0.0000,  0.0000)
  59 H      6.771822    6.732574   19.989177    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063604    9.046803   19.668082    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212202    8.905932   18.580897    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806271    8.468979   19.707343    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366803    9.358710   18.542963    ( 0.0000,  0.0000,  0.0000)
  64 H      4.869505    5.949038   20.283788    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847353    7.531085   20.278471    ( 0.0000,  0.0000,  0.0000)
  66 O      7.684792    2.564501   19.596550    ( 0.0000,  0.0000,  0.0000)
  67 O      4.098627    4.445907   19.581610    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346571    0.405876   19.556646    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151477    2.315991   20.430064    ( 0.0000,  0.0000,  0.0000)
  70 O      7.736684    6.739158   19.569837    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074060    8.980937   19.580276    ( 0.0000,  0.0000,  0.0000)
  72 O      1.455375    4.852325   19.541516    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359749    6.746163   20.635266    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856315    1.480849   14.197553    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147414    3.693408   14.185008    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446514    1.479770   14.203584    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723491    3.693949   14.181553    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997685    4.440660   16.334597    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697859    2.192882   16.330309    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414594    4.441750   16.249025    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144809    2.202285   16.296546    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438038    5.932146   14.190732    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721921    8.148157   14.190773    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.002432    5.907433   14.211776    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289613    8.150990   14.183971    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290078    6.650369   16.281449    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997760    8.847574   16.297628    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.710779    6.652128   16.313711    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005077    1.463052   14.186591    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291373    3.700066   14.179716    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879789    4.445545   16.279678    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.298406    2.195019   16.307382    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870020    5.925267   14.189347    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150823    8.149427   14.177672    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429048    8.879656   16.276188    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144867    6.671713   16.298494    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856835    8.879764   16.263435    ( 0.0000,  0.0000,  0.0000)
 122 H      8.184409    1.673537   19.681807    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031834    2.667692   18.630476    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623941    2.514478   20.206659    ( 0.0000,  0.0000,  0.0000)
 125 H     10.188514    4.631051   19.887791    ( 0.0000,  0.0000,  0.0000)
 126 H     11.619531    4.503684   18.539615    ( 0.0000,  0.0000,  0.0000)
 127 H      8.638673    3.846399   19.991746    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309199    1.604345   20.115872    ( 0.0000,  0.0000,  0.0000)
 129 H     12.027313    3.590050   19.907401    ( 0.0000,  0.0000,  0.0000)
 130 H      8.620835    5.531358   19.943001    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096013    7.048643   18.552936    ( 0.0000,  0.0000,  0.0000)
 132 H     13.830388    6.717906   20.075063    ( 0.0000,  0.0000,  0.0000)
 133 H     10.749839    8.926012   19.654460    ( 0.0000,  0.0000,  0.0000)
 134 H     11.919739    8.895771   18.580267    ( 0.0000,  0.0000,  0.0000)
 135 H      8.520266    8.267785   19.677688    ( 0.0000,  0.0000,  0.0000)
 136 H      9.069719    9.184639   18.524674    ( 0.0000,  0.0000,  0.0000)
 137 H     12.355470    5.802398   20.025993    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347718    7.512495   20.093499    ( 0.0000,  0.0000,  0.0000)
 139 O     15.228059    2.660472   19.619973    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561071    4.528373   19.549721    ( 0.0000,  0.0000,  0.0000)
 141 O      9.040615    0.231443   19.539543    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641069    2.493744   20.445634    ( 0.0000,  0.0000,  0.0000)
 143 O     15.211244    6.991719   19.563187    ( 0.0000,  0.0000,  0.0000)
 144 O     11.767308    8.889908   19.581646    ( 0.0000,  0.0000,  0.0000)
 145 O      9.168483    4.685801   20.261278    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831498    6.645930   20.435497    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306723    2.925740   17.231916    ( 0.0000,  0.0000,  0.0000)
 148 H     14.007748    2.925184   17.215644    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:07:17  -3.87   +inf  -544.355706    3             
iter:   2  11:08:06  -4.93  -3.32  -544.348260    3             
iter:   3  11:08:56  -5.28  -3.41  -544.346055    3             
iter:   4  11:09:45  -4.71  -3.50  -544.343461    3             
iter:   5  11:10:34  -5.60  -3.67  -544.341558    3             
iter:   6  11:11:24  -5.46  -3.83  -544.340557    3             
iter:   7  11:12:13  -5.96  -3.99  -544.340591    2             
iter:   8  11:13:02  -6.11  -4.08  -544.340629    2             
iter:   9  11:13:51  -6.54  -4.22  -544.340400    2             
iter:  10  11:14:41  -7.05  -4.38  -544.340393    2             
iter:  11  11:15:30  -7.13  -4.44  -544.340323    2             
iter:  12  11:16:20  -7.09  -4.61  -544.340308    2             
iter:  13  11:17:09  -8.03  -4.76  -544.340309    2             

Converged after 13 iterations.

Dipole moment: (93.917909, -19.239858, 0.992956) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.056904
Potential:     +915.765613
External:        +0.000000
XC:            -256.426579
Entropy (-ST):   -1.013316
Local:          +21.884219
--------------------------
Free energy:   -544.846967
Extrapolated:  -544.340309

Fermi level: -1.90455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02324    0.38309
  0   593     -1.97638    0.33612
  0   594     -1.89084    0.23290
  0   595     -1.86784    0.20463

  1   592     -2.03290    0.39153
  1   593     -2.02499    0.38466
  1   594     -1.98463    0.34508
  1   595     -1.85660    0.19119


No gap

Forces in eV/Ang:
  0 Cu    0.00122   -0.00731    0.03294
  1 Cu   -0.00755    0.00280    0.05296
  2 Cu   -0.00050   -0.00658    0.03786
  3 Cu    0.00166    0.00323    0.03170
  4 Cu   -0.00789   -0.01615   -0.07618
  5 Cu   -0.00330    0.01789    0.04629
  6 Cu   -0.00408   -0.00897   -0.05039
  7 Cu   -0.02100   -0.01227   -0.06943
  8 Cu   -0.00590   -0.00345    0.00890
  9 Cu    0.00447   -0.00338    0.00183
 10 Cu    0.00099   -0.00376    0.00533
 11 Cu   -0.00041   -0.00616    0.00662
 12 Cu   -0.00520   -0.00337   -0.00674
 13 Cu    0.00365    0.00605   -0.00151
 14 Cu    0.00548    0.00505    0.00414
 15 Cu   -0.01045   -0.00548   -0.00415
 16 Cu    0.00029    0.00486    0.04747
 17 Cu    0.00953   -0.00043    0.03746
 18 Cu    0.00563    0.00027    0.03400
 19 Cu   -0.00954   -0.00125    0.03901
 20 Cu   -0.01494   -0.04127   -0.01164
 21 Cu   -0.00480    0.01059   -0.05329
 22 Cu   -0.01557    0.01911   -0.05831
 23 Cu    0.00435   -0.00233    0.00504
 24 Cu    0.00407    0.00025   -0.00067
 25 Cu    0.00475    0.00719    0.00412
 26 Cu   -0.00233    0.00265   -0.00046
 27 Cu    0.00249    0.00171   -0.00129
 28 Cu    0.00621    0.00132   -0.00126
 29 Cu    0.01012    0.00001   -0.00404
 30 Cu    0.00289   -0.00317    0.04891
 31 Cu    0.00865    0.00016    0.04397
 32 Cu    0.00691    0.00043   -0.10005
 33 Cu    0.00320   -0.01669   -0.09209
 34 Cu    0.00220    0.00071    0.00196
 35 Cu    0.00080   -0.01167   -0.00242
 36 Cu   -0.00642    0.00167    0.00129
 37 Cu   -0.01226   -0.00236   -0.00700
 38 Cu   -0.00322    0.00191    0.04082
 39 Cu    0.00137    0.00807    0.05548
 40 Cu   -0.01010   -0.00167   -0.07406
 41 Cu   -0.00102   -0.01054   -0.05970
 42 Cu    0.00153    0.00756   -0.03461
 43 Cu    0.00017    0.00261    0.00078
 44 Cu    0.00068   -0.00721    0.00521
 45 Cu    0.00003    0.00654    0.00304
 46 Cu    0.00130   -0.00441   -0.00043
 47 Cu   -0.00246    0.00433   -0.00704
 48 H    -0.00834    0.02325    0.00079
 49 H     0.00170   -0.02047    0.02266
 50 H     0.00981   -0.01235    0.00198
 51 H     0.03906    0.00127   -0.00637
 52 H    -0.00297   -0.00392    0.05462
 53 H     0.00041    0.02217   -0.00019
 54 H     0.00627    0.01047   -0.02616
 55 H    -0.01142   -0.02756   -0.00566
 56 H    -0.00202    0.00745    0.00510
 57 H    -0.01380    0.01347    0.01227
 58 H     0.01204    0.00952    0.03369
 59 H     0.02334    0.00518    0.00682
 60 H    -0.04602    0.00237    0.00705
 61 H     0.00130    0.00125    0.00320
 62 H     0.01964    0.04342    0.00009
 63 H     0.00015    0.01323    0.02434
 64 H    -0.01442   -0.01981   -0.00636
 65 H    -0.01544   -0.00055    0.00069
 66 O    -0.00412   -0.01036   -0.01150
 67 O    -0.02566    0.00441   -0.04521
 68 O    -0.04206   -0.04803   -0.01453
 69 O     0.03184    0.02934   -0.01314
 70 O    -0.03045   -0.01502    0.00617
 71 O     0.03971   -0.01793   -0.00547
 72 O     0.01517   -0.02501    0.02570
 73 O     0.02343    0.02200    0.01555
 74 Cu    0.00247   -0.00547    0.03503
 75 Cu   -0.00846    0.00074    0.05136
 76 Cu   -0.00177   -0.00532    0.03834
 77 Cu   -0.00019    0.00223    0.02817
 78 Cu   -0.02243   -0.01588   -0.06967
 79 Cu   -0.00235    0.02089    0.03440
 80 Cu   -0.00511   -0.02057   -0.06782
 81 Cu   -0.02367   -0.01143   -0.07213
 82 Cu   -0.00731   -0.00080    0.00591
 83 Cu    0.00493   -0.00121   -0.00117
 84 Cu    0.00466   -0.00295    0.00261
 85 Cu    0.00265   -0.00211    0.00663
 86 Cu   -0.00102   -0.00860   -0.00379
 87 Cu    0.00691    0.00653   -0.00279
 88 Cu    0.00310    0.00607    0.00757
 89 Cu   -0.02056   -0.00622   -0.00628
 90 Cu   -0.00022    0.00422    0.04887
 91 Cu    0.00966    0.00049    0.03944
 92 Cu    0.00479    0.00205    0.03484
 93 Cu   -0.00884   -0.00104    0.04318
 94 Cu   -0.01165   -0.03991   -0.00314
 95 Cu    0.00048    0.01539   -0.05789
 96 Cu   -0.01966    0.02042   -0.07310
 97 Cu    0.00469   -0.00243    0.00465
 98 Cu    0.00575    0.00078    0.00062
 99 Cu    0.00477    0.00681   -0.00037
100 Cu   -0.00119    0.00192   -0.00267
101 Cu    0.00111    0.00281   -0.00003
102 Cu    0.00258   -0.00496   -0.00150
103 Cu    0.01028    0.00483   -0.00825
104 Cu    0.00039   -0.00308    0.05006
105 Cu    0.00824    0.00104    0.04316
106 Cu    0.00942   -0.00368   -0.08631
107 Cu   -0.00250   -0.00809   -0.08243
108 Cu    0.00446    0.00302    0.00075
109 Cu    0.00101   -0.00872    0.00391
110 Cu   -0.00264    0.00354   -0.00360
111 Cu   -0.01657    0.00276   -0.00158
112 Cu   -0.00352    0.00178    0.03793
113 Cu    0.00066    0.00610    0.05336
114 Cu   -0.00925   -0.01374   -0.07134
115 Cu    0.00297   -0.00768   -0.06659
116 Cu    0.00061    0.00481   -0.02629
117 Cu   -0.00271    0.00461   -0.00288
118 Cu    0.00664   -0.00786    0.00369
119 Cu   -0.00051   -0.00037   -0.00130
120 Cu    0.00401   -0.00817   -0.00578
121 Cu   -0.00536    0.01021   -0.00837
122 H    -0.00346   -0.01964    0.00854
123 H     0.00798    0.01487    0.03675
124 H     0.05532   -0.00766   -0.01248
125 H    -0.01380   -0.01657   -0.00092
126 H    -0.00938    0.00597    0.04198
127 H    -0.02489   -0.01469   -0.01711
128 H    -0.01518   -0.04178   -0.02140
129 H    -0.01598   -0.00303   -0.00241
130 H    -0.03811   -0.00208   -0.02421
131 H    -0.00579    0.00380    0.02975
132 H    -0.00634    0.00090   -0.00018
133 H     0.02995    0.00004    0.00351
134 H     0.00021   -0.00272   -0.00244
135 H     0.01957    0.02475   -0.00733
136 H     0.00851   -0.00281    0.03895
137 H    -0.00029    0.00543    0.01771
138 H    -0.02018    0.03386   -0.01540
139 O     0.01121   -0.00475   -0.03768
140 O     0.00729    0.00235   -0.04968
141 O     0.01112   -0.06580   -0.03255
142 O    -0.02666    0.04843    0.04508
143 O     0.02095   -0.01211   -0.02947
144 O    -0.04048    0.00187    0.00358
145 O     0.03655   -0.01467   -0.00517
146 O     0.02815   -0.03936    0.00363
147 H     0.00117    0.00379    0.00289
148 H     0.00417    0.00432    0.00100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146418    1.477913   14.199669    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440601    3.692929   14.180723    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738112    1.480646   14.203258    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011238    3.696648   14.188891    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284878    4.441397   16.348067    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992236    2.197712   16.333230    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698918    4.442145   16.270144    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433928    2.199561   16.292906    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725232    5.929727   14.193254    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010061    8.146569   14.190151    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289414    5.907370   14.209889    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576740    8.152800   14.177995    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575689    6.653862   16.263266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282847    8.853266   16.284404    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.997480    6.650530   16.311054    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294850    1.467112   14.184543    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579909    3.702941   14.186915    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167763    4.443792   16.258775    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585951    2.199422   16.306769    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156294    5.929213   14.184119    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439700    8.147724   14.181881    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716638    8.879237   16.273587    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430228    6.664861   16.306224    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145146    8.876720   16.274379    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352918    1.816330   19.727366    ( 0.0000,  0.0000,  0.0000)
  49 H      7.575153    2.663570   18.595492    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137880    2.368115   20.114395    ( 0.0000,  0.0000,  0.0000)
  51 H      3.085570    4.542211   19.682683    ( 0.0000,  0.0000,  0.0000)
  52 H      4.238889    4.507307   18.579867    ( 0.0000,  0.0000,  0.0000)
  53 H      0.887965    4.017925   19.669334    ( 0.0000,  0.0000,  0.0000)
  54 H      1.508268    4.913934   18.526917    ( 0.0000,  0.0000,  0.0000)
  55 H      4.717734    1.439579   20.042200    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650833    3.188834   20.038962    ( 0.0000,  0.0000,  0.0000)
  57 H      0.413693    6.185328   19.667569    ( 0.0000,  0.0000,  0.0000)
  58 H      7.583915    6.662136   18.577458    ( 0.0000,  0.0000,  0.0000)
  59 H      6.769748    6.725626   19.989319    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061444    9.046670   19.669002    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211881    8.906892   18.580234    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805797    8.470189   19.707711    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366745    9.359928   18.543578    ( 0.0000,  0.0000,  0.0000)
  64 H      4.868588    5.949548   20.284921    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848123    7.530727   20.278046    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685734    2.557848   19.598051    ( 0.0000,  0.0000,  0.0000)
  67 O      4.101254    4.445336   19.581193    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344467    0.405563   19.555810    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151201    2.318201   20.427462    ( 0.0000,  0.0000,  0.0000)
  70 O      7.732020    6.728901   19.569813    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074434    8.979436   19.580727    ( 0.0000,  0.0000,  0.0000)
  72 O      1.464130    4.852931   19.542473    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359408    6.746732   20.635861    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856564    1.480570   14.197594    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147314    3.694230   14.185289    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446764    1.480333   14.203603    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723072    3.694100   14.182457    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997529    4.439227   16.334574    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.699931    2.193794   16.330034    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414882    4.442539   16.250096    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144539    2.202574   16.295077    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438874    5.931967   14.190978    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721659    8.148314   14.191019    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.002829    5.907820   14.211828    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288357    8.151468   14.183869    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289495    6.650706   16.281651    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997446    8.847862   16.297127    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711199    6.652327   16.312911    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004845    1.463355   14.186336    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291045    3.698713   14.179907    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879426    4.446173   16.279386    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296835    2.194969   16.306138    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869650    5.926320   14.188915    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151449    8.149322   14.177482    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429226    8.880031   16.276269    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145235    6.670685   16.297433    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856735    8.880169   16.261374    ( 0.0000,  0.0000,  0.0000)
 122 H      8.181213    1.663826   19.681655    ( 0.0000,  0.0000,  0.0000)
 123 H     15.032911    2.674789   18.631118    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626500    2.513736   20.207931    ( 0.0000,  0.0000,  0.0000)
 125 H     10.182332    4.627856   19.886590    ( 0.0000,  0.0000,  0.0000)
 126 H     11.620069    4.507637   18.538608    ( 0.0000,  0.0000,  0.0000)
 127 H      8.637690    3.838371   19.991207    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309143    1.605395   20.115172    ( 0.0000,  0.0000,  0.0000)
 129 H     12.026358    3.592491   19.906007    ( 0.0000,  0.0000,  0.0000)
 130 H      8.615131    5.523764   19.941115    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096773    7.047413   18.553688    ( 0.0000,  0.0000,  0.0000)
 132 H     13.830946    6.716477   20.074787    ( 0.0000,  0.0000,  0.0000)
 133 H     10.747538    8.923199   19.654855    ( 0.0000,  0.0000,  0.0000)
 134 H     11.916302    8.895414   18.580341    ( 0.0000,  0.0000,  0.0000)
 135 H      8.515916    8.258399   19.677453    ( 0.0000,  0.0000,  0.0000)
 136 H      9.063368    9.175460   18.523553    ( 0.0000,  0.0000,  0.0000)
 137 H     12.354530    5.800024   20.025453    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346015    7.512592   20.092567    ( 0.0000,  0.0000,  0.0000)
 139 O     15.229348    2.665607   19.620064    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561537    4.529681   19.547679    ( 0.0000,  0.0000,  0.0000)
 141 O      9.037755    0.220307   19.538233    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641971    2.493936   20.447348    ( 0.0000,  0.0000,  0.0000)
 143 O     15.212650    6.990917   19.562331    ( 0.0000,  0.0000,  0.0000)
 144 O     11.763283    8.889414   19.581591    ( 0.0000,  0.0000,  0.0000)
 145 O      9.167772    4.681251   20.258189    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831870    6.644464   20.435999    ( 0.0000,  0.0000,  0.0000)
 147 H      6.308787    2.924334   17.234089    ( 0.0000,  0.0000,  0.0000)
 148 H     14.009356    2.923705   17.217306    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:18:34  -3.99   +inf  -544.358298    3             
iter:   2  11:19:23  -4.60  -3.23  -544.351235    3             
iter:   3  11:20:13  -5.38  -3.34  -544.344475    2             
iter:   4  11:21:02  -5.24  -3.64  -544.342363    3             
iter:   5  11:21:51  -5.62  -3.83  -544.341911    3             
iter:   6  11:22:41  -5.71  -3.87  -544.341602    3             
iter:   7  11:23:30  -6.19  -4.06  -544.341709    2             
iter:   8  11:24:19  -6.27  -4.19  -544.341533    2             
iter:   9  11:25:09  -6.75  -4.38  -544.341569    2             
iter:  10  11:25:58  -7.39  -4.36  -544.341500    2             
iter:  11  11:26:48  -7.33  -4.51  -544.341465    2             
iter:  12  11:27:37  -7.16  -4.61  -544.341429    2             
iter:  13  11:28:26  -8.40  -4.80  -544.341431    2             

Converged after 13 iterations.

Dipole moment: (94.130580, -19.224911, 0.994645) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.517080
Potential:     +915.370854
External:        +0.000000
XC:            -256.561627
Entropy (-ST):   -1.013350
Local:          +21.873097
--------------------------
Free energy:   -544.848106
Extrapolated:  -544.341431

Fermi level: -1.90351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02193    0.38285
  0   593     -1.97548    0.33626
  0   594     -1.88974    0.23281
  0   595     -1.86681    0.20463

  1   592     -2.03174    0.39142
  1   593     -2.02383    0.38454
  1   594     -1.98378    0.34527
  1   595     -1.85550    0.19111


No gap

Forces in eV/Ang:
  0 Cu    0.00190   -0.00715    0.03326
  1 Cu   -0.00817    0.00198    0.05400
  2 Cu   -0.00013   -0.00564    0.03772
  3 Cu    0.00218    0.00253    0.03191
  4 Cu   -0.00710   -0.01666   -0.07496
  5 Cu   -0.00215    0.01829    0.04653
  6 Cu   -0.00626   -0.00895   -0.05036
  7 Cu   -0.02212   -0.01259   -0.06999
  8 Cu   -0.00739   -0.00057    0.00718
  9 Cu    0.00296   -0.00323    0.00480
 10 Cu    0.00207   -0.00535    0.00287
 11 Cu    0.00326   -0.00440    0.00325
 12 Cu   -0.00057   -0.00239    0.00046
 13 Cu   -0.00305    0.00362    0.00323
 14 Cu    0.00123    0.00032   -0.00157
 15 Cu   -0.01422   -0.00305   -0.00054
 16 Cu   -0.00034    0.00480    0.04882
 17 Cu    0.00898   -0.00012    0.03865
 18 Cu    0.00616   -0.00019    0.03453
 19 Cu   -0.00988   -0.00034    0.03984
 20 Cu   -0.01681   -0.04118   -0.01361
 21 Cu   -0.00345    0.00975   -0.05197
 22 Cu   -0.01613    0.01816   -0.05758
 23 Cu   -0.00271   -0.00353    0.00500
 24 Cu    0.00023    0.00225   -0.00245
 25 Cu    0.00223   -0.00057   -0.00007
 26 Cu    0.00634    0.00210   -0.00074
 27 Cu    0.00662    0.00360    0.00583
 28 Cu    0.00841   -0.00143    0.00548
 29 Cu    0.01038    0.00284    0.00015
 30 Cu    0.00145   -0.00316    0.04987
 31 Cu    0.00786    0.00002    0.04531
 32 Cu    0.00632    0.00128   -0.10082
 33 Cu    0.00315   -0.01779   -0.09051
 34 Cu    0.00067    0.00288   -0.00122
 35 Cu    0.00067   -0.00247   -0.00401
 36 Cu   -0.00280    0.00247    0.00107
 37 Cu   -0.00523    0.00009    0.00765
 38 Cu   -0.00309    0.00095    0.04068
 39 Cu    0.00268    0.00895    0.05539
 40 Cu   -0.00994    0.00003   -0.07245
 41 Cu    0.00018   -0.00962   -0.05977
 42 Cu    0.00270    0.00782   -0.03242
 43 Cu    0.00051   -0.00242    0.00344
 44 Cu   -0.00070   -0.00806    0.00537
 45 Cu    0.00203    0.00249    0.00485
 46 Cu   -0.00020   -0.00066   -0.00124
 47 Cu   -0.00511    0.00523   -0.00536
 48 H     0.00262    0.00181    0.00100
 49 H     0.00482   -0.02938    0.03365
 50 H     0.00311    0.00025   -0.00526
 51 H     0.01138    0.00301   -0.00247
 52 H     0.00773   -0.00179    0.01011
 53 H     0.00818    0.02204    0.00684
 54 H     0.00809    0.00839    0.06619
 55 H    -0.01114   -0.00717   -0.00717
 56 H    -0.02756    0.05863   -0.03775
 57 H    -0.00845    0.01077    0.00262
 58 H    -0.02717    0.00460   -0.10172
 59 H    -0.04245    0.00861    0.02034
 60 H     0.04076   -0.00613   -0.00342
 61 H    -0.00404    0.00203    0.02909
 62 H    -0.01715   -0.01129   -0.00137
 63 H    -0.00672    0.00649   -0.01599
 64 H    -0.01435   -0.01782   -0.00261
 65 H    -0.03436    0.02961   -0.01241
 66 O     0.02859   -0.01686   -0.02020
 67 O    -0.00112    0.01394   -0.00661
 68 O     0.01778    0.02863    0.03461
 69 O     0.06429   -0.09316    0.05319
 70 O     0.09590    0.00402    0.12660
 71 O    -0.05202    0.00630   -0.02666
 72 O    -0.04412   -0.00658   -0.08852
 73 O     0.02708   -0.02237    0.02420
 74 Cu    0.00361   -0.00496    0.03575
 75 Cu   -0.00824    0.00073    0.05248
 76 Cu   -0.00194   -0.00548    0.03923
 77 Cu    0.00124    0.00266    0.02963
 78 Cu   -0.02135   -0.01489   -0.06839
 79 Cu   -0.00122    0.02180    0.03479
 80 Cu   -0.00750   -0.02034   -0.06727
 81 Cu   -0.02364   -0.01051   -0.07226
 82 Cu   -0.00707   -0.00001   -0.00064
 83 Cu    0.00441   -0.00362   -0.00540
 84 Cu    0.00457   -0.00496    0.00259
 85 Cu    0.00530   -0.00118   -0.00118
 86 Cu    0.00114    0.00167   -0.00442
 87 Cu   -0.00884   -0.00068   -0.00228
 88 Cu    0.00071    0.00129    0.00268
 89 Cu   -0.01788   -0.00710    0.00152
 90 Cu   -0.00134    0.00292    0.04955
 91 Cu    0.00937    0.00100    0.03935
 92 Cu    0.00543    0.00133    0.03627
 93 Cu   -0.00951   -0.00096    0.04390
 94 Cu   -0.01328   -0.03916   -0.00325
 95 Cu    0.00032    0.01335   -0.05654
 96 Cu   -0.02054    0.01848   -0.07023
 97 Cu    0.00180   -0.00149   -0.00077
 98 Cu    0.00595    0.00206   -0.00166
 99 Cu    0.00539    0.00100    0.00012
100 Cu    0.00564    0.00055   -0.00090
101 Cu    0.00395    0.00123   -0.00284
102 Cu    0.00450   -0.00611    0.00144
103 Cu    0.01021    0.00488   -0.00406
104 Cu   -0.00023   -0.00175    0.05042
105 Cu    0.00746    0.00050    0.04336
106 Cu    0.00891   -0.00239   -0.08625
107 Cu   -0.00117   -0.00786   -0.08201
108 Cu    0.00388    0.00051   -0.00263
109 Cu    0.00382    0.00143    0.00191
110 Cu   -0.00649    0.00256    0.00070
111 Cu    0.00086   -0.00330    0.00198
112 Cu   -0.00301    0.00182    0.03939
113 Cu    0.00118    0.00594    0.05438
114 Cu   -0.00954   -0.01278   -0.07153
115 Cu    0.00378   -0.00835   -0.06689
116 Cu    0.00158    0.00441   -0.02539
117 Cu   -0.00122   -0.00040   -0.00469
118 Cu    0.00336   -0.00614    0.00409
119 Cu   -0.00233   -0.00037   -0.00221
120 Cu   -0.00073    0.00150    0.00140
121 Cu   -0.00519    0.00547   -0.00004
122 H     0.00096   -0.00793    0.00818
123 H     0.00480    0.01376    0.02006
124 H    -0.00724   -0.00194    0.00070
125 H     0.04868   -0.00413   -0.03252
126 H     0.00076   -0.00145    0.00790
127 H     0.01269    0.01686   -0.00128
128 H    -0.00743   -0.02520   -0.01027
129 H    -0.00254    0.00194   -0.01298
130 H    -0.02883    0.02620   -0.02532
131 H    -0.00555   -0.00019   -0.01650
132 H    -0.03018    0.00116    0.00690
133 H    -0.02628   -0.00313    0.00361
134 H    -0.00430   -0.00320   -0.00284
135 H     0.01885    0.00833   -0.01055
136 H     0.01013   -0.01414    0.03229
137 H     0.01623    0.02733    0.02881
138 H     0.01786   -0.02159    0.00890
139 O    -0.01338    0.01395   -0.01520
140 O    -0.00817   -0.00018    0.00223
141 O    -0.00012   -0.01696   -0.02362
142 O     0.01366    0.03295    0.00610
143 O     0.01029   -0.01571    0.02697
144 O     0.04673    0.00310    0.00608
145 O    -0.09773   -0.08629    0.04837
146 O    -0.01412    0.00045   -0.05370
147 H     0.00031    0.00815   -0.00239
148 H     0.00098    0.00735    0.00091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146336    1.478093   14.199600    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440639    3.692752   14.180651    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738123    1.480507   14.203168    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011437    3.696673   14.188687    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284950    4.441512   16.348086    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991732    2.197428   16.333277    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698789    4.441872   16.269669    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433803    2.199544   16.293096    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.724828    5.929691   14.193228    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010046    8.146560   14.190070    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289217    5.907167   14.209822    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577196    8.152628   14.178116    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575856    6.653733   16.263495    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282966    8.853047   16.284608    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.997365    6.650522   16.311153    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294966    1.467221   14.184693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579991    3.703358   14.187073    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168053    4.443822   16.258486    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586298    2.199581   16.307610    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156341    5.928985   14.184083    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439602    8.147699   14.181858    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716711    8.878889   16.273470    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430222    6.665012   16.306297    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145129    8.876767   16.274611    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352869    1.814516   19.727518    ( 0.0000,  0.0000,  0.0000)
  49 H      7.575829    2.665482   18.595042    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137474    2.368833   20.113733    ( 0.0000,  0.0000,  0.0000)
  51 H      3.084466    4.542055   19.682884    ( 0.0000,  0.0000,  0.0000)
  52 H      4.237930    4.507247   18.579485    ( 0.0000,  0.0000,  0.0000)
  53 H      0.886211    4.017031   19.669822    ( 0.0000,  0.0000,  0.0000)
  54 H      1.506077    4.912975   18.527553    ( 0.0000,  0.0000,  0.0000)
  55 H      4.717925    1.439630   20.041892    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650278    3.188663   20.038637    ( 0.0000,  0.0000,  0.0000)
  57 H      0.412942    6.185104   19.667089    ( 0.0000,  0.0000,  0.0000)
  58 H      7.583751    6.666702   18.576341    ( 0.0000,  0.0000,  0.0000)
  59 H      6.770427    6.727899   19.989272    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062151    9.046714   19.668701    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211986    8.906578   18.580451    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805952    8.469793   19.707591    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366763    9.359529   18.543377    ( 0.0000,  0.0000,  0.0000)
  64 H      4.868888    5.949381   20.284550    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847871    7.530844   20.278185    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685426    2.560024   19.597560    ( 0.0000,  0.0000,  0.0000)
  67 O      4.100394    4.445523   19.581329    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345155    0.405665   19.556084    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151292    2.317478   20.428313    ( 0.0000,  0.0000,  0.0000)
  70 O      7.733546    6.732257   19.569821    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074312    8.979927   19.580580    ( 0.0000,  0.0000,  0.0000)
  72 O      1.461266    4.852733   19.542160    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359520    6.746546   20.635666    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856483    1.480661   14.197581    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147347    3.693961   14.185197    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446682    1.480149   14.203596    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723209    3.694050   14.182161    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997580    4.439696   16.334581    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.699253    2.193496   16.330124    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414788    4.442281   16.249746    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144627    2.202480   16.295558    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438600    5.932025   14.190898    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721745    8.148263   14.190938    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.002699    5.907693   14.211811    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288768    8.151312   14.183903    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289686    6.650596   16.281585    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997549    8.847767   16.297291    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711061    6.652262   16.313173    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004921    1.463256   14.186419    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291152    3.699156   14.179845    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879544    4.445968   16.279482    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297349    2.194985   16.306545    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869771    5.925976   14.189056    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151245    8.149356   14.177544    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429168    8.879908   16.276242    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145115    6.671021   16.297780    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856768    8.880036   16.262048    ( 0.0000,  0.0000,  0.0000)
 122 H      8.182259    1.667003   19.681705    ( 0.0000,  0.0000,  0.0000)
 123 H     15.032558    2.672467   18.630908    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625663    2.513978   20.207515    ( 0.0000,  0.0000,  0.0000)
 125 H     10.184354    4.628901   19.886983    ( 0.0000,  0.0000,  0.0000)
 126 H     11.619893    4.506344   18.538937    ( 0.0000,  0.0000,  0.0000)
 127 H      8.638012    3.840997   19.991383    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309161    1.605052   20.115401    ( 0.0000,  0.0000,  0.0000)
 129 H     12.026671    3.591693   19.906463    ( 0.0000,  0.0000,  0.0000)
 130 H      8.616997    5.526248   19.941732    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096524    7.047816   18.553442    ( 0.0000,  0.0000,  0.0000)
 132 H     13.830764    6.716944   20.074878    ( 0.0000,  0.0000,  0.0000)
 133 H     10.748291    8.924119   19.654726    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917427    8.895531   18.580317    ( 0.0000,  0.0000,  0.0000)
 135 H      8.517339    8.261470   19.677530    ( 0.0000,  0.0000,  0.0000)
 136 H      9.065446    9.178463   18.523920    ( 0.0000,  0.0000,  0.0000)
 137 H     12.354838    5.800800   20.025630    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346572    7.512560   20.092872    ( 0.0000,  0.0000,  0.0000)
 139 O     15.228926    2.663927   19.620035    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561385    4.529253   19.548347    ( 0.0000,  0.0000,  0.0000)
 141 O      9.038691    0.223950   19.538661    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641676    2.493873   20.446788    ( 0.0000,  0.0000,  0.0000)
 143 O     15.212190    6.991180   19.562611    ( 0.0000,  0.0000,  0.0000)
 144 O     11.764600    8.889576   19.581609    ( 0.0000,  0.0000,  0.0000)
 145 O      9.168005    4.682740   20.259199    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831748    6.644944   20.435835    ( 0.0000,  0.0000,  0.0000)
 147 H      6.308112    2.924794   17.233378    ( 0.0000,  0.0000,  0.0000)
 148 H     14.008830    2.924189   17.216762    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:51  -4.98   +inf  -544.342528    2             
iter:   2  11:30:40  -6.01  -3.90  -544.342130    2             
iter:   3  11:31:30  -6.59  -3.97  -544.341828    2             
iter:   4  11:32:19  -6.01  -4.13  -544.341790    2             
iter:   5  11:33:08  -6.64  -4.28  -544.341722    2             
iter:   6  11:33:58  -6.56  -4.39  -544.341630    2             
iter:   7  11:34:47  -7.20  -4.58  -544.341631    2             
iter:   8  11:35:37  -7.26  -4.65  -544.341637    2             
iter:   9  11:36:26  -7.85  -4.88  -544.341644    2             

Converged after 9 iterations.

Dipole moment: (94.064601, -19.235261, 0.991932) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.970619
Potential:     +915.750553
External:        +0.000000
XC:            -256.486705
Entropy (-ST):   -1.013276
Local:          +21.871766
--------------------------
Free energy:   -544.848282
Extrapolated:  -544.341644

Fermi level: -1.90455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02302    0.38289
  0   593     -1.97648    0.33622
  0   594     -1.89082    0.23286
  0   595     -1.86778    0.20455

  1   592     -2.03281    0.39144
  1   593     -2.02489    0.38456
  1   594     -1.98478    0.34523
  1   595     -1.85658    0.19115


No gap

Forces in eV/Ang:
  0 Cu    0.00166   -0.00678    0.03348
  1 Cu   -0.00800    0.00186    0.05402
  2 Cu   -0.00037   -0.00561    0.03784
  3 Cu    0.00191    0.00244    0.03199
  4 Cu   -0.00760   -0.01651   -0.07495
  5 Cu   -0.00236    0.01833    0.04671
  6 Cu   -0.00547   -0.00903   -0.05029
  7 Cu   -0.02208   -0.01227   -0.06996
  8 Cu   -0.00577   -0.00167    0.00824
  9 Cu    0.00415   -0.00307    0.00439
 10 Cu    0.00110   -0.00455    0.00454
 11 Cu    0.00119   -0.00491    0.00481
 12 Cu   -0.00278   -0.00355   -0.00151
 13 Cu   -0.00157    0.00294    0.00334
 14 Cu    0.00037    0.00234    0.00330
 15 Cu   -0.01240   -0.00371    0.00052
 16 Cu   -0.00003    0.00446    0.04905
 17 Cu    0.00918    0.00008    0.03886
 18 Cu    0.00593   -0.00041    0.03501
 19 Cu   -0.00965   -0.00020    0.03998
 20 Cu   -0.01608   -0.04135   -0.01257
 21 Cu   -0.00417    0.00989   -0.05193
 22 Cu   -0.01549    0.01838   -0.05752
 23 Cu   -0.00076   -0.00333    0.00615
 24 Cu    0.00126    0.00121   -0.00094
 25 Cu    0.00320    0.00254    0.00212
 26 Cu    0.00414    0.00225    0.00155
 27 Cu    0.00544    0.00322    0.00535
 28 Cu    0.00715    0.00187    0.00372
 29 Cu    0.00769    0.00278   -0.00049
 30 Cu    0.00180   -0.00289    0.04968
 31 Cu    0.00796   -0.00022    0.04550
 32 Cu    0.00663    0.00130   -0.10065
 33 Cu    0.00356   -0.01734   -0.09082
 34 Cu    0.00188    0.00240    0.00102
 35 Cu    0.00164   -0.00635   -0.00298
 36 Cu   -0.00370    0.00319    0.00225
 37 Cu   -0.00662   -0.00255    0.00352
 38 Cu   -0.00338    0.00088    0.04119
 39 Cu    0.00210    0.00903    0.05613
 40 Cu   -0.00983   -0.00059   -0.07250
 41 Cu   -0.00057   -0.00992   -0.05903
 42 Cu    0.00231    0.00769   -0.03230
 43 Cu    0.00116   -0.00024    0.00356
 44 Cu   -0.00023   -0.00788    0.00639
 45 Cu    0.00048    0.00397    0.00562
 46 Cu   -0.00047   -0.00238    0.00145
 47 Cu   -0.00272    0.00390   -0.00256
 48 H    -0.00037    0.00711    0.00085
 49 H     0.00326   -0.02473    0.03044
 50 H     0.00590   -0.00216   -0.00376
 51 H     0.01799    0.00237   -0.00316
 52 H     0.00288   -0.00238    0.02539
 53 H     0.00458    0.02001    0.00614
 54 H     0.00570    0.00782    0.03680
 55 H    -0.01135   -0.01446   -0.00711
 56 H    -0.01886    0.04160   -0.02380
 57 H    -0.01086    0.01261    0.00464
 58 H    -0.01528    0.01193   -0.05616
 59 H    -0.02099    0.00817    0.01479
 60 H     0.01347   -0.00362    0.00036
 61 H    -0.00102    0.00101    0.02182
 62 H    -0.00462    0.00599   -0.00221
 63 H    -0.00519    0.00718   -0.00243
 64 H    -0.01318   -0.01908   -0.00480
 65 H    -0.02776    0.01948   -0.00792
 66 O     0.00818   -0.01791   -0.02023
 67 O    -0.01140    0.01046   -0.02658
 68 O    -0.00628   -0.00096    0.01415
 69 O     0.05044   -0.04810    0.03263
 70 O     0.04857   -0.03260    0.07149
 71 O    -0.01232   -0.00211   -0.02035
 72 O    -0.01489   -0.01864   -0.04124
 73 O     0.02210   -0.00641    0.01861
 74 Cu    0.00346   -0.00481    0.03610
 75 Cu   -0.00805    0.00037    0.05233
 76 Cu   -0.00187   -0.00523    0.03937
 77 Cu    0.00095    0.00221    0.02985
 78 Cu   -0.02212   -0.01536   -0.06867
 79 Cu   -0.00119    0.02173    0.03489
 80 Cu   -0.00677   -0.02068   -0.06809
 81 Cu   -0.02398   -0.01061   -0.07260
 82 Cu   -0.00660   -0.00035    0.00438
 83 Cu    0.00400   -0.00335   -0.00326
 84 Cu    0.00286   -0.00476    0.00374
 85 Cu    0.00355   -0.00167    0.00137
 86 Cu    0.00150   -0.00130   -0.00036
 87 Cu   -0.00444    0.00087    0.00003
 88 Cu    0.00175    0.00271    0.00761
 89 Cu   -0.01858   -0.00772   -0.00095
 90 Cu   -0.00089    0.00287    0.04960
 91 Cu    0.00938    0.00107    0.03962
 92 Cu    0.00535    0.00129    0.03658
 93 Cu   -0.00920   -0.00063    0.04403
 94 Cu   -0.01255   -0.03941   -0.00319
 95 Cu    0.00006    0.01393   -0.05715
 96 Cu   -0.01978    0.01921   -0.07118
 97 Cu    0.00179   -0.00130    0.00187
 98 Cu    0.00488    0.00131    0.00020
 99 Cu    0.00546    0.00372    0.00042
100 Cu    0.00399    0.00015   -0.00083
101 Cu    0.00399    0.00105    0.00231
102 Cu    0.00269   -0.00592    0.00274
103 Cu    0.01027    0.00526   -0.00342
104 Cu   -0.00003   -0.00181    0.05019
105 Cu    0.00756    0.00045    0.04331
106 Cu    0.00921   -0.00269   -0.08673
107 Cu   -0.00139   -0.00782   -0.08161
108 Cu    0.00386    0.00147   -0.00141
109 Cu    0.00356   -0.00204    0.00268
110 Cu   -0.00347    0.00098   -0.00015
111 Cu   -0.00515    0.00005    0.00369
112 Cu   -0.00320    0.00163    0.04004
113 Cu    0.00103    0.00634    0.05499
114 Cu   -0.00931   -0.01343   -0.07102
115 Cu    0.00317   -0.00794   -0.06631
116 Cu    0.00098    0.00445   -0.02513
117 Cu   -0.00146    0.00170   -0.00326
118 Cu    0.00434   -0.00598    0.00631
119 Cu   -0.00230    0.00021    0.00063
120 Cu    0.00306   -0.00057   -0.00050
121 Cu   -0.00368    0.00931   -0.00061
122 H    -0.00037   -0.00779    0.00854
123 H     0.00653    0.01075    0.02524
124 H     0.01181   -0.00312   -0.00355
125 H     0.02796   -0.00590   -0.02163
126 H    -0.00300   -0.00080    0.01990
127 H     0.00097    0.01004   -0.00639
128 H    -0.01117   -0.03055   -0.01308
129 H    -0.00716   -0.00073   -0.00903
130 H    -0.03025    0.02156   -0.02573
131 H    -0.00492    0.00196   -0.00124
132 H    -0.02365    0.00131    0.00509
133 H    -0.00687   -0.00162    0.00243
134 H    -0.00326   -0.00333   -0.00273
135 H     0.02237    0.01970   -0.01029
136 H     0.01199   -0.00733    0.03582
137 H     0.01117    0.02085    0.02500
138 H     0.00523   -0.00354    0.00123
139 O     0.00213    0.01165   -0.02263
140 O     0.00449   -0.00028   -0.01789
141 O     0.00371   -0.04005   -0.03789
142 O    -0.00617    0.03753    0.02506
143 O     0.01621   -0.01292    0.00004
144 O     0.01222   -0.00127    0.00055
145 O    -0.03787   -0.06083    0.02359
146 O     0.00378   -0.01782   -0.02923
147 H     0.00046    0.00624    0.00032
148 H     0.00226    0.00694    0.00081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146201    1.477218   14.201247    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441242    3.692846   14.181330    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738387    1.480339   14.204158    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010922    3.696033   14.189879    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284449    4.441466   16.347583    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993347    2.198476   16.333159    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699661    4.443029   16.271881    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433160    2.198796   16.292823    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726402    5.929550   14.194119    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010555    8.146833   14.190413    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290232    5.908517   14.210333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576048    8.153575   14.177888    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576169    6.654498   16.263394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283689    8.853833   16.284343    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998710    6.650952   16.311195    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295008    1.467020   14.184613    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579977    3.701134   14.186428    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167040    4.443883   16.260068    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584099    2.198885   16.305059    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156400    5.929733   14.184620    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440151    8.146995   14.182732    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716890    8.880355   16.274639    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430499    6.664219   16.306875    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145214    8.877036   16.273887    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353248    1.821996   19.726410    ( 0.0000,  0.0000,  0.0000)
  49 H      7.569890    2.653589   18.596749    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140673    2.365385   20.115045    ( 0.0000,  0.0000,  0.0000)
  51 H      3.089540    4.543175   19.681361    ( 0.0000,  0.0000,  0.0000)
  52 H      4.242852    4.507071   18.581322    ( 0.0000,  0.0000,  0.0000)
  53 H      0.892704    4.021473   19.668490    ( 0.0000,  0.0000,  0.0000)
  54 H      1.515595    4.917796   18.528538    ( 0.0000,  0.0000,  0.0000)
  55 H      4.716056    1.438284   20.043123    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651097    3.192513   20.038662    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414960    6.186636   19.669553    ( 0.0000,  0.0000,  0.0000)
  58 H      7.581606    6.651026   18.575553    ( 0.0000,  0.0000,  0.0000)
  59 H      6.765999    6.720141   19.990756    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061141    9.045664   19.669947    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211535    8.907592   18.580920    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803781    8.471222   19.708156    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365891    9.361827   18.542676    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866929    5.948315   20.285889    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847208    7.530744   20.277388    ( 0.0000,  0.0000,  0.0000)
  66 O      7.684174    2.548351   19.598211    ( 0.0000,  0.0000,  0.0000)
  67 O      4.103624    4.445299   19.580675    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342175    0.406337   19.557479    ( 0.0000,  0.0000,  0.0000)
  69 O      5.153340    2.316308   20.427984    ( 0.0000,  0.0000,  0.0000)
  70 O      7.731118    6.717997   19.574848    ( 0.0000,  0.0000,  0.0000)
  71 O      4.072776    8.977397   19.579773    ( 0.0000,  0.0000,  0.0000)
  72 O      1.471279    4.854277   19.539421    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359878    6.747094   20.637608    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856143    1.480323   14.198758    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147855    3.694375   14.185317    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447421    1.480145   14.204226    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723205    3.693956   14.183387    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997498    4.438232   16.334233    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.701294    2.194483   16.329589    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415563    4.443426   16.251653    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142440    2.201700   16.293908    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439929    5.931676   14.191551    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722256    8.148635   14.191360    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003750    5.908735   14.212002    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.287876    8.151912   14.183738    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289778    6.651041   16.282378    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997803    8.847283   16.297307    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712617    6.653122   16.312287    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005369    1.463768   14.186320    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291264    3.697202   14.180561    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879275    4.446835   16.279394    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294703    2.195113   16.305965    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869265    5.927360   14.188310    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152600    8.148634   14.178133    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429537    8.880134   16.276662    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146086    6.669650   16.297013    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856429    8.881641   16.259583    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176588    1.652176   19.681167    ( 0.0000,  0.0000,  0.0000)
 123 H     15.034643    2.683886   18.631847    ( 0.0000,  0.0000,  0.0000)
 124 H     13.629004    2.513060   20.207963    ( 0.0000,  0.0000,  0.0000)
 125 H     10.180566    4.623032   19.881450    ( 0.0000,  0.0000,  0.0000)
 126 H     11.622763    4.510411   18.537053    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636440    3.830900   19.987475    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308606    1.605710   20.114126    ( 0.0000,  0.0000,  0.0000)
 129 H     12.025804    3.592891   19.904465    ( 0.0000,  0.0000,  0.0000)
 130 H      8.606745    5.517738   19.935497    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096734    7.046410   18.553470    ( 0.0000,  0.0000,  0.0000)
 132 H     13.828537    6.714772   20.075177    ( 0.0000,  0.0000,  0.0000)
 133 H     10.742450    8.920620   19.655667    ( 0.0000,  0.0000,  0.0000)
 134 H     11.911440    8.894856   18.580915    ( 0.0000,  0.0000,  0.0000)
 135 H      8.512200    8.251219   19.675900    ( 0.0000,  0.0000,  0.0000)
 136 H      9.057013    9.166052   18.523754    ( 0.0000,  0.0000,  0.0000)
 137 H     12.354648    5.799074   20.026649    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345276    7.510179   20.092729    ( 0.0000,  0.0000,  0.0000)
 139 O     15.229610    2.673314   19.619110    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562064    4.530873   19.544772    ( 0.0000,  0.0000,  0.0000)
 141 O      9.034925    0.206961   19.534380    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643350    2.494511   20.450076    ( 0.0000,  0.0000,  0.0000)
 143 O     15.214686    6.989227   19.562675    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761585    8.888932   19.580630    ( 0.0000,  0.0000,  0.0000)
 145 O      9.164915    4.668932   20.254498    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832246    6.643843   20.432338    ( 0.0000,  0.0000,  0.0000)
 147 H      6.309967    2.924711   17.235334    ( 0.0000,  0.0000,  0.0000)
 148 H     14.010479    2.923965   17.218231    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:37:51  -3.69   +inf  -544.360285    3             
iter:   2  11:38:40  -4.56  -3.18  -544.352187    3             
iter:   3  11:39:30  -5.27  -3.27  -544.345754    2             
iter:   4  11:40:19  -4.74  -3.48  -544.343052    3             
iter:   5  11:41:08  -5.56  -3.68  -544.341622    3             
iter:   6  11:41:58  -5.62  -3.80  -544.341112    3             
iter:   7  11:42:47  -5.93  -3.92  -544.341242    2             
iter:   8  11:43:36  -6.09  -4.08  -544.341242    2             
iter:   9  11:44:26  -6.49  -4.32  -544.341078    2             
iter:  10  11:45:15  -6.97  -4.31  -544.340957    2             
iter:  11  11:46:04  -7.10  -4.52  -544.340919    2             
iter:  12  11:46:54  -6.85  -4.56  -544.340897    2             
iter:  13  11:47:43  -7.97  -4.61  -544.340901    2             

Converged after 13 iterations.

Dipole moment: (94.265646, -19.081531, 0.995591) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.520981
Potential:     +915.393554
External:        +0.000000
XC:            -256.574541
Entropy (-ST):   -1.013508
Local:          +21.867821
--------------------------
Free energy:   -544.847655
Extrapolated:  -544.340901

Fermi level: -1.90357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02154    0.38245
  0   593     -1.97573    0.33648
  0   594     -1.88977    0.23279
  0   595     -1.86699    0.20478

  1   592     -2.03178    0.39141
  1   593     -2.02409    0.38473
  1   594     -1.98383    0.34527
  1   595     -1.85571    0.19130


No gap

Forces in eV/Ang:
  0 Cu    0.00184   -0.00726    0.03222
  1 Cu   -0.00772    0.00191    0.05319
  2 Cu   -0.00080   -0.00608    0.03627
  3 Cu    0.00183    0.00263    0.03092
  4 Cu   -0.00667   -0.01687   -0.07363
  5 Cu   -0.00251    0.01804    0.05013
  6 Cu   -0.00756   -0.00928   -0.05197
  7 Cu   -0.02202   -0.01229   -0.07025
  8 Cu   -0.00351    0.00149   -0.00294
  9 Cu   -0.00096   -0.00248    0.00428
 10 Cu    0.00006   -0.00563   -0.00125
 11 Cu    0.00772    0.00106   -0.00278
 12 Cu    0.00479   -0.00011   -0.00134
 13 Cu   -0.01140   -0.00038    0.00476
 14 Cu   -0.00566   -0.00418   -0.00680
 15 Cu   -0.01010    0.00341    0.00043
 16 Cu   -0.00028    0.00460    0.04805
 17 Cu    0.00888    0.00018    0.03803
 18 Cu    0.00596   -0.00021    0.03353
 19 Cu   -0.00974   -0.00024    0.03887
 20 Cu   -0.01674   -0.04095   -0.01498
 21 Cu   -0.00258    0.00892   -0.04971
 22 Cu   -0.01688    0.01747   -0.05777
 23 Cu   -0.00579   -0.00277    0.00057
 24 Cu   -0.00329    0.00161   -0.00154
 25 Cu    0.00094   -0.01026   -0.00302
 26 Cu    0.01205   -0.00255   -0.00316
 27 Cu    0.00752    0.00312    0.00969
 28 Cu    0.00182   -0.00263    0.00444
 29 Cu    0.00532    0.00593   -0.00119
 30 Cu    0.00177   -0.00298    0.04915
 31 Cu    0.00750   -0.00025    0.04468
 32 Cu    0.00685    0.00241   -0.10237
 33 Cu    0.00347   -0.01801   -0.08818
 34 Cu   -0.00402    0.00197   -0.00646
 35 Cu    0.00084    0.01287   -0.00185
 36 Cu    0.00165   -0.00005   -0.00966
 37 Cu    0.00008    0.00605    0.01540
 38 Cu   -0.00383    0.00129    0.03964
 39 Cu    0.00186    0.00889    0.05420
 40 Cu   -0.01039   -0.00047   -0.07198
 41 Cu    0.00011   -0.01016   -0.05846
 42 Cu    0.00252    0.00824   -0.02981
 43 Cu    0.00093   -0.00724    0.00072
 44 Cu   -0.00117   -0.00440    0.00271
 45 Cu    0.00307   -0.00403   -0.00259
 46 Cu    0.00179    0.00537   -0.00277
 47 Cu   -0.00411    0.00174   -0.00165
 48 H    -0.02942    0.04601   -0.00723
 49 H     0.00558   -0.02980    0.01096
 50 H    -0.01045   -0.01094   -0.00829
 51 H    -0.05358    0.00335    0.00597
 52 H     0.01906    0.00086   -0.05687
 53 H     0.01136    0.01812   -0.00626
 54 H     0.00635    0.00941   -0.07779
 55 H     0.02320    0.02593    0.00325
 56 H     0.02502   -0.02760   -0.00357
 57 H     0.03557   -0.03549   -0.00777
 58 H     0.01389    0.02125    0.12951
 59 H    -0.02792   -0.00280    0.03532
 60 H     0.00551   -0.00741   -0.01137
 61 H    -0.00564   -0.00429   -0.02601
 62 H    -0.02778   -0.02748   -0.00256
 63 H    -0.01229   -0.00358    0.07458
 64 H     0.04092    0.05586    0.03434
 65 H    -0.00703    0.00183    0.00569
 66 O     0.03257   -0.05721   -0.01002
 67 O     0.06084   -0.00125    0.06046
 68 O     0.02928    0.06202   -0.06636
 69 O    -0.03413   -0.00704    0.00030
 70 O     0.04266   -0.06247   -0.16418
 71 O    -0.00731    0.01058    0.04476
 72 O    -0.05905   -0.01336    0.09553
 73 O    -0.06523   -0.06654   -0.04706
 74 Cu    0.00391   -0.00534    0.03486
 75 Cu   -0.00757    0.00060    0.05130
 76 Cu   -0.00227   -0.00551    0.03847
 77 Cu    0.00097    0.00217    0.02898
 78 Cu   -0.02033   -0.01515   -0.06750
 79 Cu   -0.00170    0.02144    0.03771
 80 Cu   -0.00735   -0.01895   -0.06801
 81 Cu   -0.02347   -0.01090   -0.07270
 82 Cu   -0.00182    0.00044   -0.01634
 83 Cu    0.00149   -0.00243   -0.00297
 84 Cu    0.00126   -0.00411   -0.00098
 85 Cu    0.00640    0.00146   -0.00782
 86 Cu    0.00289    0.01226   -0.00329
 87 Cu   -0.02077   -0.00668   -0.00395
 88 Cu   -0.00317   -0.00543   -0.00898
 89 Cu   -0.00368    0.00151    0.00131
 90 Cu   -0.00068    0.00350    0.04844
 91 Cu    0.00911    0.00074    0.03834
 92 Cu    0.00612    0.00161    0.03503
 93 Cu   -0.00855   -0.00085    0.04285
 94 Cu   -0.01294   -0.03979   -0.00519
 95 Cu    0.00216    0.01336   -0.05577
 96 Cu   -0.01985    0.01789   -0.06866
 97 Cu   -0.00127   -0.00081   -0.00578
 98 Cu    0.00449    0.00161   -0.00572
 99 Cu    0.00486   -0.00673   -0.00350
100 Cu    0.01084   -0.00224   -0.00076
101 Cu    0.00501   -0.00005   -0.00558
102 Cu    0.00392   -0.00140   -0.00186
103 Cu    0.00685    0.00058   -0.00091
104 Cu    0.00014   -0.00227    0.04891
105 Cu    0.00733    0.00068    0.04182
106 Cu    0.00976   -0.00193   -0.08727
107 Cu   -0.00078   -0.00953   -0.08251
108 Cu    0.00011   -0.00377   -0.00402
109 Cu    0.00563    0.01299   -0.00377
110 Cu   -0.00748   -0.00109   -0.00900
111 Cu    0.01508   -0.00791    0.00149
112 Cu   -0.00359    0.00185    0.03856
113 Cu    0.00125    0.00649    0.05334
114 Cu   -0.00948   -0.01070   -0.07224
115 Cu    0.00481   -0.00849   -0.06665
116 Cu    0.00221    0.00522   -0.02491
117 Cu    0.00054   -0.00741   -0.00121
118 Cu   -0.00223   -0.00227   -0.00131
119 Cu   -0.00223   -0.00021   -0.00751
120 Cu   -0.00262    0.01025    0.00048
121 Cu   -0.00207   -0.00635    0.00203
122 H    -0.00488    0.02147    0.00660
123 H    -0.01007    0.01217   -0.04916
124 H    -0.06508    0.00869    0.01247
125 H     0.00176   -0.02721   -0.01414
126 H     0.00491   -0.00571   -0.03651
127 H    -0.02512   -0.09350   -0.03335
128 H     0.01863    0.03939    0.02080
129 H     0.00305    0.01703   -0.01664
130 H     0.03911   -0.08531    0.04403
131 H     0.00983   -0.01096    0.01298
132 H     0.03859    0.00855   -0.02433
133 H     0.08847   -0.01028   -0.00837
134 H     0.01043   -0.00394   -0.06819
135 H    -0.03872   -0.12094    0.00703
136 H     0.01709   -0.01812   -0.09799
137 H    -0.00421   -0.00828   -0.00236
138 H     0.00179    0.02492   -0.01956
139 O     0.04788   -0.03742    0.06855
140 O    -0.00044   -0.01675    0.07159
141 O     0.06972    0.15932    0.10196
142 O     0.02257   -0.04040   -0.05470
143 O    -0.05402    0.05285   -0.00159
144 O    -0.09127    0.00879    0.09401
145 O    -0.06552    0.23105    0.01173
146 O    -0.05067   -0.02035    0.05878
147 H    -0.00101    0.00869   -0.00444
148 H    -0.00422    0.00820    0.00191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146275    1.477699   14.200342    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440911    3.692794   14.180957    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738241    1.480432   14.203614    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011205    3.696385   14.189224    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284724    4.441491   16.347859    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992459    2.197900   16.333224    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699181    4.442392   16.270665    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433513    2.199207   16.292973    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725536    5.929628   14.193629    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010275    8.146683   14.190224    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289674    5.907775   14.210052    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576679    8.153054   14.178014    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575997    6.654077   16.263450    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283291    8.853401   16.284489    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.997970    6.650716   16.311172    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294985    1.467130   14.184657    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579985    3.702357   14.186783    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167597    4.443850   16.259198    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585308    2.199268   16.306462    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156368    5.929322   14.184325    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439850    8.147382   14.182252    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716792    8.879549   16.273996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430347    6.664655   16.306557    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145167    8.876888   16.274285    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353039    1.817883   19.727019    ( 0.0000,  0.0000,  0.0000)
  49 H      7.573156    2.660128   18.595811    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138914    2.367281   20.114323    ( 0.0000,  0.0000,  0.0000)
  51 H      3.086750    4.542559   19.682198    ( 0.0000,  0.0000,  0.0000)
  52 H      4.240146    4.507168   18.580312    ( 0.0000,  0.0000,  0.0000)
  53 H      0.889134    4.019031   19.669222    ( 0.0000,  0.0000,  0.0000)
  54 H      1.510362    4.915145   18.527996    ( 0.0000,  0.0000,  0.0000)
  55 H      4.717084    1.439024   20.042446    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650647    3.190396   20.038648    ( 0.0000,  0.0000,  0.0000)
  57 H      0.413851    6.185794   19.668198    ( 0.0000,  0.0000,  0.0000)
  58 H      7.582785    6.659645   18.575986    ( 0.0000,  0.0000,  0.0000)
  59 H      6.768434    6.724407   19.989940    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061696    9.046241   19.669262    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211783    8.907034   18.580662    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804975    8.470436   19.707845    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366371    9.360564   18.543062    ( 0.0000,  0.0000,  0.0000)
  64 H      4.868006    5.948901   20.285153    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847572    7.530799   20.277826    ( 0.0000,  0.0000,  0.0000)
  66 O      7.684862    2.554769   19.597853    ( 0.0000,  0.0000,  0.0000)
  67 O      4.101848    4.445422   19.581035    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343814    0.405968   19.556712    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152214    2.316951   20.428165    ( 0.0000,  0.0000,  0.0000)
  70 O      7.732453    6.725838   19.572084    ( 0.0000,  0.0000,  0.0000)
  71 O      4.073620    8.978788   19.580217    ( 0.0000,  0.0000,  0.0000)
  72 O      1.465773    4.853428   19.540927    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359681    6.746793   20.636540    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856330    1.480509   14.198110    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147575    3.694148   14.185251    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447014    1.480147   14.203880    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723207    3.694008   14.182713    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997543    4.439037   16.334425    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.700172    2.193940   16.329883    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415137    4.442797   16.250604    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.143643    2.202129   16.294815    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439199    5.931868   14.191192    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721975    8.148430   14.191128    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003172    5.908162   14.211897    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288367    8.151582   14.183829    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289728    6.650796   16.281942    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997663    8.847549   16.297298    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711762    6.652649   16.312774    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005122    1.463486   14.186375    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291202    3.698276   14.180167    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879423    4.446358   16.279442    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.296158    2.195043   16.306284    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869543    5.926599   14.188720    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151855    8.149031   14.177809    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429334    8.880010   16.276431    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145552    6.670404   16.297435    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856615    8.880759   16.260939    ( 0.0000,  0.0000,  0.0000)
 122 H      8.179706    1.660328   19.681463    ( 0.0000,  0.0000,  0.0000)
 123 H     15.033497    2.677608   18.631331    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627167    2.513565   20.207716    ( 0.0000,  0.0000,  0.0000)
 125 H     10.182649    4.626259   19.884492    ( 0.0000,  0.0000,  0.0000)
 126 H     11.621185    4.508175   18.538089    ( 0.0000,  0.0000,  0.0000)
 127 H      8.637304    3.836452   19.989624    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308911    1.605348   20.114827    ( 0.0000,  0.0000,  0.0000)
 129 H     12.026280    3.592232   19.905564    ( 0.0000,  0.0000,  0.0000)
 130 H      8.612382    5.522417   19.938925    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096619    7.047183   18.553454    ( 0.0000,  0.0000,  0.0000)
 132 H     13.829761    6.715966   20.075012    ( 0.0000,  0.0000,  0.0000)
 133 H     10.745661    8.922544   19.655150    ( 0.0000,  0.0000,  0.0000)
 134 H     11.914731    8.895227   18.580586    ( 0.0000,  0.0000,  0.0000)
 135 H      8.515026    8.256855   19.676796    ( 0.0000,  0.0000,  0.0000)
 136 H      9.061650    9.172876   18.523845    ( 0.0000,  0.0000,  0.0000)
 137 H     12.354752    5.800023   20.026089    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345989    7.511488   20.092808    ( 0.0000,  0.0000,  0.0000)
 139 O     15.229234    2.668153   19.619618    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561691    4.529982   19.546738    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036995    0.216302   19.536734    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642430    2.494160   20.448268    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213314    6.990301   19.562640    ( 0.0000,  0.0000,  0.0000)
 144 O     11.763243    8.889286   19.581169    ( 0.0000,  0.0000,  0.0000)
 145 O      9.166614    4.676524   20.257083    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831972    6.644448   20.434261    ( 0.0000,  0.0000,  0.0000)
 147 H      6.308947    2.924757   17.234259    ( 0.0000,  0.0000,  0.0000)
 148 H     14.009572    2.924088   17.217423    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:49:08  -4.20   +inf  -544.347736    2             
iter:   2  11:49:58  -5.45  -3.54  -544.344768    3             
iter:   3  11:50:47  -5.41  -3.70  -544.344034    2             
iter:   4  11:51:36  -5.40  -3.72  -544.343668    2             
iter:   5  11:52:25  -6.03  -3.84  -544.342999    3             
iter:   6  11:53:15  -6.11  -4.09  -544.342789    2             
iter:   7  11:54:04  -6.46  -4.20  -544.342772    2             
iter:   8  11:54:53  -6.68  -4.31  -544.342796    2             
iter:   9  11:55:43  -7.10  -4.43  -544.342739    2             
iter:  10  11:56:32  -7.17  -4.62  -544.342755    2             
iter:  11  11:57:22  -7.52  -4.65  -544.342734    2             

Converged after 11 iterations.

Dipole moment: (94.155817, -19.182449, 0.992968) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.836266
Potential:     +915.642143
External:        +0.000000
XC:            -256.520047
Entropy (-ST):   -1.013334
Local:          +21.878102
--------------------------
Free energy:   -544.849401
Extrapolated:  -544.342734

Fermi level: -1.90415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02237    0.38268
  0   593     -1.97621    0.33637
  0   594     -1.89033    0.23276
  0   595     -1.86745    0.20464

  1   592     -2.03240    0.39144
  1   593     -2.02459    0.38465
  1   594     -1.98439    0.34524
  1   595     -1.85620    0.19119


No gap

Forces in eV/Ang:
  0 Cu    0.00167   -0.00726    0.03360
  1 Cu   -0.00803    0.00227    0.05445
  2 Cu   -0.00045   -0.00611    0.03778
  3 Cu    0.00190    0.00285    0.03223
  4 Cu   -0.00717   -0.01600   -0.07410
  5 Cu   -0.00226    0.01815    0.04809
  6 Cu   -0.00653   -0.00882   -0.05086
  7 Cu   -0.02204   -0.01223   -0.06987
  8 Cu   -0.00525    0.00024    0.00335
  9 Cu    0.00199   -0.00223    0.00378
 10 Cu    0.00079   -0.00451    0.00161
 11 Cu    0.00387   -0.00204    0.00147
 12 Cu    0.00163    0.00024    0.00088
 13 Cu   -0.00596    0.00154    0.00391
 14 Cu   -0.00020   -0.00080   -0.00200
 15 Cu   -0.01154   -0.00238    0.00048
 16 Cu   -0.00032    0.00479    0.04948
 17 Cu    0.00890   -0.00029    0.03915
 18 Cu    0.00588   -0.00006    0.03516
 19 Cu   -0.00982   -0.00060    0.04019
 20 Cu   -0.01636   -0.04157   -0.01325
 21 Cu   -0.00377    0.00934   -0.05091
 22 Cu   -0.01616    0.01795   -0.05760
 23 Cu   -0.00302   -0.00373    0.00343
 24 Cu   -0.00025    0.00097   -0.00170
 25 Cu    0.00202   -0.00297    0.00003
 26 Cu    0.00745    0.00015    0.00003
 27 Cu    0.00515    0.00091    0.00556
 28 Cu    0.00447   -0.00178    0.00501
 29 Cu    0.00970    0.00429   -0.00001
 30 Cu    0.00165   -0.00322    0.05009
 31 Cu    0.00771    0.00015    0.04587
 32 Cu    0.00649    0.00193   -0.10108
 33 Cu    0.00346   -0.01690   -0.08935
 34 Cu   -0.00035    0.00263   -0.00222
 35 Cu    0.00091    0.00176   -0.00252
 36 Cu   -0.00176    0.00133   -0.00394
 37 Cu   -0.00439    0.00229    0.00910
 38 Cu   -0.00352    0.00137    0.04126
 39 Cu    0.00197    0.00861    0.05599
 40 Cu   -0.01017   -0.00130   -0.07191
 41 Cu   -0.00032   -0.01062   -0.05861
 42 Cu    0.00239    0.00789   -0.03085
 43 Cu    0.00086   -0.00370    0.00173
 44 Cu   -0.00077   -0.00693    0.00434
 45 Cu    0.00194    0.00097    0.00462
 46 Cu    0.00072    0.00193    0.00002
 47 Cu   -0.00398    0.00406   -0.00180
 48 H    -0.01265    0.02207   -0.00238
 49 H     0.00636   -0.02270    0.02105
 50 H    -0.00205   -0.00610   -0.00661
 51 H    -0.01707    0.00282    0.00046
 52 H     0.00713   -0.00040   -0.01217
 53 H     0.00452    0.01603    0.00002
 54 H     0.00238    0.00605   -0.01397
 55 H     0.00647    0.00523   -0.00235
 56 H     0.00122    0.00826   -0.01418
 57 H     0.00818   -0.00869   -0.00212
 58 H     0.00041    0.02150    0.02758
 59 H    -0.02210    0.00487    0.02497
 60 H     0.01036   -0.00521   -0.00616
 61 H    -0.00361   -0.00197    0.00001
 62 H    -0.01353   -0.00930   -0.00211
 63 H    -0.00773    0.00131    0.03252
 64 H     0.01192    0.01462    0.01220
 65 H    -0.01790    0.01181   -0.00119
 66 O     0.00222   -0.04146   -0.01889
 67 O     0.01961    0.00576    0.00878
 68 O     0.00813    0.02902   -0.01727
 69 O     0.01427   -0.03459    0.02767
 70 O     0.05173   -0.06293   -0.02493
 71 O    -0.01219    0.00286    0.00553
 72 O    -0.02781   -0.01897    0.01349
 73 O    -0.01278   -0.03277   -0.00599
 74 Cu    0.00369   -0.00526    0.03624
 75 Cu   -0.00779    0.00091    0.05262
 76 Cu   -0.00204   -0.00560    0.03984
 77 Cu    0.00102    0.00256    0.03014
 78 Cu   -0.02113   -0.01460   -0.06795
 79 Cu   -0.00132    0.02162    0.03614
 80 Cu   -0.00687   -0.01940   -0.06774
 81 Cu   -0.02355   -0.01078   -0.07228
 82 Cu   -0.00520    0.00003   -0.00399
 83 Cu    0.00328   -0.00255   -0.00358
 84 Cu    0.00242   -0.00443    0.00139
 85 Cu    0.00547    0.00009   -0.00284
 86 Cu    0.00162    0.00343   -0.00182
 87 Cu   -0.01138   -0.00259   -0.00057
 88 Cu   -0.00114   -0.00145    0.00186
 89 Cu   -0.01135   -0.00173   -0.00031
 90 Cu   -0.00073    0.00343    0.04982
 91 Cu    0.00937    0.00057    0.03972
 92 Cu    0.00579    0.00166    0.03666
 93 Cu   -0.00878   -0.00114    0.04416
 94 Cu   -0.01253   -0.04017   -0.00356
 95 Cu    0.00112    0.01366   -0.05614
 96 Cu   -0.01963    0.01865   -0.06949
 97 Cu    0.00100   -0.00125   -0.00155
 98 Cu    0.00523    0.00075   -0.00254
 99 Cu    0.00542   -0.00081   -0.00147
100 Cu    0.00669   -0.00167   -0.00118
101 Cu    0.00447    0.00200   -0.00189
102 Cu    0.00417   -0.00285    0.00196
103 Cu    0.00897    0.00319   -0.00208
104 Cu    0.00017   -0.00230    0.05017
105 Cu    0.00757    0.00094    0.04332
106 Cu    0.00933   -0.00234   -0.08663
107 Cu   -0.00128   -0.00814   -0.08184
108 Cu    0.00261   -0.00023   -0.00268
109 Cu    0.00436    0.00478   -0.00037
110 Cu   -0.00629    0.00175   -0.00176
111 Cu    0.00304   -0.00430    0.00300
112 Cu   -0.00340    0.00194    0.04015
113 Cu    0.00120    0.00605    0.05496
114 Cu   -0.00958   -0.01273   -0.07131
115 Cu    0.00406   -0.00869   -0.06607
116 Cu    0.00172    0.00478   -0.02496
117 Cu   -0.00059   -0.00216   -0.00236
118 Cu    0.00149   -0.00459    0.00304
119 Cu   -0.00083    0.00094   -0.00164
120 Cu   -0.00125    0.00230    0.00023
121 Cu   -0.00457    0.00084    0.00387
122 H    -0.00182    0.01075    0.00691
123 H    -0.00127    0.00761   -0.00812
124 H    -0.02480    0.00349    0.00380
125 H     0.01532   -0.01542   -0.01634
126 H    -0.00032   -0.00379   -0.00461
127 H    -0.00716   -0.03045   -0.01643
128 H     0.00234    0.00145    0.00313
129 H    -0.00106    0.00664   -0.01143
130 H     0.00170   -0.02269    0.00705
131 H     0.00150   -0.00403    0.00541
132 H     0.00507    0.00516   -0.00848
133 H     0.03880   -0.00584   -0.00322
134 H     0.00538   -0.00473   -0.03124
135 H    -0.00229   -0.03935   -0.00316
136 H     0.01662   -0.00885   -0.02401
137 H     0.00418    0.00711    0.01065
138 H     0.00397    0.01121   -0.00942
139 O     0.02738   -0.00210    0.01534
140 O     0.00597   -0.00710    0.01969
141 O     0.02644    0.03897    0.01336
142 O     0.00389    0.00376   -0.00648
143 O    -0.01153    0.01479    0.00150
144 O    -0.02874   -0.00046    0.03719
145 O    -0.05126    0.05330    0.01217
146 O    -0.01803   -0.01888    0.00320
147 H     0.00005    0.00707   -0.00149
148 H    -0.00042    0.00776    0.00104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145632    1.476849   14.202584    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441977    3.692228   14.181622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738513    1.479599   14.204717    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011557    3.695566   14.190119    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284273    4.442218   16.347167    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992563    2.198826   16.333423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699921    4.443107   16.271658    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431624    2.198133   16.293227    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726985    5.929176   14.194786    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010877    8.146730   14.190278    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291113    5.908447   14.210491    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577046    8.153482   14.177835    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577535    6.654640   16.264035    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284636    8.853482   16.284624    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000112    6.651484   16.311893    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295045    1.467024   14.184743    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580135    3.700762   14.186296    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167038    4.443858   16.259644    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582626    2.199111   16.305826    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157448    5.929367   14.184989    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440460    8.146193   14.183580    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717357    8.880554   16.275619    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431204    6.664427   16.307879    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145061    8.877427   16.274270    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351941    1.825243   19.725814    ( 0.0000,  0.0000,  0.0000)
  49 H      7.567664    2.646907   18.597711    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140807    2.363383   20.113445    ( 0.0000,  0.0000,  0.0000)
  51 H      3.088971    4.543220   19.680799    ( 0.0000,  0.0000,  0.0000)
  52 H      4.245181    4.506582   18.580187    ( 0.0000,  0.0000,  0.0000)
  53 H      0.893116    4.022509   19.668173    ( 0.0000,  0.0000,  0.0000)
  54 H      1.517693    4.919290   18.526397    ( 0.0000,  0.0000,  0.0000)
  55 H      4.715942    1.438259   20.043269    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652038    3.192822   20.038391    ( 0.0000,  0.0000,  0.0000)
  57 H      0.415498    6.186488   19.669883    ( 0.0000,  0.0000,  0.0000)
  58 H      7.580498    6.652726   18.579285    ( 0.0000,  0.0000,  0.0000)
  59 H      6.763516    6.720169   19.993308    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060532    9.044798   19.669731    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211228    8.907308   18.580370    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802830    8.472854   19.707963    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364723    9.362797   18.545688    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867007    5.947221   20.286581    ( 0.0000,  0.0000,  0.0000)
  65 H      4.845725    7.530959   20.277371    ( 0.0000,  0.0000,  0.0000)
  66 O      7.680603    2.542576   19.595690    ( 0.0000,  0.0000,  0.0000)
  67 O      4.106086    4.445482   19.581559    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340549    0.407441   19.556555    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155497    2.315270   20.429949    ( 0.0000,  0.0000,  0.0000)
  70 O      7.733478    6.710528   19.572312    ( 0.0000,  0.0000,  0.0000)
  71 O      4.073109    8.976672   19.580572    ( 0.0000,  0.0000,  0.0000)
  72 O      1.470302    4.854805   19.541097    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359623    6.746448   20.638251    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855222    1.480121   14.199452    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148381    3.693683   14.184726    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447593    1.479504   14.204752    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724078    3.693829   14.183007    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997543    4.438824   16.333254    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.700087    2.194443   16.329463    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415590    4.443391   16.251561    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.140489    2.200947   16.294142    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440741    5.931579   14.191437    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723026    8.148592   14.191034    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005144    5.908874   14.211885    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289034    8.151571   14.183592    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291077    6.651119   16.282387    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998548    8.846555   16.297087    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713888    6.653525   16.312277    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005843    1.463686   14.186300    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292086    3.697156   14.180730    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878830    4.446920   16.278893    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294145    2.194865   16.306692    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869938    5.927198   14.188026    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153034    8.148171   14.178815    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429613    8.880160   16.276917    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146645    6.669943   16.297756    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855943    8.882054   16.260103    ( 0.0000,  0.0000,  0.0000)
 122 H      8.174830    1.647889   19.681683    ( 0.0000,  0.0000,  0.0000)
 123 H     15.035390    2.687745   18.631450    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628042    2.512986   20.207497    ( 0.0000,  0.0000,  0.0000)
 125 H     10.182062    4.619836   19.878856    ( 0.0000,  0.0000,  0.0000)
 126 H     11.624555    4.510758   18.537595    ( 0.0000,  0.0000,  0.0000)
 127 H      8.634975    3.826220   19.985792    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308623    1.605427   20.114206    ( 0.0000,  0.0000,  0.0000)
 129 H     12.026571    3.592402   19.903833    ( 0.0000,  0.0000,  0.0000)
 130 H      8.604214    5.514396   19.935880    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096593    7.045773   18.553474    ( 0.0000,  0.0000,  0.0000)
 132 H     13.827429    6.714849   20.075078    ( 0.0000,  0.0000,  0.0000)
 133 H     10.744973    8.919437   19.655769    ( 0.0000,  0.0000,  0.0000)
 134 H     11.910351    8.894303   18.578864    ( 0.0000,  0.0000,  0.0000)
 135 H      8.511471    8.247129   19.675044    ( 0.0000,  0.0000,  0.0000)
 136 H      9.057177    9.163138   18.520474    ( 0.0000,  0.0000,  0.0000)
 137 H     12.355114    5.799621   20.027107    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345316    7.510136   20.092030    ( 0.0000,  0.0000,  0.0000)
 139 O     15.231258    2.675857   19.619090    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561901    4.531097   19.544427    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036792    0.207643   19.534740    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643920    2.494198   20.449795    ( 0.0000,  0.0000,  0.0000)
 143 O     15.214259    6.989752   19.563705    ( 0.0000,  0.0000,  0.0000)
 144 O     11.758063    8.888771   19.583383    ( 0.0000,  0.0000,  0.0000)
 145 O      9.161108    4.668520   20.253500    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831716    6.642415   20.430809    ( 0.0000,  0.0000,  0.0000)
 147 H      6.309180    2.926866   17.234629    ( 0.0000,  0.0000,  0.0000)
 148 H     14.009997    2.926057   17.217870    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:58:47  -3.86   +inf  -544.354658    3             
iter:   2  11:59:36  -4.72  -3.27  -544.349501    3             
iter:   3  12:00:25  -5.48  -3.35  -544.345076    2             
iter:   4  12:01:15  -4.97  -3.57  -544.343306    3             
iter:   5  12:02:04  -5.71  -3.78  -544.342408    3             
iter:   6  12:02:54  -5.91  -3.90  -544.342042    3             
iter:   7  12:03:43  -6.14  -4.02  -544.342070    2             
iter:   8  12:04:32  -6.32  -4.17  -544.342102    2             
iter:   9  12:05:22  -6.65  -4.37  -544.341970    2             
iter:  10  12:06:11  -6.82  -4.55  -544.341966    2             
iter:  11  12:07:00  -7.44  -4.57  -544.341940    2             

Converged after 11 iterations.

Dipole moment: (94.093604, -18.965202, 0.991650) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.988357
Potential:     +915.757182
External:        +0.000000
XC:            -256.462707
Entropy (-ST):   -1.013451
Local:          +21.858667
--------------------------
Free energy:   -544.848665
Extrapolated:  -544.341940

Fermi level: -1.90516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02315    0.38247
  0   593     -1.97748    0.33665
  0   594     -1.89134    0.23275
  0   595     -1.86853    0.20471

  1   592     -2.03344    0.39146
  1   593     -2.02574    0.38477
  1   594     -1.98545    0.34529
  1   595     -1.85760    0.19164


No gap

Forces in eV/Ang:
  0 Cu    0.00126   -0.00722    0.03284
  1 Cu   -0.00814    0.00218    0.05313
  2 Cu   -0.00028   -0.00586    0.03661
  3 Cu    0.00169    0.00261    0.03131
  4 Cu   -0.00747   -0.01725   -0.07154
  5 Cu   -0.00290    0.01801    0.05482
  6 Cu   -0.00818   -0.00817   -0.05284
  7 Cu   -0.02413   -0.01234   -0.06977
  8 Cu    0.00450    0.00466   -0.01447
  9 Cu   -0.00117   -0.00034    0.00387
 10 Cu   -0.00289   -0.00268   -0.00396
 11 Cu    0.00145    0.00486   -0.00597
 12 Cu    0.00658   -0.00011   -0.00009
 13 Cu   -0.01122   -0.00128    0.00871
 14 Cu   -0.00948   -0.00452   -0.00200
 15 Cu   -0.00059    0.01041    0.00200
 16 Cu   -0.00001    0.00482    0.04802
 17 Cu    0.00952   -0.00020    0.03763
 18 Cu    0.00573    0.00004    0.03417
 19 Cu   -0.00991   -0.00048    0.03919
 20 Cu   -0.01706   -0.04209   -0.01439
 21 Cu   -0.00320    0.00918   -0.04692
 22 Cu   -0.01630    0.01729   -0.05784
 23 Cu   -0.00600   -0.00246   -0.00068
 24 Cu   -0.00609   -0.00061    0.00043
 25 Cu   -0.00334   -0.01019   -0.00353
 26 Cu    0.00850   -0.00511   -0.00381
 27 Cu    0.00653    0.00221    0.00426
 28 Cu   -0.00349   -0.00183    0.00725
 29 Cu   -0.00050    0.00401   -0.00142
 30 Cu    0.00196   -0.00325    0.04888
 31 Cu    0.00833   -0.00005    0.04427
 32 Cu    0.00853    0.00202   -0.10329
 33 Cu    0.00583   -0.01914   -0.08559
 34 Cu   -0.00806   -0.00053   -0.00761
 35 Cu    0.00389    0.01782   -0.00206
 36 Cu    0.00607    0.00069   -0.00228
 37 Cu    0.00555    0.00943    0.00933
 38 Cu   -0.00339    0.00112    0.03988
 39 Cu    0.00209    0.00890    0.05479
 40 Cu   -0.00700   -0.00086   -0.07134
 41 Cu   -0.00078   -0.01120   -0.05537
 42 Cu    0.00432    0.00753   -0.02691
 43 Cu    0.00340   -0.00967   -0.00068
 44 Cu    0.00321   -0.00246   -0.00112
 45 Cu    0.00277   -0.00606   -0.00208
 46 Cu    0.00322    0.00271   -0.00489
 47 Cu    0.00015   -0.00341   -0.00144
 48 H     0.00858   -0.00668    0.00005
 49 H    -0.00701   -0.02398   -0.10659
 50 H     0.02029   -0.01255   -0.01155
 51 H     0.02887   -0.00537    0.00333
 52 H     0.01458   -0.00313    0.00511
 53 H    -0.01459   -0.02050   -0.00031
 54 H    -0.00198    0.00091    0.05049
 55 H     0.03783    0.04222    0.02153
 56 H     0.04676   -0.05446    0.02085
 57 H     0.01746   -0.01230   -0.00470
 58 H    -0.01309   -0.00736   -0.07652
 59 H     0.09989   -0.01686   -0.02150
 60 H     0.03438   -0.00720   -0.00756
 61 H    -0.00612   -0.00206    0.01144
 62 H    -0.04190   -0.04859    0.00261
 63 H    -0.00952    0.00574   -0.05114
 64 H     0.04382    0.05389    0.03181
 65 H     0.02075   -0.03661    0.02205
 66 O     0.08662   -0.01970    0.13585
 67 O    -0.03500    0.00007   -0.00467
 68 O     0.05343    0.06647    0.07083
 69 O    -0.13719    0.01617   -0.04246
 70 O    -0.11954    0.01765    0.14165
 71 O    -0.04510    0.01186   -0.00151
 72 O     0.00570    0.04596   -0.06004
 73 O    -0.06570   -0.01145   -0.07893
 74 Cu    0.00313   -0.00519    0.03521
 75 Cu   -0.00835    0.00072    0.05096
 76 Cu   -0.00138   -0.00559    0.03849
 77 Cu    0.00119    0.00226    0.02884
 78 Cu   -0.02056   -0.01634   -0.06706
 79 Cu   -0.00175    0.02152    0.04115
 80 Cu   -0.00684   -0.01874   -0.06869
 81 Cu   -0.02561   -0.00983   -0.07282
 82 Cu    0.00819    0.00142   -0.02094
 83 Cu    0.00264    0.00006    0.00375
 84 Cu   -0.00231   -0.00028   -0.00369
 85 Cu   -0.00039    0.00233   -0.00541
 86 Cu   -0.00022    0.01235    0.00030
 87 Cu   -0.01911   -0.00379    0.00400
 88 Cu   -0.00698   -0.00610   -0.00790
 89 Cu    0.00575    0.00995    0.00576
 90 Cu   -0.00109    0.00326    0.04809
 91 Cu    0.00934    0.00075    0.03772
 92 Cu    0.00543    0.00159    0.03501
 93 Cu   -0.00952   -0.00087    0.04235
 94 Cu   -0.01317   -0.03999   -0.00657
 95 Cu    0.00151    0.01313   -0.05574
 96 Cu   -0.01795    0.01694   -0.06837
 97 Cu   -0.00363   -0.00282   -0.00156
 98 Cu   -0.00089    0.00097   -0.00441
 99 Cu   -0.00081   -0.00913   -0.00320
100 Cu    0.00779   -0.00284   -0.00252
101 Cu    0.00271   -0.00368    0.00040
102 Cu   -0.00251    0.00343    0.00629
103 Cu   -0.00154   -0.00465   -0.00016
104 Cu   -0.00017   -0.00211    0.04844
105 Cu    0.00764    0.00057    0.04165
106 Cu    0.01194   -0.00107   -0.08763
107 Cu    0.00125   -0.01007   -0.08284
108 Cu   -0.00514   -0.00319   -0.00474
109 Cu    0.00627    0.01446   -0.00642
110 Cu    0.00058   -0.00313   -0.00514
111 Cu    0.01145   -0.00326    0.00635
112 Cu   -0.00294    0.00187    0.03807
113 Cu    0.00125    0.00637    0.05340
114 Cu   -0.00688   -0.01056   -0.07217
115 Cu    0.00314   -0.00822   -0.06588
116 Cu    0.00309    0.00490   -0.02466
117 Cu    0.00307   -0.00971    0.00269
118 Cu   -0.00116   -0.00015   -0.00381
119 Cu   -0.00078   -0.00099    0.00076
120 Cu   -0.00057    0.00555   -0.00095
121 Cu    0.00403   -0.01018    0.00660
122 H     0.00228   -0.00131   -0.00052
123 H    -0.00472    0.01479   -0.02946
124 H    -0.01867    0.00978    0.00268
125 H    -0.08110   -0.00559    0.02166
126 H     0.00118   -0.00384   -0.06712
127 H    -0.00167   -0.01266   -0.01047
128 H     0.01542    0.03805    0.02057
129 H    -0.00789    0.02456   -0.01434
130 H    -0.00133   -0.03443    0.00095
131 H     0.01164   -0.00927    0.04322
132 H     0.06437   -0.00051   -0.03232
133 H    -0.12140   -0.00391    0.01317
134 H    -0.01721   -0.00245    0.09839
135 H     0.05357    0.01941   -0.00712
136 H     0.01968   -0.01664    0.01345
137 H    -0.03258   -0.05317   -0.02914
138 H    -0.00698    0.01256   -0.01195
139 O    -0.02366    0.01734    0.03999
140 O    -0.02187   -0.05136    0.10955
141 O    -0.06824   -0.02416    0.00071
142 O    -0.02672   -0.03692   -0.05010
143 O    -0.03180    0.02495   -0.04444
144 O     0.20079    0.00385   -0.12309
145 O     0.08284    0.02056   -0.01569
146 O    -0.03976    0.06841    0.10918
147 H    -0.00385    0.00742   -0.00295
148 H    -0.00630    0.00379    0.00267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146004    1.477340   14.201288    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441361    3.692555   14.181238    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738356    1.480080   14.204079    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011354    3.696039   14.189602    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284534    4.441798   16.347567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992503    2.198291   16.333308    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699494    4.442694   16.271084    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432716    2.198754   16.293080    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726148    5.929437   14.194117    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010529    8.146703   14.190247    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290281    5.908059   14.210237    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576834    8.153235   14.177938    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576646    6.654315   16.263697    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283859    8.853435   16.284546    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998875    6.651040   16.311476    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295010    1.467085   14.184693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580048    3.701683   14.186577    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167361    4.443853   16.259386    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584176    2.199202   16.306193    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156824    5.929341   14.184605    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440107    8.146880   14.182812    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717030    8.879973   16.274681    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430709    6.664559   16.307115    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145123    8.877115   16.274279    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352576    1.820990   19.726510    ( 0.0000,  0.0000,  0.0000)
  49 H      7.570837    2.654546   18.596613    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139713    2.365635   20.113952    ( 0.0000,  0.0000,  0.0000)
  51 H      3.087688    4.542838   19.681607    ( 0.0000,  0.0000,  0.0000)
  52 H      4.242272    4.506921   18.580259    ( 0.0000,  0.0000,  0.0000)
  53 H      0.890815    4.020499   19.668779    ( 0.0000,  0.0000,  0.0000)
  54 H      1.513457    4.916895   18.527321    ( 0.0000,  0.0000,  0.0000)
  55 H      4.716602    1.438701   20.042793    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651234    3.191420   20.038540    ( 0.0000,  0.0000,  0.0000)
  57 H      0.414546    6.186087   19.668910    ( 0.0000,  0.0000,  0.0000)
  58 H      7.581820    6.656724   18.577379    ( 0.0000,  0.0000,  0.0000)
  59 H      6.766357    6.722618   19.991362    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061205    9.045632   19.669460    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211549    8.907150   18.580539    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804069    8.471457   19.707895    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365675    9.361506   18.544170    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867584    5.948192   20.285756    ( 0.0000,  0.0000,  0.0000)
  65 H      4.846793    7.530866   20.277634    ( 0.0000,  0.0000,  0.0000)
  66 O      7.683064    2.549622   19.596940    ( 0.0000,  0.0000,  0.0000)
  67 O      4.103637    4.445447   19.581256    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342435    0.406590   19.556646    ( 0.0000,  0.0000,  0.0000)
  69 O      5.153600    2.316242   20.428918    ( 0.0000,  0.0000,  0.0000)
  70 O      7.732886    6.719374   19.572180    ( 0.0000,  0.0000,  0.0000)
  71 O      4.073405    8.977895   19.580367    ( 0.0000,  0.0000,  0.0000)
  72 O      1.467685    4.854009   19.540999    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359657    6.746647   20.637262    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855862    1.480345   14.198677    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147915    3.693952   14.185029    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447259    1.479876   14.204248    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723575    3.693932   14.182837    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997543    4.438947   16.333930    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.700136    2.194152   16.329706    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415328    4.443048   16.251008    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.142311    2.201630   16.294531    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439850    5.931746   14.191295    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722419    8.148499   14.191088    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004005    5.908463   14.211892    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288648    8.151577   14.183729    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290297    6.650932   16.282130    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998037    8.847130   16.297209    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712659    6.653019   16.312564    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005427    1.463571   14.186343    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291576    3.697803   14.180405    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879173    4.446595   16.279210    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295308    2.194968   16.306457    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869710    5.926852   14.188427    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152353    8.148668   14.178234    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429452    8.880073   16.276636    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146013    6.670209   16.297570    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856332    8.881305   16.260586    ( 0.0000,  0.0000,  0.0000)
 122 H      8.177647    1.655077   19.681556    ( 0.0000,  0.0000,  0.0000)
 123 H     15.034296    2.681888   18.631381    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627537    2.513320   20.207624    ( 0.0000,  0.0000,  0.0000)
 125 H     10.182401    4.623548   19.882113    ( 0.0000,  0.0000,  0.0000)
 126 H     11.622608    4.509265   18.537881    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636321    3.832132   19.988006    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308790    1.605381   20.114565    ( 0.0000,  0.0000,  0.0000)
 129 H     12.026403    3.592304   19.904833    ( 0.0000,  0.0000,  0.0000)
 130 H      8.608934    5.519031   19.937640    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096608    7.046588   18.553462    ( 0.0000,  0.0000,  0.0000)
 132 H     13.828776    6.715495   20.075040    ( 0.0000,  0.0000,  0.0000)
 133 H     10.745371    8.921232   19.655411    ( 0.0000,  0.0000,  0.0000)
 134 H     11.912882    8.894837   18.579859    ( 0.0000,  0.0000,  0.0000)
 135 H      8.513525    8.252749   19.676056    ( 0.0000,  0.0000,  0.0000)
 136 H      9.059762    9.168765   18.522422    ( 0.0000,  0.0000,  0.0000)
 137 H     12.354905    5.799853   20.026519    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345705    7.510917   20.092480    ( 0.0000,  0.0000,  0.0000)
 139 O     15.230088    2.671405   19.619395    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561779    4.530453   19.545762    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036910    0.212647   19.535892    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643059    2.494176   20.448913    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213713    6.990069   19.563090    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761056    8.889069   19.582104    ( 0.0000,  0.0000,  0.0000)
 145 O      9.164289    4.673145   20.255570    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831864    6.643590   20.432803    ( 0.0000,  0.0000,  0.0000)
 147 H      6.309045    2.925647   17.234415    ( 0.0000,  0.0000,  0.0000)
 148 H     14.009751    2.924919   17.217612    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:08:26  -4.40   +inf  -544.346936    2             
iter:   2  12:09:15  -5.37  -3.58  -544.345402    3             
iter:   3  12:10:04  -6.13  -3.64  -544.344525    2             
iter:   4  12:10:54  -5.44  -3.83  -544.343748    2             
iter:   5  12:11:43  -6.25  -4.04  -544.343571    3             
iter:   6  12:12:32  -6.49  -4.18  -544.343518    2             
iter:   7  12:13:22  -6.50  -4.27  -544.343542    2             
iter:   8  12:14:11  -6.84  -4.39  -544.343524    2             
iter:   9  12:15:00  -7.25  -4.66  -544.343459    2             
iter:  10  12:15:49  -7.57  -4.70  -544.343461    2             

Converged after 10 iterations.

Dipole moment: (94.131777, -19.095015, 0.991412) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.993456
Potential:     +915.761963
External:        +0.000000
XC:            -256.490679
Entropy (-ST):   -1.013365
Local:          +21.885392
--------------------------
Free energy:   -544.850144
Extrapolated:  -544.343461

Fermi level: -1.90446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02261    0.38260
  0   593     -1.97657    0.33643
  0   594     -1.89064    0.23276
  0   595     -1.86774    0.20461

  1   592     -2.03272    0.39145
  1   593     -2.02495    0.38470
  1   594     -1.98469    0.34524
  1   595     -1.85670    0.19140


No gap

Forces in eV/Ang:
  0 Cu    0.00134   -0.00722    0.03442
  1 Cu   -0.00871    0.00223    0.05477
  2 Cu    0.00023   -0.00585    0.03867
  3 Cu    0.00220    0.00298    0.03296
  4 Cu   -0.00751   -0.01619   -0.07259
  5 Cu   -0.00244    0.01777    0.05108
  6 Cu   -0.00722   -0.00859   -0.05070
  7 Cu   -0.02338   -0.01237   -0.06924
  8 Cu   -0.00241    0.00127   -0.00216
  9 Cu    0.00112   -0.00122    0.00536
 10 Cu   -0.00100   -0.00374    0.00021
 11 Cu    0.00315    0.00092    0.00007
 12 Cu   -0.00024    0.00095    0.00242
 13 Cu   -0.01029    0.00190    0.00655
 14 Cu   -0.00453   -0.00071   -0.00026
 15 Cu   -0.00720    0.00472    0.00435
 16 Cu   -0.00035    0.00475    0.04966
 17 Cu    0.00954   -0.00018    0.03949
 18 Cu    0.00539   -0.00021    0.03614
 19 Cu   -0.01039   -0.00053    0.04096
 20 Cu   -0.01665   -0.04192   -0.01318
 21 Cu   -0.00430    0.00929   -0.04861
 22 Cu   -0.01525    0.01768   -0.05677
 23 Cu   -0.00438   -0.00376    0.00362
 24 Cu   -0.00255   -0.00009   -0.00018
 25 Cu    0.00016   -0.00596   -0.00063
 26 Cu    0.00902   -0.00184    0.00004
 27 Cu    0.00547    0.00265    0.00823
 28 Cu    0.00154   -0.00160    0.00727
 29 Cu    0.00297    0.00321    0.00241
 30 Cu    0.00161   -0.00314    0.05012
 31 Cu    0.00848    0.00014    0.04574
 32 Cu    0.00735    0.00211   -0.10100
 33 Cu    0.00481   -0.01788   -0.08715
 34 Cu   -0.00223    0.00200   -0.00293
 35 Cu    0.00209    0.00713   -0.00142
 36 Cu    0.00354    0.00220   -0.00120
 37 Cu   -0.00014    0.00250    0.01200
 38 Cu   -0.00263    0.00112    0.04190
 39 Cu    0.00246    0.00859    0.05709
 40 Cu   -0.00827   -0.00118   -0.07048
 41 Cu   -0.00099   -0.01114   -0.05658
 42 Cu    0.00368    0.00794   -0.02859
 43 Cu    0.00298   -0.00583    0.00254
 44 Cu    0.00001   -0.00578    0.00315
 45 Cu    0.00238   -0.00353    0.00428
 46 Cu    0.00324   -0.00042    0.00272
 47 Cu   -0.00158    0.00019    0.00299
 48 H    -0.00265    0.00621   -0.00156
 49 H     0.00290   -0.01650   -0.03392
 50 H     0.00717   -0.00796   -0.00898
 51 H     0.00101   -0.00064    0.00294
 52 H     0.00837   -0.00068   -0.00508
 53 H    -0.00519   -0.00076    0.00049
 54 H    -0.00416    0.00144    0.01390
 55 H     0.02194    0.02116    0.00754
 56 H     0.02043   -0.01768    0.00016
 57 H     0.01032   -0.01067   -0.00282
 58 H    -0.00208    0.00948   -0.01882
 59 H     0.02912   -0.00433    0.00349
 60 H     0.02198   -0.00569   -0.00748
 61 H    -0.00475   -0.00261    0.00488
 62 H    -0.02505   -0.02721   -0.00150
 63 H    -0.00852    0.00136   -0.00404
 64 H     0.02592    0.03120    0.01948
 65 H    -0.00098   -0.00815    0.00877
 66 O     0.01884   -0.04739    0.03384
 67 O     0.00421    0.00523    0.00550
 68 O     0.02025    0.04475    0.00835
 69 O    -0.04236   -0.01744    0.00301
 70 O    -0.01151   -0.04770    0.02767
 71 O    -0.02459    0.00277    0.00409
 72 O    -0.01351    0.00577   -0.00793
 73 O    -0.03494   -0.02889   -0.03110
 74 Cu    0.00310   -0.00496    0.03651
 75 Cu   -0.00881    0.00077    0.05302
 76 Cu   -0.00134   -0.00543    0.03974
 77 Cu    0.00125    0.00266    0.03037
 78 Cu   -0.02110   -0.01473   -0.06666
 79 Cu   -0.00108    0.02173    0.03841
 80 Cu   -0.00722   -0.01953   -0.06674
 81 Cu   -0.02438   -0.01021   -0.07134
 82 Cu   -0.00067    0.00036   -0.00859
 83 Cu    0.00332   -0.00135   -0.00092
 84 Cu    0.00059   -0.00317    0.00053
 85 Cu    0.00327    0.00091   -0.00356
 86 Cu    0.00292    0.00702    0.00131
 87 Cu   -0.01602   -0.00367    0.00076
 88 Cu   -0.00281   -0.00357   -0.00134
 89 Cu   -0.00488    0.00033    0.00204
 90 Cu   -0.00114    0.00305    0.05025
 91 Cu    0.00991    0.00071    0.04012
 92 Cu    0.00489    0.00126    0.03729
 93 Cu   -0.00987   -0.00095    0.04466
 94 Cu   -0.01277   -0.03966   -0.00348
 95 Cu    0.00009    0.01307   -0.05482
 96 Cu   -0.01835    0.01803   -0.06811
 97 Cu   -0.00102   -0.00196   -0.00101
 98 Cu    0.00288    0.00079   -0.00194
 99 Cu    0.00315   -0.00387   -0.00115
100 Cu    0.00793   -0.00169   -0.00054
101 Cu    0.00644   -0.00114    0.00015
102 Cu    0.00149   -0.00089    0.00222
103 Cu    0.00494    0.00135    0.00060
104 Cu   -0.00031   -0.00188    0.05063
105 Cu    0.00795    0.00085    0.04380
106 Cu    0.01039   -0.00187   -0.08547
107 Cu    0.00036   -0.00825   -0.08136
108 Cu    0.00023   -0.00135   -0.00268
109 Cu    0.00495    0.00782   -0.00109
110 Cu   -0.00393    0.00005   -0.00424
111 Cu    0.00814   -0.00250    0.00400
112 Cu   -0.00255    0.00177    0.04040
113 Cu    0.00119    0.00604    0.05552
114 Cu   -0.00797   -0.01272   -0.07067
115 Cu    0.00338   -0.00904   -0.06487
116 Cu    0.00252    0.00459   -0.02380
117 Cu    0.00190   -0.00496   -0.00046
118 Cu    0.00051   -0.00320    0.00221
119 Cu   -0.00281    0.00032   -0.00012
120 Cu   -0.00037    0.00609    0.00102
121 Cu   -0.00042   -0.00301    0.00398
122 H     0.00236    0.00995    0.00166
123 H    -0.00319    0.00439   -0.01696
124 H    -0.02293    0.00673    0.00416
125 H    -0.02643   -0.00610    0.00229
126 H    -0.00038   -0.00425   -0.03070
127 H    -0.00379   -0.01351   -0.01173
128 H     0.00790    0.01735    0.01173
129 H    -0.00222    0.01482   -0.01208
130 H     0.00354   -0.02453    0.00318
131 H     0.00529   -0.00472    0.02168
132 H     0.03192    0.00206   -0.01901
133 H    -0.02777   -0.00386    0.00444
134 H    -0.00283   -0.00411    0.02395
135 H     0.02449   -0.00905   -0.00305
136 H     0.02114   -0.00512   -0.00637
137 H    -0.01031   -0.01808   -0.00764
138 H    -0.00221    0.01250   -0.00995
139 O     0.01674    0.00915    0.02641
140 O     0.00036   -0.02291    0.05155
141 O    -0.00303    0.02048    0.01246
142 O    -0.00763   -0.01312   -0.02431
143 O    -0.02015    0.02169   -0.01512
144 O     0.04864   -0.00252   -0.01968
145 O    -0.00654    0.04652    0.00005
146 O    -0.02650    0.01117    0.03915
147 H    -0.00051    0.00599   -0.00101
148 H    -0.00211    0.00661    0.00199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144922    1.476784   14.203506    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442215    3.692047   14.182364    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738378    1.479148   14.205297    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011797    3.695441   14.190658    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283598    4.442374   16.347860    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991535    2.199543   16.334742    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699307    4.443372   16.271871    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430090    2.198328   16.293841    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726791    5.928804   14.195567    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010511    8.146634   14.190286    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291361    5.907920   14.210786    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577852    8.153367   14.177795    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578286    6.655085   16.265098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284956    8.853153   16.285442    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000482    6.651913   16.312780    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294682    1.467277   14.184742    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579981    3.700897   14.186261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166991    4.444197   16.259484    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581503    2.199262   16.307375    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158089    5.928973   14.185502    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440408    8.145370   14.184302    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717370    8.880515   16.276765    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431405    6.664475   16.308768    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144567    8.877586   16.274711    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352533    1.828203   19.727521    ( 0.0000,  0.0000,  0.0000)
  49 H      7.572098    2.639349   18.597048    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141399    2.360687   20.114143    ( 0.0000,  0.0000,  0.0000)
  51 H      3.092124    4.542188   19.681223    ( 0.0000,  0.0000,  0.0000)
  52 H      4.248305    4.506622   18.580737    ( 0.0000,  0.0000,  0.0000)
  53 H      0.894968    4.022541   19.668261    ( 0.0000,  0.0000,  0.0000)
  54 H      1.521476    4.920435   18.527233    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718545    1.439929   20.043556    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656358    3.191859   20.037921    ( 0.0000,  0.0000,  0.0000)
  57 H      0.416971    6.186962   19.670153    ( 0.0000,  0.0000,  0.0000)
  58 H      7.579369    6.649160   18.577809    ( 0.0000,  0.0000,  0.0000)
  59 H      6.764778    6.716970   19.994070    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060688    9.044628   19.669644    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210740    8.907750   18.580428    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801927    8.473309   19.707226    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363782    9.364465   18.546690    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867611    5.947384   20.287888    ( 0.0000,  0.0000,  0.0000)
  65 H      4.845282    7.530725   20.277649    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685724    2.535268   19.598681    ( 0.0000,  0.0000,  0.0000)
  67 O      4.107232    4.445552   19.581162    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340097    0.409184   19.557535    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155667    2.316182   20.428978    ( 0.0000,  0.0000,  0.0000)
  70 O      7.731077    6.697779   19.575774    ( 0.0000,  0.0000,  0.0000)
  71 O      4.073538    8.976874   19.581159    ( 0.0000,  0.0000,  0.0000)
  72 O      1.473029    4.856555   19.540730    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358316    6.746364   20.637024    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854343    1.480124   14.199505    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148509    3.693412   14.184275    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447569    1.479143   14.205205    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724463    3.693919   14.182697    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997398    4.439307   16.333265    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.698316    2.194409   16.329797    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414948    4.443334   16.251396    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138611    2.200449   16.294290    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440811    5.931525   14.191247    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723264    8.148685   14.190688    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005934    5.908664   14.211848    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289966    8.151378   14.183461    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291883    6.651049   16.282403    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998613    8.845925   16.296862    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714385    6.653887   16.312223    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005947    1.463723   14.186104    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292647    3.697558   14.180981    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877930    4.447091   16.278078    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294027    2.194704   16.307749    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870140    5.927020   14.187752    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153069    8.147715   14.179295    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428844    8.880188   16.277007    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146528    6.670703   16.298216    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855315    8.882163   16.260338    ( 0.0000,  0.0000,  0.0000)
 122 H      8.178987    1.642421   19.683984    ( 0.0000,  0.0000,  0.0000)
 123 H     15.036000    2.690688   18.633820    ( 0.0000,  0.0000,  0.0000)
 124 H     13.628058    2.513474   20.210321    ( 0.0000,  0.0000,  0.0000)
 125 H     10.173623    4.619684   19.882204    ( 0.0000,  0.0000,  0.0000)
 126 H     11.625210    4.513101   18.537169    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635397    3.821595   19.989569    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309722    1.605691   20.114982    ( 0.0000,  0.0000,  0.0000)
 129 H     12.025545    3.597986   19.900813    ( 0.0000,  0.0000,  0.0000)
 130 H      8.599748    5.510570   19.939020    ( 0.0000,  0.0000,  0.0000)
 131 H     15.097468    7.044441   18.555070    ( 0.0000,  0.0000,  0.0000)
 132 H     13.828325    6.714768   20.074446    ( 0.0000,  0.0000,  0.0000)
 133 H     10.743169    8.916678   19.656523    ( 0.0000,  0.0000,  0.0000)
 134 H     11.909010    8.893232   18.581200    ( 0.0000,  0.0000,  0.0000)
 135 H      8.514390    8.241969   19.674012    ( 0.0000,  0.0000,  0.0000)
 136 H      9.058416    9.156606   18.520138    ( 0.0000,  0.0000,  0.0000)
 137 H     12.354300    5.798388   20.026330    ( 0.0000,  0.0000,  0.0000)
 138 H     12.344794    7.511872   20.090323    ( 0.0000,  0.0000,  0.0000)
 139 O     15.233838    2.680100   19.620928    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561602    4.531930   19.545413    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036881    0.201922   19.533722    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642262    2.494387   20.449544    ( 0.0000,  0.0000,  0.0000)
 143 O     15.214549    6.990148   19.563048    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761118    8.887739   19.581284    ( 0.0000,  0.0000,  0.0000)
 145 O      9.158771    4.668206   20.258399    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830532    6.642586   20.433116    ( 0.0000,  0.0000,  0.0000)
 147 H      6.309679    2.927724   17.235586    ( 0.0000,  0.0000,  0.0000)
 148 H     14.010084    2.927051   17.218806    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:17:15  -3.82   +inf  -544.353226    3             
iter:   2  12:18:04  -4.94  -3.36  -544.348693    3             
iter:   3  12:18:53  -5.47  -3.47  -544.347519    3             
iter:   4  12:19:42  -5.35  -3.55  -544.345982    3             
iter:   5  12:20:32  -5.54  -3.77  -544.345064    2             
iter:   6  12:21:21  -6.08  -3.89  -544.344896    2             
iter:   7  12:22:10  -6.10  -3.98  -544.344878    2             
iter:   8  12:23:00  -6.33  -4.24  -544.345002    2             
iter:   9  12:23:49  -6.39  -4.33  -544.344894    2             
iter:  10  12:24:38  -7.10  -4.52  -544.344846    2             
iter:  11  12:25:28  -7.42  -4.64  -544.344827    2             

Converged after 11 iterations.

Dipole moment: (93.922996, -18.746091, 0.988103) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.644399
Potential:     +915.455399
External:        +0.000000
XC:            -256.522670
Entropy (-ST):   -1.013408
Local:          +21.873547
--------------------------
Free energy:   -544.851531
Extrapolated:  -544.344827

Fermi level: -1.90568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02376    0.38255
  0   593     -1.97807    0.33673
  0   594     -1.89173    0.23259
  0   595     -1.86921    0.20491

  1   592     -2.03379    0.39132
  1   593     -2.02655    0.38503
  1   594     -1.98565    0.34496
  1   595     -1.85827    0.19181


No gap

Forces in eV/Ang:
  0 Cu    0.00151   -0.00749    0.03405
  1 Cu   -0.00820    0.00229    0.05464
  2 Cu    0.00003   -0.00609    0.03847
  3 Cu    0.00226    0.00286    0.03235
  4 Cu   -0.00690   -0.01724   -0.06776
  5 Cu   -0.00414    0.01729    0.05954
  6 Cu   -0.00793   -0.00850   -0.05048
  7 Cu   -0.02341   -0.01204   -0.06770
  8 Cu    0.00626    0.00300   -0.01678
  9 Cu   -0.00224   -0.00365   -0.00006
 10 Cu   -0.00431   -0.00142   -0.00246
 11 Cu    0.00169    0.00307   -0.00554
 12 Cu    0.00689    0.00336    0.00157
 13 Cu   -0.00804   -0.00451    0.00715
 14 Cu   -0.00399   -0.00580    0.00360
 15 Cu    0.00667    0.00866    0.00464
 16 Cu   -0.00027    0.00477    0.04964
 17 Cu    0.00957   -0.00014    0.03939
 18 Cu    0.00587    0.00005    0.03550
 19 Cu   -0.01021   -0.00051    0.04057
 20 Cu   -0.01636   -0.04194   -0.01146
 21 Cu   -0.00335    0.00895   -0.04402
 22 Cu   -0.01635    0.01716   -0.05686
 23 Cu   -0.00146   -0.00090   -0.00322
 24 Cu    0.00055   -0.00038    0.00406
 25 Cu   -0.00250   -0.00461   -0.00064
 26 Cu    0.00093   -0.00388   -0.00066
 27 Cu    0.00205    0.00219    0.01138
 28 Cu   -0.00316    0.00370    0.00833
 29 Cu    0.00063    0.00079   -0.00002
 30 Cu    0.00186   -0.00314    0.05044
 31 Cu    0.00817    0.00005    0.04615
 32 Cu    0.00714    0.00235   -0.10047
 33 Cu    0.00587   -0.01976   -0.08119
 34 Cu   -0.00472   -0.00316   -0.00037
 35 Cu    0.00331    0.01270    0.00139
 36 Cu    0.00432   -0.00071    0.00168
 37 Cu    0.00755    0.00545    0.01021
 38 Cu   -0.00285    0.00140    0.04133
 39 Cu    0.00257    0.00879    0.05643
 40 Cu   -0.00687   -0.00162   -0.06830
 41 Cu   -0.00145   -0.01212   -0.05287
 42 Cu    0.00456    0.00741   -0.02453
 43 Cu   -0.00030   -0.00665   -0.00284
 44 Cu    0.00155    0.00368   -0.00150
 45 Cu    0.00267   -0.00338   -0.00167
 46 Cu    0.00275    0.00411   -0.00198
 47 Cu    0.00177   -0.00562    0.00234
 48 H     0.01156   -0.00704    0.00236
 49 H     0.01276   -0.03520    0.00976
 50 H     0.03198   -0.00496   -0.00680
 51 H    -0.02470    0.00421   -0.00004
 52 H     0.00708    0.00253   -0.01162
 53 H     0.01400    0.02845   -0.01019
 54 H    -0.00372    0.00183    0.01753
 55 H    -0.00290    0.00311    0.00236
 56 H     0.00423   -0.00565   -0.00417
 57 H     0.00568   -0.00051   -0.00384
 58 H     0.00624   -0.01340    0.06559
 59 H     0.01001   -0.03223    0.01191
 60 H     0.04263   -0.00448   -0.00290
 61 H    -0.00364   -0.00293    0.02409
 62 H    -0.02248   -0.01560    0.00434
 63 H    -0.00668    0.01169   -0.05276
 64 H     0.00136    0.00506    0.00174
 65 H    -0.00378   -0.01555    0.00550
 66 O    -0.00529    0.08131   -0.01298
 67 O     0.03936   -0.01145    0.01045
 68 O     0.02792    0.01548    0.06399
 69 O    -0.04803   -0.01284    0.01823
 70 O    -0.01203    0.05109   -0.09050
 71 O    -0.05817    0.01293   -0.02501
 72 O    -0.04604   -0.00980   -0.00787
 73 O     0.00119    0.02568   -0.01046
 74 Cu    0.00307   -0.00515    0.03644
 75 Cu   -0.00861    0.00085    0.05259
 76 Cu   -0.00164   -0.00572    0.04004
 77 Cu    0.00110    0.00264    0.03014
 78 Cu   -0.02004   -0.01674   -0.06608
 79 Cu   -0.00231    0.02118    0.04412
 80 Cu   -0.00552   -0.01898   -0.06624
 81 Cu   -0.02479   -0.00959   -0.07095
 82 Cu    0.00756    0.00095   -0.01738
 83 Cu    0.00076   -0.00053    0.00674
 84 Cu   -0.00365    0.00087   -0.00443
 85 Cu    0.00083    0.00139   -0.00183
 86 Cu    0.00160    0.00733    0.00012
 87 Cu   -0.00542   -0.00296    0.00418
 88 Cu   -0.00693   -0.00401   -0.00561
 89 Cu    0.00576    0.00886    0.00795
 90 Cu   -0.00130    0.00333    0.04991
 91 Cu    0.00956    0.00084    0.03968
 92 Cu    0.00505    0.00151    0.03672
 93 Cu   -0.00977   -0.00090    0.04437
 94 Cu   -0.01205   -0.03976   -0.00366
 95 Cu    0.00192    0.01379   -0.05430
 96 Cu   -0.01703    0.01763   -0.06591
 97 Cu   -0.00096   -0.00208    0.00175
 98 Cu    0.00208   -0.00098    0.00048
 99 Cu   -0.00321   -0.00490   -0.00125
100 Cu    0.00250   -0.00201    0.00071
101 Cu    0.00064   -0.00078   -0.00263
102 Cu   -0.00169    0.00761    0.00288
103 Cu   -0.00328   -0.00406   -0.00011
104 Cu   -0.00021   -0.00200    0.05050
105 Cu    0.00760    0.00059    0.04343
106 Cu    0.01198   -0.00141   -0.08364
107 Cu   -0.00018   -0.01020   -0.08129
108 Cu   -0.00319   -0.00297    0.00162
109 Cu    0.00224    0.00865   -0.00467
110 Cu   -0.00067   -0.00382    0.00042
111 Cu    0.00339   -0.00144    0.00538
112 Cu   -0.00271    0.00195    0.04003
113 Cu    0.00100    0.00611    0.05513
114 Cu   -0.00679   -0.01077   -0.07087
115 Cu    0.00312   -0.00850   -0.06420
116 Cu    0.00319    0.00492   -0.02511
117 Cu    0.00125   -0.00839    0.00587
118 Cu   -0.00234    0.00300   -0.00480
119 Cu   -0.00126   -0.00209   -0.00196
120 Cu   -0.00097    0.00394    0.00192
121 Cu    0.00300   -0.00794    0.01102
122 H     0.03118   -0.05394    0.00604
123 H    -0.00674    0.01539   -0.03354
124 H    -0.06531    0.01028    0.01533
125 H    -0.04500    0.00750    0.01651
126 H    -0.00503   -0.00056   -0.01475
127 H     0.02270    0.04093    0.01215
128 H     0.00421    0.00843    0.00725
129 H     0.00109   -0.01186    0.00394
130 H    -0.03649    0.01703   -0.02065
131 H    -0.00060   -0.00104   -0.03189
132 H    -0.00285   -0.00239    0.00033
133 H     0.04520   -0.00734    0.00256
134 H     0.01712   -0.00232   -0.06656
135 H     0.02923   -0.02384    0.01073
136 H     0.02162   -0.01083   -0.01929
137 H    -0.01652   -0.01321   -0.00249
138 H     0.01668   -0.02889    0.00695
139 O    -0.03789    0.01228    0.04317
140 O    -0.03415    0.01725    0.00883
141 O    -0.02863    0.00639    0.02626
142 O     0.06126   -0.01720   -0.04248
143 O    -0.01221   -0.00130    0.04264
144 O    -0.04386    0.00800    0.08113
145 O     0.02192   -0.12036   -0.02151
146 O     0.00095    0.06972    0.00751
147 H    -0.00452    0.00546    0.00200
148 H    -0.00795    0.00095   -0.00091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144126    1.476430   14.204692    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442852    3.691486   14.184125    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738075    1.478107   14.206548    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012295    3.695163   14.191605    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282940    4.443109   16.348745    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989910    2.200967   16.337280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698543    4.443779   16.273595    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427563    2.198776   16.295207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727150    5.927967   14.197224    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010226    8.146621   14.190799    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292246    5.907277   14.211331    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579038    8.153345   14.177545    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580032    6.656421   16.267582    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285868    8.853226   16.287472    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002263    6.653069   16.314380    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293781    1.467429   14.184366    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579990    3.701146   14.185772    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166769    4.444564   16.260141    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578989    2.199775   16.309674    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159283    5.928037   14.186523    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440739    8.143678   14.186056    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717813    8.880964   16.279340    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432122    6.664411   16.310527    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143922    8.877608   16.275356    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353603    1.839292   19.729086    ( 0.0000,  0.0000,  0.0000)
  49 H      7.577417    2.615756   18.598576    ( 0.0000,  0.0000,  0.0000)
  50 H      6.144280    2.353127   20.115502    ( 0.0000,  0.0000,  0.0000)
  51 H      3.100009    4.541073   19.680815    ( 0.0000,  0.0000,  0.0000)
  52 H      4.258461    4.506314   18.581799    ( 0.0000,  0.0000,  0.0000)
  53 H      0.905025    4.028602   19.666401    ( 0.0000,  0.0000,  0.0000)
  54 H      1.534854    4.925928   18.529411    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721313    1.442429   20.044756    ( 0.0000,  0.0000,  0.0000)
  56 H      4.664627    3.191887   20.036578    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421282    6.189568   19.671427    ( 0.0000,  0.0000,  0.0000)
  58 H      7.576084    6.630022   18.580618    ( 0.0000,  0.0000,  0.0000)
  59 H      6.762260    6.702781   19.998193    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061088    9.043379   19.669806    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208980    8.908936   18.581852    ( 0.0000,  0.0000,  0.0000)
  62 H      0.797890    8.475249   19.706448    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360945    9.369414   18.547367    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867828    5.947930   20.291513    ( 0.0000,  0.0000,  0.0000)
  65 H      4.843725    7.529902   20.277608    ( 0.0000,  0.0000,  0.0000)
  66 O      7.692333    2.517425   19.600514    ( 0.0000,  0.0000,  0.0000)
  67 O      4.113418    4.445144   19.580813    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338876    0.413828   19.561882    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156343    2.316691   20.429398    ( 0.0000,  0.0000,  0.0000)
  70 O      7.727574    6.666268   19.575701    ( 0.0000,  0.0000,  0.0000)
  71 O      4.071679    8.976645   19.580496    ( 0.0000,  0.0000,  0.0000)
  72 O      1.480116    4.858392   19.538658    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356006    6.746875   20.635069    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853180    1.480051   14.198628    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149077    3.693076   14.184002    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447704    1.478494   14.205943    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725382    3.694172   14.182250    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997409    4.440182   16.332752    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695663    2.194417   16.330129    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413878    4.443296   16.251664    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.134816    2.199815   16.294317    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441617    5.931108   14.191289    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724242    8.148949   14.190315    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007802    5.908426   14.211584    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291619    8.151104   14.183263    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293506    6.651138   16.282558    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999069    8.845111   16.296839    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.716158    6.654674   16.311687    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006237    1.463729   14.185590    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294020    3.698118   14.181192    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876086    4.447445   16.276707    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293055    2.194216   16.309718    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870393    5.926693   14.187335    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153662    8.146646   14.180170    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427721    8.880256   16.277128    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146773    6.671633   16.298799    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854385    8.882479   16.260413    ( 0.0000,  0.0000,  0.0000)
 122 H      8.183055    1.620962   19.687426    ( 0.0000,  0.0000,  0.0000)
 123 H     15.038137    2.705228   18.635815    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626597    2.514734   20.215622    ( 0.0000,  0.0000,  0.0000)
 125 H     10.154266    4.615532   19.885573    ( 0.0000,  0.0000,  0.0000)
 126 H     11.628331    4.519586   18.536081    ( 0.0000,  0.0000,  0.0000)
 127 H      8.636106    3.806405   19.994215    ( 0.0000,  0.0000,  0.0000)
 128 H     12.312060    1.607169   20.116439    ( 0.0000,  0.0000,  0.0000)
 129 H     12.023977    3.608064   19.894588    ( 0.0000,  0.0000,  0.0000)
 130 H      8.582842    5.498262   19.941014    ( 0.0000,  0.0000,  0.0000)
 131 H     15.099475    7.040730   18.555610    ( 0.0000,  0.0000,  0.0000)
 132 H     13.827916    6.713401   20.073707    ( 0.0000,  0.0000,  0.0000)
 133 H     10.743204    8.908365   19.658043    ( 0.0000,  0.0000,  0.0000)
 134 H     11.904546    8.890690   18.577145    ( 0.0000,  0.0000,  0.0000)
 135 H      8.517266    8.222276   19.672363    ( 0.0000,  0.0000,  0.0000)
 136 H      9.055730    9.134679   18.518996    ( 0.0000,  0.0000,  0.0000)
 137 H     12.351614    5.794776   20.025428    ( 0.0000,  0.0000,  0.0000)
 138 H     12.344033    7.512190   20.087037    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237797    2.694617   19.625428    ( 0.0000,  0.0000,  0.0000)
 140 O     11.560773    4.536172   19.543911    ( 0.0000,  0.0000,  0.0000)
 141 O      9.031200    0.182689   19.529509    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642508    2.493291   20.447984    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216418    6.988343   19.565436    ( 0.0000,  0.0000,  0.0000)
 144 O     11.756785    8.886351   19.587136    ( 0.0000,  0.0000,  0.0000)
 145 O      9.151869    4.653293   20.264056    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829332    6.644446   20.435673    ( 0.0000,  0.0000,  0.0000)
 147 H      6.310511    2.930395   17.238113    ( 0.0000,  0.0000,  0.0000)
 148 H     14.009893    2.929514   17.220890    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:53  -3.34   +inf  -544.388321    4             
iter:   2  12:27:42  -4.34  -3.05  -544.364193    3             
iter:   3  12:28:31  -4.80  -3.15  -544.356778    3             
iter:   4  12:29:21  -4.72  -3.27  -544.347664    3             
iter:   5  12:30:10  -4.92  -3.47  -544.343850    3             
iter:   6  12:31:00  -5.31  -3.56  -544.342937    2             
iter:   7  12:31:49  -5.59  -3.64  -544.342322    2             
iter:   8  12:32:38  -5.41  -3.84  -544.342719    2             
iter:   9  12:33:28  -5.72  -3.95  -544.342194    2             
iter:  10  12:34:17  -6.53  -4.20  -544.342096    2             
iter:  11  12:35:06  -6.35  -4.28  -544.341860    2             
iter:  12  12:35:56  -6.83  -4.31  -544.341878    2             
iter:  13  12:36:45  -7.21  -4.48  -544.341867    2             
iter:  14  12:37:34  -7.51  -4.57  -544.341906    2             

Converged after 14 iterations.

Dipole moment: (93.675981, -18.120935, 0.986007) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.306786
Potential:     +915.249916
External:        +0.000000
XC:            -256.658214
Entropy (-ST):   -1.013467
Local:          +21.879912
--------------------------
Free energy:   -544.848639
Extrapolated:  -544.341906

Fermi level: -1.90661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02490    0.38273
  0   593     -1.97939    0.33716
  0   594     -1.89231    0.23215
  0   595     -1.87034    0.20515

  1   592     -2.03471    0.39131
  1   593     -2.02796    0.38545
  1   594     -1.98606    0.34440
  1   595     -1.85932    0.19197


No gap

Forces in eV/Ang:
  0 Cu    0.00132   -0.00714    0.03583
  1 Cu   -0.00858    0.00194    0.05640
  2 Cu    0.00024   -0.00555    0.04006
  3 Cu    0.00232    0.00244    0.03433
  4 Cu   -0.00661   -0.01840   -0.06244
  5 Cu   -0.00416    0.01588    0.06506
  6 Cu   -0.00885   -0.00851   -0.05051
  7 Cu   -0.02537   -0.01241   -0.06656
  8 Cu    0.01105    0.00349   -0.02043
  9 Cu   -0.00149   -0.00574   -0.00982
 10 Cu   -0.00578    0.00272   -0.00463
 11 Cu   -0.00171    0.00159   -0.00983
 12 Cu    0.00764    0.00548   -0.00225
 13 Cu   -0.00453   -0.00855   -0.00063
 14 Cu   -0.00392   -0.00534   -0.00298
 15 Cu    0.01372    0.00426    0.00107
 16 Cu   -0.00054    0.00470    0.05104
 17 Cu    0.00904   -0.00011    0.04081
 18 Cu    0.00587   -0.00025    0.03703
 19 Cu   -0.01043   -0.00032    0.04211
 20 Cu   -0.01696   -0.04186   -0.00882
 21 Cu   -0.00341    0.00865   -0.04027
 22 Cu   -0.01667    0.01743   -0.05786
 23 Cu    0.00305    0.00157   -0.01070
 24 Cu    0.00555   -0.00213    0.00381
 25 Cu   -0.00429    0.00240   -0.00166
 26 Cu   -0.00829   -0.00506   -0.00094
 27 Cu   -0.00366   -0.00256   -0.00699
 28 Cu   -0.01002    0.00776   -0.00529
 29 Cu   -0.00583   -0.00164   -0.00702
 30 Cu    0.00127   -0.00284    0.05199
 31 Cu    0.00783    0.00008    0.04763
 32 Cu    0.00528    0.00240   -0.10211
 33 Cu    0.00770   -0.02068   -0.07807
 34 Cu   -0.00212   -0.00494    0.00526
 35 Cu    0.00236    0.00663    0.00198
 36 Cu    0.00101   -0.00340   -0.00023
 37 Cu    0.01145    0.00347   -0.00766
 38 Cu   -0.00284    0.00097    0.04289
 39 Cu    0.00277    0.00908    0.05781
 40 Cu   -0.00486   -0.00248   -0.06622
 41 Cu   -0.00148   -0.01249   -0.04876
 42 Cu    0.00592    0.00596   -0.02021
 43 Cu   -0.00080   -0.00343   -0.00913
 44 Cu    0.00320    0.01214   -0.00773
 45 Cu   -0.00151   -0.00260   -0.01568
 46 Cu    0.00219    0.00672   -0.00495
 47 Cu    0.00532   -0.00472    0.00430
 48 H    -0.00841    0.02542    0.00472
 49 H     0.01323   -0.01673    0.00269
 50 H     0.00865    0.00966    0.01203
 51 H    -0.07960    0.01102   -0.00419
 52 H    -0.00573    0.01032   -0.03888
 53 H    -0.09076   -0.10993   -0.00161
 54 H    -0.01774   -0.00424   -0.09061
 55 H    -0.05860   -0.03852   -0.01603
 56 H    -0.05063    0.04163   -0.02532
 57 H     0.03560   -0.05117    0.01160
 58 H    -0.01755   -0.04151   -0.06444
 59 H     0.00851   -0.04721   -0.00744
 60 H    -0.03322    0.00766    0.00536
 61 H     0.00615   -0.01070   -0.04566
 62 H     0.03448    0.07286    0.00999
 63 H    -0.00000    0.01719    0.07153
 64 H    -0.06842   -0.08769   -0.04953
 65 H    -0.04626    0.04485   -0.03312
 66 O    -0.03980    0.03742   -0.00146
 67 O     0.09943   -0.01479    0.04439
 68 O    -0.04890   -0.09142   -0.08807
 69 O     0.09626   -0.04668    0.04244
 70 O     0.02830    0.03418    0.08157
 71 O     0.02293    0.00636    0.05249
 72 O     0.07563    0.14993    0.10764
 73 O     0.14338    0.05611    0.09170
 74 Cu    0.00342   -0.00491    0.03795
 75 Cu   -0.00833    0.00079    0.05442
 76 Cu   -0.00173   -0.00543    0.04159
 77 Cu    0.00141    0.00261    0.03183
 78 Cu   -0.01892   -0.01782   -0.06487
 79 Cu   -0.00148    0.02028    0.04682
 80 Cu   -0.00407   -0.01886   -0.06626
 81 Cu   -0.02531   -0.00862   -0.07107
 82 Cu    0.01032    0.00172   -0.01208
 83 Cu   -0.00044   -0.00221    0.00632
 84 Cu   -0.00665    0.00427   -0.00794
 85 Cu   -0.00226   -0.00217    0.00114
 86 Cu   -0.00078   -0.00192    0.00432
 87 Cu    0.00953    0.00210    0.00389
 88 Cu   -0.00300   -0.00420   -0.01223
 89 Cu    0.01889    0.01387    0.00027
 90 Cu   -0.00132    0.00291    0.05149
 91 Cu    0.00961    0.00096    0.04089
 92 Cu    0.00534    0.00121    0.03805
 93 Cu   -0.00965   -0.00099    0.04557
 94 Cu   -0.01103   -0.03939   -0.00429
 95 Cu    0.00273    0.01387   -0.05479
 96 Cu   -0.01540    0.01748   -0.06649
 97 Cu   -0.00059    0.00012    0.00224
 98 Cu   -0.00019   -0.00254    0.00252
 99 Cu   -0.00893   -0.00112   -0.00094
100 Cu   -0.00464   -0.00167    0.00162
101 Cu   -0.00408   -0.00001   -0.00098
102 Cu   -0.00562    0.01457   -0.00249
103 Cu   -0.00948   -0.00850   -0.00272
104 Cu    0.00001   -0.00153    0.05202
105 Cu    0.00768    0.00040    0.04499
106 Cu    0.01266   -0.00096   -0.08426
107 Cu   -0.00003   -0.00976   -0.08213
108 Cu   -0.00440   -0.00198    0.00881
109 Cu   -0.00248    0.00128   -0.00451
110 Cu    0.00807   -0.00234   -0.00103
111 Cu   -0.00520    0.00509    0.00171
112 Cu   -0.00292    0.00185    0.04139
113 Cu    0.00127    0.00618    0.05638
114 Cu   -0.00575   -0.01068   -0.07083
115 Cu    0.00342   -0.00823   -0.06283
116 Cu    0.00412    0.00437   -0.02469
117 Cu    0.00254   -0.00580    0.00603
118 Cu   -0.00320    0.00917   -0.01232
119 Cu    0.00862   -0.00159    0.00496
120 Cu    0.00242   -0.00209   -0.00173
121 Cu    0.00679   -0.00603    0.00138
122 H    -0.00424    0.00306    0.00342
123 H     0.00937    0.01487    0.07137
124 H     0.01397    0.00709   -0.01063
125 H     0.03846   -0.00455   -0.00622
126 H    -0.00945    0.00029   -0.01874
127 H    -0.02149   -0.05129   -0.01762
128 H    -0.03410   -0.10370   -0.03424
129 H     0.00568   -0.03962    0.02171
130 H     0.00170   -0.03664   -0.00121
131 H     0.00394    0.00306    0.02404
132 H    -0.05858    0.00137    0.04080
133 H    -0.08203    0.00123    0.02913
134 H    -0.02084    0.00181    0.24995
135 H    -0.01833   -0.08021    0.02885
136 H     0.02090    0.00001   -0.13148
137 H     0.03259    0.09232    0.05713
138 H     0.01821   -0.03037    0.03124
139 O    -0.03767   -0.03583   -0.07492
140 O     0.00898    0.06377   -0.01012
141 O     0.02252    0.07342    0.14311
142 O     0.02002    0.10276    0.04333
143 O    -0.05096    0.05924   -0.05592
144 O     0.15402   -0.00733   -0.31852
145 O    -0.10469    0.10822    0.00735
146 O     0.00211   -0.06651   -0.10681
147 H    -0.00975    0.00149    0.00260
148 H    -0.01137   -0.00347   -0.00953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144657    1.476666   14.203901    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442427    3.691860   14.182951    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738277    1.478801   14.205714    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011963    3.695348   14.190974    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283378    4.442619   16.348155    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990993    2.200018   16.335588    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699052    4.443507   16.272446    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429247    2.198478   16.294296    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726911    5.928525   14.196119    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010416    8.146630   14.190457    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291656    5.907706   14.210968    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578248    8.153359   14.177711    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578868    6.655531   16.265926    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285261    8.853177   16.286119    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001076    6.652298   16.313313    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294381    1.467328   14.184617    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579984    3.700980   14.186098    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166917    4.444320   16.259703    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580665    2.199433   16.308141    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158487    5.928661   14.185843    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440519    8.144806   14.184887    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717517    8.880665   16.277624    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431644    6.664453   16.309354    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144352    8.877594   16.274926    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352889    1.831901   19.728043    ( 0.0000,  0.0000,  0.0000)
  49 H      7.573872    2.631482   18.597557    ( 0.0000,  0.0000,  0.0000)
  50 H      6.142360    2.358166   20.114596    ( 0.0000,  0.0000,  0.0000)
  51 H      3.094753    4.541816   19.681087    ( 0.0000,  0.0000,  0.0000)
  52 H      4.251691    4.506519   18.581091    ( 0.0000,  0.0000,  0.0000)
  53 H      0.898321    4.024562   19.667641    ( 0.0000,  0.0000,  0.0000)
  54 H      1.525937    4.922266   18.527959    ( 0.0000,  0.0000,  0.0000)
  55 H      4.719468    1.440762   20.043956    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659115    3.191869   20.037473    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418408    6.187831   19.670578    ( 0.0000,  0.0000,  0.0000)
  58 H      7.578274    6.642779   18.578746    ( 0.0000,  0.0000,  0.0000)
  59 H      6.763938    6.712239   19.995445    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060821    9.044212   19.669698    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210153    8.908146   18.580903    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800581    8.473956   19.706966    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362836    9.366115   18.546916    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867684    5.947566   20.289096    ( 0.0000,  0.0000,  0.0000)
  65 H      4.844763    7.530451   20.277636    ( 0.0000,  0.0000,  0.0000)
  66 O      7.687927    2.529318   19.599293    ( 0.0000,  0.0000,  0.0000)
  67 O      4.109295    4.445416   19.581046    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339690    0.410733   19.558984    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155893    2.316352   20.429118    ( 0.0000,  0.0000,  0.0000)
  70 O      7.729909    6.687272   19.575750    ( 0.0000,  0.0000,  0.0000)
  71 O      4.072918    8.976798   19.580938    ( 0.0000,  0.0000,  0.0000)
  72 O      1.475392    4.857167   19.540039    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357546    6.746534   20.636372    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853955    1.480099   14.199212    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148699    3.693300   14.184184    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447614    1.478927   14.205451    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724770    3.694003   14.182548    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997401    4.439599   16.333094    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697431    2.194412   16.329908    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414591    4.443322   16.251485    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137346    2.200237   16.294299    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441080    5.931386   14.191261    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723590    8.148773   14.190563    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006557    5.908585   14.211760    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290517    8.151287   14.183395    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292424    6.651079   16.282455    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998765    8.845654   16.296854    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714976    6.654150   16.312044    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006044    1.463725   14.185932    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293105    3.697745   14.181051    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877315    4.447209   16.277621    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293703    2.194542   16.308406    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870225    5.926911   14.187613    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153267    8.147359   14.179587    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428469    8.880211   16.277047    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146610    6.671013   16.298410    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855005    8.882268   16.260363    ( 0.0000,  0.0000,  0.0000)
 122 H      8.180343    1.635266   19.685132    ( 0.0000,  0.0000,  0.0000)
 123 H     15.036713    2.695536   18.634485    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627571    2.513894   20.212089    ( 0.0000,  0.0000,  0.0000)
 125 H     10.167168    4.618299   19.883327    ( 0.0000,  0.0000,  0.0000)
 126 H     11.626251    4.515264   18.536807    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635634    3.816530   19.991118    ( 0.0000,  0.0000,  0.0000)
 128 H     12.310501    1.606184   20.115468    ( 0.0000,  0.0000,  0.0000)
 129 H     12.025022    3.601346   19.898737    ( 0.0000,  0.0000,  0.0000)
 130 H      8.594111    5.506466   19.939685    ( 0.0000,  0.0000,  0.0000)
 131 H     15.098137    7.043203   18.555250    ( 0.0000,  0.0000,  0.0000)
 132 H     13.828188    6.714312   20.074200    ( 0.0000,  0.0000,  0.0000)
 133 H     10.743181    8.913906   19.657030    ( 0.0000,  0.0000,  0.0000)
 134 H     11.907522    8.892385   18.579848    ( 0.0000,  0.0000,  0.0000)
 135 H      8.515349    8.235402   19.673462    ( 0.0000,  0.0000,  0.0000)
 136 H      9.057521    9.149295   18.519757    ( 0.0000,  0.0000,  0.0000)
 137 H     12.353405    5.797184   20.026029    ( 0.0000,  0.0000,  0.0000)
 138 H     12.344541    7.511978   20.089227    ( 0.0000,  0.0000,  0.0000)
 139 O     15.235158    2.684940   19.622428    ( 0.0000,  0.0000,  0.0000)
 140 O     11.561325    4.533344   19.544912    ( 0.0000,  0.0000,  0.0000)
 141 O      9.034987    0.195509   19.532317    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642344    2.494022   20.449024    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215172    6.989546   19.563844    ( 0.0000,  0.0000,  0.0000)
 144 O     11.759673    8.887276   19.583235    ( 0.0000,  0.0000,  0.0000)
 145 O      9.156469    4.663233   20.260285    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830132    6.643206   20.433968    ( 0.0000,  0.0000,  0.0000)
 147 H      6.309956    2.928615   17.236428    ( 0.0000,  0.0000,  0.0000)
 148 H     14.010020    2.927872   17.219501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:38:59  -3.72   +inf  -544.364425    3             
iter:   2  12:39:49  -4.65  -3.22  -544.356537    3             
iter:   3  12:40:38  -5.23  -3.31  -544.350804    3             
iter:   4  12:41:27  -5.01  -3.48  -544.347708    3             
iter:   5  12:42:17  -5.37  -3.66  -544.346669    3             
iter:   6  12:43:06  -5.67  -3.76  -544.346335    2             
iter:   7  12:43:55  -5.90  -3.87  -544.346071    2             
iter:   8  12:44:45  -5.93  -4.06  -544.345866    2             
iter:   9  12:45:34  -6.11  -4.18  -544.345708    2             
iter:  10  12:46:23  -6.66  -4.37  -544.345768    2             
iter:  11  12:47:12  -7.07  -4.48  -544.345739    2             
iter:  12  12:48:02  -6.73  -4.55  -544.345853    2             
iter:  13  12:48:51  -7.52  -4.54  -544.345795    2             

Converged after 13 iterations.

Dipole moment: (93.843982, -18.559016, 0.986410) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.936440
Potential:     +915.752278
External:        +0.000000
XC:            -256.524049
Entropy (-ST):   -1.013359
Local:          +21.869095
--------------------------
Free energy:   -544.852474
Extrapolated:  -544.345795

Fermi level: -1.90672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02484    0.38257
  0   593     -1.97926    0.33689
  0   594     -1.89269    0.23249
  0   595     -1.87029    0.20495

  1   592     -2.03486    0.39134
  1   593     -2.02773    0.38516
  1   594     -1.98656    0.34481
  1   595     -1.85935    0.19186


No gap

Forces in eV/Ang:
  0 Cu    0.00078   -0.00757    0.03497
  1 Cu   -0.00870    0.00252    0.05533
  2 Cu   -0.00073   -0.00611    0.03801
  3 Cu    0.00129    0.00305    0.03282
  4 Cu   -0.00704   -0.01765   -0.06574
  5 Cu   -0.00378    0.01671    0.06124
  6 Cu   -0.00877   -0.00826   -0.05036
  7 Cu   -0.02486   -0.01256   -0.06632
  8 Cu    0.00871    0.00347   -0.01931
  9 Cu   -0.00044   -0.00455   -0.00311
 10 Cu   -0.00392   -0.00032   -0.00271
 11 Cu   -0.00025    0.00277   -0.00608
 12 Cu    0.00607    0.00411    0.00101
 13 Cu   -0.00810   -0.00635    0.00532
 14 Cu   -0.00274   -0.00507    0.00057
 15 Cu    0.00960    0.00596    0.00477
 16 Cu   -0.00017    0.00507    0.05007
 17 Cu    0.01010   -0.00034    0.03951
 18 Cu    0.00508    0.00021    0.03618
 19 Cu   -0.01051   -0.00075    0.04146
 20 Cu   -0.01696   -0.04214   -0.01008
 21 Cu   -0.00370    0.00923   -0.04258
 22 Cu   -0.01654    0.01769   -0.05751
 23 Cu    0.00124   -0.00003   -0.00444
 24 Cu    0.00161   -0.00096    0.00535
 25 Cu   -0.00384   -0.00196    0.00099
 26 Cu   -0.00289   -0.00485    0.00145
 27 Cu   -0.00200    0.00002    0.00366
 28 Cu   -0.00750    0.00352    0.00353
 29 Cu   -0.00127    0.00223   -0.00169
 30 Cu    0.00206   -0.00334    0.05088
 31 Cu    0.00886    0.00016    0.04594
 32 Cu    0.00646    0.00198   -0.10142
 33 Cu    0.00694   -0.02018   -0.08114
 34 Cu   -0.00526   -0.00418    0.00215
 35 Cu    0.00260    0.01109    0.00272
 36 Cu    0.00366   -0.00254    0.00095
 37 Cu    0.00890    0.00454    0.00594
 38 Cu   -0.00356    0.00140    0.04066
 39 Cu    0.00174    0.00855    0.05644
 40 Cu   -0.00583   -0.00187   -0.06869
 41 Cu   -0.00115   -0.01227   -0.05083
 42 Cu    0.00553    0.00684   -0.02360
 43 Cu    0.00093   -0.00590   -0.00560
 44 Cu    0.00417    0.00645   -0.00421
 45 Cu    0.00308   -0.00400   -0.00355
 46 Cu    0.00534    0.00542   -0.00079
 47 Cu    0.00372   -0.00361    0.00662
 48 H     0.00667   -0.00074    0.00271
 49 H     0.01000   -0.01869    0.00752
 50 H     0.02488    0.00226   -0.00160
 51 H    -0.04783    0.00760   -0.00092
 52 H    -0.00150    0.00576   -0.02019
 53 H    -0.02386   -0.02128   -0.00706
 54 H    -0.01398   -0.00363   -0.01716
 55 H    -0.02196   -0.01198   -0.00418
 56 H    -0.01781    0.01151   -0.01128
 57 H     0.01406   -0.01734    0.00006
 58 H     0.00012   -0.01875    0.02202
 59 H     0.00962   -0.03690    0.00473
 60 H     0.01998    0.00017    0.00009
 61 H     0.00104   -0.00652    0.00197
 62 H    -0.00146    0.01250    0.00670
 63 H    -0.00232    0.01179   -0.01196
 64 H    -0.02162   -0.02612   -0.01754
 65 H    -0.01788    0.00441   -0.00746
 66 O    -0.02986    0.05009   -0.01837
 67 O     0.05923   -0.01083    0.01886
 68 O    -0.00699   -0.00768    0.01083
 69 O    -0.00253   -0.03241    0.01898
 70 O     0.00399   -0.01345   -0.03517
 71 O    -0.03613    0.00606   -0.00589
 72 O     0.00423    0.03579    0.02740
 73 O     0.03936    0.02875    0.02177
 74 Cu    0.00355   -0.00531    0.03539
 75 Cu   -0.00844    0.00094    0.05122
 76 Cu   -0.00066   -0.00589    0.03961
 77 Cu    0.00200    0.00260    0.02936
 78 Cu   -0.01945   -0.01695   -0.06637
 79 Cu   -0.00161    0.02079    0.04377
 80 Cu   -0.00517   -0.01890   -0.06734
 81 Cu   -0.02514   -0.00931   -0.07198
 82 Cu    0.00821    0.00131   -0.01391
 83 Cu    0.00129   -0.00075    0.00770
 84 Cu   -0.00429    0.00277   -0.00571
 85 Cu   -0.00075   -0.00003   -0.00017
 86 Cu   -0.00083    0.00309    0.00478
 87 Cu   -0.00282   -0.00119    0.00736
 88 Cu   -0.00545   -0.00495   -0.00580
 89 Cu    0.01179    0.01323    0.00480
 90 Cu   -0.00138    0.00348    0.04818
 91 Cu    0.00905    0.00061    0.03822
 92 Cu    0.00565    0.00165    0.03538
 93 Cu   -0.00959   -0.00103    0.04256
 94 Cu   -0.01201   -0.03960   -0.00553
 95 Cu    0.00203    0.01388   -0.05570
 96 Cu   -0.01653    0.01759   -0.06776
 97 Cu   -0.00098   -0.00221    0.00224
 98 Cu    0.00043   -0.00130   -0.00057
 99 Cu   -0.00578   -0.00467   -0.00191
100 Cu    0.00050   -0.00170   -0.00176
101 Cu   -0.00095   -0.00078    0.00044
102 Cu   -0.00412    0.01207    0.00683
103 Cu   -0.00659   -0.00629    0.00194
104 Cu   -0.00040   -0.00215    0.04879
105 Cu    0.00729    0.00080    0.04225
106 Cu    0.01236   -0.00122   -0.08509
107 Cu    0.00042   -0.00991   -0.08239
108 Cu   -0.00443   -0.00159    0.00262
109 Cu    0.00014    0.00598   -0.00479
110 Cu    0.00363   -0.00334   -0.00058
111 Cu    0.00132    0.00045    0.00550
112 Cu   -0.00198    0.00209    0.03936
113 Cu    0.00189    0.00615    0.05417
114 Cu   -0.00637   -0.01111   -0.07154
115 Cu    0.00340   -0.00840   -0.06500
116 Cu    0.00384    0.00482   -0.02578
117 Cu    0.00169   -0.00754    0.00743
118 Cu   -0.00263    0.00472   -0.00678
119 Cu    0.00402   -0.00065    0.00253
120 Cu    0.00066   -0.00008    0.00046
121 Cu    0.00239   -0.00822    0.00929
122 H     0.01522   -0.02400    0.00320
123 H    -0.00183    0.00971   -0.00015
124 H    -0.04154    0.00845    0.00544
125 H    -0.01763    0.00436    0.01197
126 H    -0.00689   -0.00467   -0.01628
127 H     0.00976    0.01852    0.00193
128 H    -0.00797   -0.02739   -0.00547
129 H     0.00157   -0.02073    0.01019
130 H    -0.02237    0.00896   -0.01653
131 H     0.00092    0.00216   -0.01418
132 H    -0.02420   -0.00099    0.01533
133 H     0.00325   -0.00219    0.01077
134 H     0.00609   -0.00078    0.04057
135 H     0.01526   -0.03085    0.01697
136 H     0.02198    0.00176   -0.05490
137 H     0.00206    0.02423    0.01785
138 H     0.01714   -0.03044    0.01690
139 O    -0.02204    0.01098    0.00465
140 O     0.01585    0.02234    0.00245
141 O     0.00043    0.01157    0.05043
142 O     0.06055    0.00748   -0.00902
143 O    -0.01989    0.02133    0.00724
144 O     0.02275   -0.01192   -0.05015
145 O     0.00864   -0.05851   -0.01317
146 O     0.00743    0.02505   -0.02563
147 H    -0.00689    0.00284    0.00281
148 H    -0.00938    0.00005   -0.00488

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145540    1.476282   14.201978    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443556    3.690504   14.184333    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737713    1.477380   14.206096    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012928    3.695325   14.190796    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284308    4.444042   16.348368    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988760    2.200559   16.337253    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698984    4.443131   16.274715    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428325    2.199322   16.295671    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728153    5.927333   14.197148    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010848    8.146528   14.191548    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292786    5.907072   14.211171    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579516    8.152824   14.177721    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580917    6.657064   16.268915    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285971    8.854348   16.288260    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003886    6.653738   16.313873    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293397    1.466856   14.183881    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581041    3.702343   14.185429    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167442    4.444014   16.260907    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579414    2.200613   16.309912    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159822    5.926842   14.186018    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441801    8.143470   14.186201    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718910    8.880624   16.279328    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433665    6.664193   16.310406    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144889    8.876961   16.275614    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352474    1.847821   19.723409    ( 0.0000,  0.0000,  0.0000)
  49 H      7.582795    2.612466   18.595217    ( 0.0000,  0.0000,  0.0000)
  50 H      6.144973    2.351080   20.111598    ( 0.0000,  0.0000,  0.0000)
  51 H      3.103033    4.541222   19.678436    ( 0.0000,  0.0000,  0.0000)
  52 H      4.265638    4.504494   18.581645    ( 0.0000,  0.0000,  0.0000)
  53 H      0.912606    4.031224   19.662570    ( 0.0000,  0.0000,  0.0000)
  54 H      1.543774    4.929476   18.528287    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718676    1.442777   20.045251    ( 0.0000,  0.0000,  0.0000)
  56 H      4.664620    3.193577   20.036090    ( 0.0000,  0.0000,  0.0000)
  57 H      0.426679    6.190285   19.672134    ( 0.0000,  0.0000,  0.0000)
  58 H      7.577256    6.598185   18.581058    ( 0.0000,  0.0000,  0.0000)
  59 H      6.760259    6.683038   19.999869    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059499    9.043544   19.669319    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208176    8.909820   18.581509    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796022    8.478796   19.707484    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359685    9.371604   18.547382    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864577    5.947741   20.291672    ( 0.0000,  0.0000,  0.0000)
  65 H      4.843082    7.530907   20.275717    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688047    2.509617   19.596596    ( 0.0000,  0.0000,  0.0000)
  67 O      4.119400    4.444319   19.581358    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336315    0.416735   19.560886    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156805    2.315737   20.430179    ( 0.0000,  0.0000,  0.0000)
  70 O      7.726879    6.638469   19.577235    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069736    8.976247   19.580049    ( 0.0000,  0.0000,  0.0000)
  72 O      1.490288    4.861685   19.538298    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357932    6.747479   20.635207    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854635    1.479869   14.196165    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150024    3.692848   14.185347    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447385    1.478278   14.205315    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725785    3.694182   14.181843    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998233    4.440878   16.331785    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694686    2.193889   16.329796    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413936    4.442432   16.252264    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.135291    2.201036   16.294623    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442405    5.930192   14.191937    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725062    8.148850   14.190287    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.008097    5.907956   14.210673    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292418    8.150858   14.182882    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294442    6.651061   16.282513    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999387    8.846505   16.298049    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.717182    6.654336   16.311242    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006109    1.463339   14.185034    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294860    3.698741   14.179942    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876237    4.446994   16.277473    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292997    2.194061   16.309400    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870833    5.925522   14.188209    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.154253    8.146309   14.180086    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428323    8.880187   16.277548    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147674    6.671328   16.298853    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855353    8.881800   16.260647    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176739    1.610211   19.683853    ( 0.0000,  0.0000,  0.0000)
 123 H     15.039707    2.719014   18.632127    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625899    2.515600   20.211648    ( 0.0000,  0.0000,  0.0000)
 125 H     10.144393    4.611754   19.890086    ( 0.0000,  0.0000,  0.0000)
 126 H     11.626193    4.522230   18.534820    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635607    3.794093   19.996399    ( 0.0000,  0.0000,  0.0000)
 128 H     12.311846    1.605478   20.117059    ( 0.0000,  0.0000,  0.0000)
 129 H     12.024437    3.608918   19.894186    ( 0.0000,  0.0000,  0.0000)
 130 H      8.570145    5.488863   19.943641    ( 0.0000,  0.0000,  0.0000)
 131 H     15.102099    7.038539   18.555949    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826412    6.710856   20.075012    ( 0.0000,  0.0000,  0.0000)
 133 H     10.741098    8.902380   19.658694    ( 0.0000,  0.0000,  0.0000)
 134 H     11.902746    8.890010   18.580117    ( 0.0000,  0.0000,  0.0000)
 135 H      8.514970    8.202468   19.675149    ( 0.0000,  0.0000,  0.0000)
 136 H      9.049273    9.116404   18.515575    ( 0.0000,  0.0000,  0.0000)
 137 H     12.350312    5.793784   20.027700    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345013    7.508784   20.087661    ( 0.0000,  0.0000,  0.0000)
 139 O     15.239133    2.705000   19.621304    ( 0.0000,  0.0000,  0.0000)
 140 O     11.564064    4.541642   19.543934    ( 0.0000,  0.0000,  0.0000)
 141 O      9.021038    0.168887   19.531327    ( 0.0000,  0.0000,  0.0000)
 142 O     12.644698    2.492417   20.447216    ( 0.0000,  0.0000,  0.0000)
 143 O     15.217022    6.987486   19.565480    ( 0.0000,  0.0000,  0.0000)
 144 O     11.755791    8.884505   19.584136    ( 0.0000,  0.0000,  0.0000)
 145 O      9.146588    4.643103   20.267733    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830721    6.643286   20.435526    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307894    2.932769   17.237629    ( 0.0000,  0.0000,  0.0000)
 148 H     14.007652    2.931472   17.219115    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:50:16  -3.18   +inf  -544.374157    3             
iter:   2  12:51:06  -4.45  -3.16  -544.360660    3             
iter:   3  12:51:55  -4.85  -3.23  -544.358400    3             
iter:   4  12:52:44  -4.63  -3.27  -544.352695    3             
iter:   5  12:53:33  -4.94  -3.37  -544.347792    2             
iter:   6  12:54:23  -5.24  -3.56  -544.346514    3             
iter:   7  12:55:12  -5.55  -3.68  -544.346071    2             
iter:   8  12:56:01  -5.50  -3.87  -544.346296    2             
iter:   9  12:56:51  -5.76  -3.97  -544.345826    2             
iter:  10  12:57:40  -6.60  -4.15  -544.345881    2             
iter:  11  12:58:29  -6.41  -4.18  -544.345766    2             
iter:  12  12:59:19  -6.26  -4.31  -544.345650    2             
iter:  13  13:00:08  -6.99  -4.36  -544.345653    2             
iter:  14  13:00:57  -6.83  -4.56  -544.345713    2             
iter:  15  13:01:46  -7.45  -4.74  -544.345691    2             

Converged after 15 iterations.

Dipole moment: (93.584889, -17.545666, 0.982780) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.103532
Potential:     +915.871289
External:        +0.000000
XC:            -256.479111
Entropy (-ST):   -1.013276
Local:          +21.872302
--------------------------
Free energy:   -544.852328
Extrapolated:  -544.345691

Fermi level: -1.90829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02704    0.38314
  0   593     -1.98074    0.33679
  0   594     -1.89414    0.23234
  0   595     -1.87179    0.20487

  1   592     -2.03629    0.39122
  1   593     -2.02988    0.38567
  1   594     -1.98812    0.34481
  1   595     -1.86113    0.19212


No gap

Forces in eV/Ang:
  0 Cu    0.00115   -0.00745    0.03443
  1 Cu   -0.00852    0.00215    0.05502
  2 Cu   -0.00006   -0.00597    0.03821
  3 Cu    0.00217    0.00243    0.03264
  4 Cu   -0.00631   -0.01866   -0.06374
  5 Cu   -0.00252    0.01385    0.06009
  6 Cu   -0.00725   -0.00852   -0.05084
  7 Cu   -0.02537   -0.01385   -0.06701
  8 Cu    0.00344    0.00271   -0.00158
  9 Cu   -0.00018   -0.00045   -0.00766
 10 Cu   -0.00033    0.00531   -0.00095
 11 Cu   -0.00226   -0.00167   -0.00249
 12 Cu    0.00249    0.00330    0.00426
 13 Cu    0.00413   -0.00426    0.00064
 14 Cu   -0.00036   -0.00066   -0.00574
 15 Cu    0.00764   -0.00332    0.00063
 16 Cu   -0.00051    0.00502    0.04967
 17 Cu    0.00930   -0.00026    0.03967
 18 Cu    0.00590    0.00015    0.03566
 19 Cu   -0.01042   -0.00059    0.04074
 20 Cu   -0.01669   -0.04165   -0.00828
 21 Cu   -0.00241    0.00936   -0.04253
 22 Cu   -0.01617    0.01886   -0.05919
 23 Cu    0.00131    0.00231   -0.00660
 24 Cu    0.00638   -0.00326    0.00163
 25 Cu   -0.00277    0.00631    0.00068
 26 Cu   -0.00825   -0.00286    0.00300
 27 Cu   -0.00497   -0.00479   -0.00497
 28 Cu   -0.00610    0.00713   -0.00825
 29 Cu   -0.00917   -0.00435   -0.00309
 30 Cu    0.00160   -0.00312    0.05075
 31 Cu    0.00806    0.00009    0.04646
 32 Cu    0.00462    0.00084   -0.10386
 33 Cu    0.00926   -0.01914   -0.08322
 34 Cu    0.00511   -0.00051    0.01165
 35 Cu   -0.00078   -0.00511    0.00406
 36 Cu    0.00123   -0.00154   -0.00059
 37 Cu    0.00708   -0.00061   -0.01257
 38 Cu   -0.00309    0.00149    0.04083
 39 Cu    0.00244    0.00895    0.05610
 40 Cu   -0.00379   -0.00288   -0.06707
 41 Cu    0.00012   -0.01278   -0.04787
 42 Cu    0.00722    0.00509   -0.02108
 43 Cu    0.00166    0.00234   -0.00360
 44 Cu    0.00076    0.00830   -0.00717
 45 Cu   -0.00442   -0.00084   -0.01081
 46 Cu    0.00024    0.00563   -0.00418
 47 Cu    0.00508    0.00140    0.00086
 48 H    -0.01112    0.02975    0.00327
 49 H    -0.00570   -0.01216   -0.03508
 50 H    -0.03022    0.00164    0.02100
 51 H    -0.01845    0.00585   -0.00290
 52 H    -0.00549    0.00928   -0.01575
 53 H    -0.07072   -0.07550    0.01035
 54 H    -0.01499    0.00550   -0.07569
 55 H    -0.03637   -0.02210   -0.00475
 56 H    -0.02780    0.01222   -0.00590
 57 H    -0.00899    0.00203    0.00682
 58 H    -0.01660   -0.03334   -0.04245
 59 H     0.01000   -0.02976   -0.01437
 60 H    -0.04027    0.00798    0.00223
 61 H     0.00242   -0.01172   -0.04645
 62 H     0.02280    0.05606    0.00336
 63 H    -0.00328    0.01208    0.04149
 64 H    -0.00077   -0.00841   -0.00373
 65 H     0.01422   -0.00365   -0.00309
 66 O     0.03211    0.00845    0.04615
 67 O     0.02759   -0.00181    0.01551
 68 O    -0.03659   -0.06957   -0.04976
 69 O     0.08757   -0.02284   -0.00314
 70 O     0.01685    0.01078    0.05130
 71 O     0.03322   -0.00122    0.05199
 72 O     0.01027    0.09036    0.07715
 73 O     0.01846    0.00833    0.00664
 74 Cu    0.00339   -0.00527    0.03627
 75 Cu   -0.00838    0.00071    0.05220
 76 Cu   -0.00148   -0.00576    0.04048
 77 Cu    0.00142    0.00237    0.03014
 78 Cu   -0.02008   -0.01761   -0.06543
 79 Cu   -0.00037    0.01801    0.04188
 80 Cu   -0.00384   -0.01903   -0.06899
 81 Cu   -0.02592   -0.00965   -0.07335
 82 Cu    0.00057    0.00179    0.00665
 83 Cu   -0.00389   -0.00207   -0.00021
 84 Cu   -0.00406    0.00331   -0.00335
 85 Cu   -0.00207   -0.00475    0.00457
 86 Cu   -0.00253   -0.00585    0.00540
 87 Cu    0.01354    0.00569    0.00410
 88 Cu    0.00082   -0.00043   -0.01202
 89 Cu    0.01335    0.00434   -0.00079
 90 Cu   -0.00134    0.00351    0.04918
 91 Cu    0.00937    0.00090    0.03889
 92 Cu    0.00546    0.00169    0.03597
 93 Cu   -0.00956   -0.00103    0.04343
 94 Cu   -0.01081   -0.03915   -0.00654
 95 Cu    0.00224    0.01459   -0.05766
 96 Cu   -0.01512    0.01859   -0.07171
 97 Cu   -0.00329    0.00420    0.00021
 98 Cu   -0.00272   -0.00303    0.00440
 99 Cu   -0.00669    0.00251    0.00305
100 Cu   -0.00540   -0.00127    0.00615
101 Cu   -0.00366    0.00162   -0.00338
102 Cu   -0.00353    0.00681   -0.00509
103 Cu   -0.01022   -0.00511    0.00023
104 Cu   -0.00007   -0.00193    0.04998
105 Cu    0.00749    0.00043    0.04286
106 Cu    0.01166   -0.00209   -0.08844
107 Cu    0.00141   -0.00760   -0.08331
108 Cu   -0.00036    0.00097    0.01225
109 Cu   -0.00402   -0.00579    0.00373
110 Cu    0.00796    0.00169    0.00562
111 Cu   -0.00252    0.00648   -0.00187
112 Cu   -0.00284    0.00221    0.03964
113 Cu    0.00135    0.00627    0.05471
114 Cu   -0.00574   -0.01169   -0.06933
115 Cu    0.00393   -0.00914   -0.06248
116 Cu    0.00415    0.00402   -0.02255
117 Cu    0.00308    0.00210    0.00381
118 Cu   -0.00447    0.00690   -0.01068
119 Cu    0.00623   -0.00148    0.00022
120 Cu    0.00155   -0.00197    0.00222
121 Cu    0.00462    0.00426    0.00257
122 H    -0.03528    0.04688    0.00128
123 H     0.00527    0.00840    0.05508
124 H     0.07532    0.00601   -0.02619
125 H     0.06037   -0.00100   -0.01474
126 H    -0.00224    0.00572    0.02594
127 H    -0.02022   -0.04825   -0.01603
128 H    -0.01240   -0.06378   -0.02423
129 H    -0.00984    0.02704   -0.00231
130 H     0.00842   -0.03078   -0.00187
131 H    -0.00233    0.00771    0.01176
132 H    -0.00492    0.00589    0.01567
133 H    -0.02919    0.00787    0.01193
134 H     0.00128    0.00209    0.05889
135 H     0.00559   -0.00748    0.01444
136 H     0.00946   -0.00460    0.03538
137 H     0.02678    0.05126    0.03043
138 H     0.01890   -0.00403    0.02163
139 O    -0.01821   -0.03383   -0.04920
140 O     0.02244   -0.01300   -0.01606
141 O     0.05614    0.01928   -0.02214
142 O    -0.07752    0.06361    0.04586
143 O     0.01118    0.00697   -0.03777
144 O     0.05488   -0.00452   -0.08775
145 O    -0.13489    0.11817    0.01765
146 O    -0.04971   -0.06213   -0.04838
147 H    -0.00581   -0.00330   -0.00310
148 H    -0.00800   -0.00697   -0.01040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145075    1.476484   14.202989    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442962    3.691217   14.183606    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738010    1.478127   14.205895    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012420    3.695337   14.190889    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283819    4.443294   16.348256    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989934    2.200274   16.336377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699020    4.443329   16.273521    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428810    2.198878   16.294948    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727500    5.927960   14.196607    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010621    8.146582   14.190974    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292192    5.907405   14.211064    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578849    8.153105   14.177716    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579840    6.656257   16.267343    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285597    8.853732   16.287134    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002408    6.652980   16.313579    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293915    1.467104   14.184268    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580485    3.701626   14.185781    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167166    4.444175   16.260274    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580072    2.199993   16.308981    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159120    5.927799   14.185926    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441127    8.144173   14.185510    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718177    8.880645   16.278432    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432602    6.664330   16.309853    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144606    8.877294   16.275252    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352693    1.839448   19.725846    ( 0.0000,  0.0000,  0.0000)
  49 H      7.578102    2.622468   18.596448    ( 0.0000,  0.0000,  0.0000)
  50 H      6.143598    2.354807   20.113175    ( 0.0000,  0.0000,  0.0000)
  51 H      3.098678    4.541534   19.679830    ( 0.0000,  0.0000,  0.0000)
  52 H      4.258303    4.505559   18.581354    ( 0.0000,  0.0000,  0.0000)
  53 H      0.905093    4.027720   19.665237    ( 0.0000,  0.0000,  0.0000)
  54 H      1.534393    4.925684   18.528115    ( 0.0000,  0.0000,  0.0000)
  55 H      4.719092    1.441718   20.044570    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661725    3.192678   20.036817    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422329    6.188994   19.671316    ( 0.0000,  0.0000,  0.0000)
  58 H      7.577791    6.621639   18.579842    ( 0.0000,  0.0000,  0.0000)
  59 H      6.762194    6.698396   19.997542    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060194    9.043895   19.669518    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209216    8.908940   18.581190    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798420    8.476250   19.707212    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361342    9.368717   18.547137    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866211    5.947649   20.290317    ( 0.0000,  0.0000,  0.0000)
  65 H      4.843966    7.530667   20.276726    ( 0.0000,  0.0000,  0.0000)
  66 O      7.687984    2.519979   19.598014    ( 0.0000,  0.0000,  0.0000)
  67 O      4.114085    4.444896   19.581194    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338090    0.413578   19.559886    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156325    2.316061   20.429621    ( 0.0000,  0.0000,  0.0000)
  70 O      7.728473    6.664137   19.576454    ( 0.0000,  0.0000,  0.0000)
  71 O      4.071410    8.976537   19.580517    ( 0.0000,  0.0000,  0.0000)
  72 O      1.482454    4.859309   19.539214    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357729    6.746982   20.635820    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854277    1.479990   14.197768    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149327    3.693085   14.184735    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447505    1.478619   14.205387    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725251    3.694088   14.182214    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997796    4.440205   16.332473    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696130    2.194164   16.329855    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414281    4.442900   16.251854    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136372    2.200616   16.294452    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441708    5.930820   14.191582    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724288    8.148809   14.190432    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007287    5.908286   14.211245    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291418    8.151083   14.183152    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293380    6.651070   16.282482    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999060    8.846057   16.297421    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.716021    6.654238   16.311664    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006075    1.463542   14.185506    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293937    3.698217   14.180526    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876804    4.447107   16.277551    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293368    2.194314   16.308877    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870513    5.926252   14.187896    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153734    8.146861   14.179824    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428400    8.880199   16.277285    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147114    6.671162   16.298620    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855170    8.882046   16.260498    ( 0.0000,  0.0000,  0.0000)
 122 H      8.178635    1.623389   19.684526    ( 0.0000,  0.0000,  0.0000)
 123 H     15.038132    2.706666   18.633367    ( 0.0000,  0.0000,  0.0000)
 124 H     13.626778    2.514703   20.211880    ( 0.0000,  0.0000,  0.0000)
 125 H     10.156371    4.615197   19.886532    ( 0.0000,  0.0000,  0.0000)
 126 H     11.626223    4.518566   18.535865    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635621    3.805894   19.993621    ( 0.0000,  0.0000,  0.0000)
 128 H     12.311139    1.605849   20.116222    ( 0.0000,  0.0000,  0.0000)
 129 H     12.024745    3.604936   19.896580    ( 0.0000,  0.0000,  0.0000)
 130 H      8.582750    5.498121   19.941560    ( 0.0000,  0.0000,  0.0000)
 131 H     15.100015    7.040992   18.555581    ( 0.0000,  0.0000,  0.0000)
 132 H     13.827346    6.712674   20.074585    ( 0.0000,  0.0000,  0.0000)
 133 H     10.742193    8.908443   19.657819    ( 0.0000,  0.0000,  0.0000)
 134 H     11.905257    8.891259   18.579976    ( 0.0000,  0.0000,  0.0000)
 135 H      8.515169    8.219790   19.674262    ( 0.0000,  0.0000,  0.0000)
 136 H      9.053611    9.133703   18.517775    ( 0.0000,  0.0000,  0.0000)
 137 H     12.351938    5.795572   20.026821    ( 0.0000,  0.0000,  0.0000)
 138 H     12.344764    7.510464   20.088484    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237043    2.694450   19.621895    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562624    4.537278   19.544448    ( 0.0000,  0.0000,  0.0000)
 141 O      9.028374    0.182889   19.531848    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643460    2.493261   20.448167    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216049    6.988570   19.564620    ( 0.0000,  0.0000,  0.0000)
 144 O     11.757833    8.885963   19.583662    ( 0.0000,  0.0000,  0.0000)
 145 O      9.151785    4.653690   20.263816    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830411    6.643244   20.434707    ( 0.0000,  0.0000,  0.0000)
 147 H      6.308979    2.930584   17.236998    ( 0.0000,  0.0000,  0.0000)
 148 H     14.008897    2.929579   17.219318    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:03:12  -3.75   +inf  -544.352107    3             
iter:   2  13:04:01  -5.09  -3.51  -544.349993    3             
iter:   3  13:04:50  -5.34  -3.60  -544.348318    3             
iter:   4  13:05:40  -5.19  -3.72  -544.348501    3             
iter:   5  13:06:30  -5.68  -3.70  -544.347514    2             
iter:   6  13:07:19  -5.89  -3.82  -544.347169    2             
iter:   7  13:08:08  -6.09  -4.01  -544.346996    2             
iter:   8  13:08:58  -6.24  -4.22  -544.346909    2             
iter:   9  13:09:47  -6.69  -4.29  -544.346798    2             
iter:  10  13:10:36  -6.88  -4.46  -544.346798    2             
iter:  11  13:11:25  -6.72  -4.60  -544.346927    2             
iter:  12  13:12:15  -7.13  -4.52  -544.346861    2             
iter:  13  13:13:04  -8.10  -4.86  -544.346875    2             

Converged after 13 iterations.

Dipole moment: (93.724189, -18.129489, 0.984004) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.110086
Potential:     +915.889277
External:        +0.000000
XC:            -256.493982
Entropy (-ST):   -1.013290
Local:          +21.874561
--------------------------
Free energy:   -544.853520
Extrapolated:  -544.346875

Fermi level: -1.90743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02583    0.38283
  0   593     -1.97993    0.33685
  0   594     -1.89332    0.23239
  0   595     -1.87095    0.20489

  1   592     -2.03551    0.39129
  1   593     -2.02872    0.38540
  1   594     -1.98727    0.34481
  1   595     -1.86015    0.19197


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00753    0.03543
  1 Cu   -0.00848    0.00244    0.05582
  2 Cu   -0.00027   -0.00607    0.03892
  3 Cu    0.00179    0.00290    0.03333
  4 Cu   -0.00693   -0.01787   -0.06490
  5 Cu   -0.00360    0.01521    0.06098
  6 Cu   -0.00779   -0.00860   -0.05085
  7 Cu   -0.02486   -0.01316   -0.06695
  8 Cu    0.00559    0.00312   -0.01074
  9 Cu   -0.00093   -0.00233   -0.00497
 10 Cu   -0.00268    0.00292   -0.00148
 11 Cu   -0.00120    0.00063   -0.00305
 12 Cu    0.00342    0.00353    0.00145
 13 Cu   -0.00114   -0.00402    0.00426
 14 Cu    0.00013   -0.00229    0.00022
 15 Cu    0.00965    0.00244    0.00305
 16 Cu   -0.00032    0.00495    0.05063
 17 Cu    0.00956   -0.00034    0.04065
 18 Cu    0.00553    0.00012    0.03660
 19 Cu   -0.01042   -0.00078    0.04181
 20 Cu   -0.01658   -0.04186   -0.00943
 21 Cu   -0.00340    0.00930   -0.04294
 22 Cu   -0.01597    0.01835   -0.05862
 23 Cu    0.00051    0.00074   -0.00489
 24 Cu    0.00418   -0.00221    0.00369
 25 Cu   -0.00303    0.00176    0.00280
 26 Cu   -0.00499   -0.00374    0.00307
 27 Cu   -0.00382    0.00006    0.00026
 28 Cu   -0.00430    0.00361    0.00380
 29 Cu   -0.00367   -0.00199    0.00098
 30 Cu    0.00182   -0.00319    0.05162
 31 Cu    0.00826    0.00027    0.04712
 32 Cu    0.00569    0.00148   -0.10245
 33 Cu    0.00788   -0.01939   -0.08150
 34 Cu    0.00046   -0.00194    0.00783
 35 Cu    0.00088    0.00294    0.00533
 36 Cu    0.00306   -0.00155   -0.00066
 37 Cu    0.00907    0.00152   -0.00156
 38 Cu   -0.00323    0.00147    0.04173
 39 Cu    0.00210    0.00867    0.05716
 40 Cu   -0.00513   -0.00270   -0.06707
 41 Cu   -0.00104   -0.01281   -0.04944
 42 Cu    0.00593    0.00620   -0.02206
 43 Cu    0.00076   -0.00161   -0.00468
 44 Cu    0.00106    0.00705   -0.00567
 45 Cu    0.00034   -0.00306   -0.00555
 46 Cu    0.00380    0.00445   -0.00059
 47 Cu    0.00442   -0.00131    0.00520
 48 H    -0.00162    0.01309    0.00346
 49 H     0.00265   -0.01759   -0.01225
 50 H    -0.00115    0.00102    0.00949
 51 H    -0.03407    0.00691   -0.00184
 52 H    -0.00339    0.00749   -0.01804
 53 H    -0.04648   -0.04733    0.00174
 54 H    -0.01414    0.00120   -0.04478
 55 H    -0.02787   -0.01628   -0.00420
 56 H    -0.02249    0.01168   -0.00907
 57 H     0.00339   -0.00783    0.00317
 58 H    -0.00818   -0.02476   -0.00871
 59 H     0.00850   -0.03310   -0.00374
 60 H    -0.00785    0.00357    0.00101
 61 H     0.00172   -0.00916   -0.02085
 62 H     0.00998    0.03337    0.00482
 63 H    -0.00323    0.01180    0.01371
 64 H    -0.01191   -0.01781   -0.01119
 65 H    -0.00278    0.00093   -0.00514
 66 O    -0.00189    0.02514    0.01160
 67 O     0.04603   -0.00780    0.01730
 68 O    -0.02571   -0.03787   -0.01878
 69 O     0.03721   -0.03122    0.01068
 70 O     0.01593   -0.02396    0.00648
 71 O    -0.00298    0.00181    0.02185
 72 O     0.01233    0.06403    0.05241
 73 O     0.02972    0.02613    0.01627
 74 Cu    0.00331   -0.00528    0.03734
 75 Cu   -0.00831    0.00089    0.05301
 76 Cu   -0.00136   -0.00584    0.04108
 77 Cu    0.00135    0.00253    0.03098
 78 Cu   -0.01973   -0.01726   -0.06557
 79 Cu   -0.00096    0.01938    0.04339
 80 Cu   -0.00442   -0.01898   -0.06731
 81 Cu   -0.02539   -0.00965   -0.07168
 82 Cu    0.00428    0.00136   -0.00328
 83 Cu   -0.00165   -0.00134    0.00398
 84 Cu   -0.00396    0.00239   -0.00486
 85 Cu   -0.00065   -0.00234    0.00155
 86 Cu   -0.00109   -0.00106    0.00517
 87 Cu    0.00525    0.00215    0.00729
 88 Cu   -0.00463   -0.00175   -0.00539
 89 Cu    0.01067    0.00884    0.00556
 90 Cu   -0.00098    0.00360    0.04978
 91 Cu    0.00946    0.00067    0.03973
 92 Cu    0.00541    0.00166    0.03702
 93 Cu   -0.00933   -0.00110    0.04440
 94 Cu   -0.01121   -0.03949   -0.00491
 95 Cu    0.00221    0.01445   -0.05601
 96 Cu   -0.01560    0.01838   -0.06890
 97 Cu   -0.00192    0.00189    0.00171
 98 Cu   -0.00076   -0.00253    0.00217
 99 Cu   -0.00590   -0.00042    0.00068
100 Cu   -0.00262   -0.00181    0.00193
101 Cu   -0.00203   -0.00015   -0.00137
102 Cu   -0.00351    0.00995    0.00064
103 Cu   -0.00921   -0.00628   -0.00001
104 Cu    0.00008   -0.00209    0.05048
105 Cu    0.00768    0.00081    0.04350
106 Cu    0.01193   -0.00185   -0.08577
107 Cu    0.00091   -0.00886   -0.08275
108 Cu   -0.00207   -0.00048    0.00728
109 Cu   -0.00180    0.00022   -0.00063
110 Cu    0.00569   -0.00117    0.00222
111 Cu   -0.00073    0.00320    0.00293
112 Cu   -0.00278    0.00210    0.04088
113 Cu    0.00121    0.00620    0.05591
114 Cu   -0.00590   -0.01151   -0.07018
115 Cu    0.00372   -0.00884   -0.06290
116 Cu    0.00399    0.00462   -0.02408
117 Cu    0.00242   -0.00262    0.00734
118 Cu   -0.00334    0.00559   -0.00769
119 Cu    0.00290   -0.00120    0.00087
120 Cu   -0.00085   -0.00120    0.00118
121 Cu    0.00156   -0.00345    0.00989
122 H    -0.00895    0.00935    0.00220
123 H     0.00153    0.00870    0.02637
124 H     0.01305    0.00733   -0.00914
125 H     0.01497    0.00149    0.00096
126 H    -0.00421    0.00037    0.00390
127 H    -0.00433   -0.01368   -0.00643
128 H    -0.00970   -0.04468   -0.01486
129 H    -0.00364    0.00283    0.00363
130 H    -0.00768   -0.00951   -0.00962
131 H    -0.00053    0.00489   -0.00166
132 H    -0.01541    0.00245    0.01563
133 H    -0.01194    0.00223    0.01108
134 H     0.00400    0.00068    0.04941
135 H     0.01098   -0.01900    0.01483
136 H     0.01565   -0.00153   -0.01253
137 H     0.01399    0.03674    0.02363
138 H     0.01818   -0.01797    0.01896
139 O    -0.01777   -0.00933   -0.02307
140 O     0.02278    0.00565   -0.00751
141 O     0.02472    0.01923    0.01777
142 O    -0.00296    0.03473    0.01416
143 O    -0.00201    0.01515   -0.01507
144 O     0.04008   -0.00694   -0.07446
145 O    -0.04075    0.01971    0.00159
146 O    -0.01706   -0.01641   -0.03749
147 H    -0.00676   -0.00013   -0.00064
148 H    -0.00859   -0.00317   -0.00688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146168    1.476600   14.200083    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443376    3.690125   14.184317    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737103    1.477415   14.205987    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012918    3.695392   14.190606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284967    4.444261   16.348921    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988271    2.200356   16.338554    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698778    4.442778   16.275823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429065    2.200178   16.296210    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728029    5.927043   14.196834    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011282    8.146273   14.192217    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292565    5.907057   14.211487    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579203    8.152383   14.178142    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580736    6.657651   16.270292    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285691    8.855344   16.289791    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004096    6.653610   16.313950    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293242    1.466612   14.184554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581404    3.703008   14.185785    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167620    4.444011   16.261408    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580481    2.200852   16.310198    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159783    5.926284   14.185616    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441854    8.143826   14.185992    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718979    8.880438   16.279065    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434111    6.664412   16.310064    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145249    8.876590   16.275774    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352009    1.853175   19.723218    ( 0.0000,  0.0000,  0.0000)
  49 H      7.589013    2.607514   18.593122    ( 0.0000,  0.0000,  0.0000)
  50 H      6.145814    2.349333   20.112294    ( 0.0000,  0.0000,  0.0000)
  51 H      3.103974    4.541372   19.678035    ( 0.0000,  0.0000,  0.0000)
  52 H      4.268318    4.504837   18.581360    ( 0.0000,  0.0000,  0.0000)
  53 H      0.912572    4.030630   19.661888    ( 0.0000,  0.0000,  0.0000)
  54 H      1.545994    4.931289   18.526293    ( 0.0000,  0.0000,  0.0000)
  55 H      4.716833    1.441635   20.044893    ( 0.0000,  0.0000,  0.0000)
  56 H      4.665084    3.193640   20.035141    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427874    6.191584   19.672748    ( 0.0000,  0.0000,  0.0000)
  58 H      7.577495    6.584993   18.582089    ( 0.0000,  0.0000,  0.0000)
  59 H      6.761263    6.672704   20.000849    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058440    9.044097   19.669230    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207706    8.909560   18.580960    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794046    8.479979   19.708340    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358513    9.374315   18.547051    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864784    5.949277   20.292685    ( 0.0000,  0.0000,  0.0000)
  65 H      4.843231    7.530336   20.275616    ( 0.0000,  0.0000,  0.0000)
  66 O      7.692819    2.509323   19.599413    ( 0.0000,  0.0000,  0.0000)
  67 O      4.123835    4.443221   19.581849    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336076    0.416467   19.561357    ( 0.0000,  0.0000,  0.0000)
  69 O      5.159208    2.314868   20.430582    ( 0.0000,  0.0000,  0.0000)
  70 O      7.727898    6.628929   19.576763    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069037    8.976937   19.580723    ( 0.0000,  0.0000,  0.0000)
  72 O      1.491128    4.866476   19.541013    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358393    6.749523   20.633924    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855301    1.479929   14.194604    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150002    3.692759   14.186153    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446826    1.478317   14.204748    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725828    3.694043   14.182052    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998481    4.440981   16.332166    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694572    2.193965   16.330574    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412937    4.442078   16.252270    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.135688    2.202139   16.295486    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442193    5.930146   14.192385    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725253    8.148600   14.190705    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007567    5.907847   14.210523    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292304    8.150618   14.183223    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294304    6.651119   16.282158    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998945    8.847877   16.298258    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.716706    6.653807   16.310611    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005801    1.463134   14.185637    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294968    3.699158   14.179626    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876142    4.446817   16.278077    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292983    2.194149   16.309631    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870924    5.924959   14.189144    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.154027    8.146577   14.179472    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427986    8.880125   16.277353    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147389    6.671304   16.298767    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855539    8.881403   16.261839    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176657    1.608197   19.684703    ( 0.0000,  0.0000,  0.0000)
 123 H     15.039816    2.724189   18.633099    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627583    2.517275   20.211463    ( 0.0000,  0.0000,  0.0000)
 125 H     10.138828    4.612083   19.893896    ( 0.0000,  0.0000,  0.0000)
 126 H     11.624039    4.524375   18.534139    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635609    3.789028   19.999189    ( 0.0000,  0.0000,  0.0000)
 128 H     12.311922    1.602328   20.116640    ( 0.0000,  0.0000,  0.0000)
 129 H     12.022906    3.613074   19.892574    ( 0.0000,  0.0000,  0.0000)
 130 H      8.562730    5.485599   19.944088    ( 0.0000,  0.0000,  0.0000)
 131 H     15.102975    7.038105   18.556402    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826198    6.710406   20.076090    ( 0.0000,  0.0000,  0.0000)
 133 H     10.741601    8.899740   19.659850    ( 0.0000,  0.0000,  0.0000)
 134 H     11.904095    8.889341   18.578987    ( 0.0000,  0.0000,  0.0000)
 135 H      8.518509    8.193280   19.677157    ( 0.0000,  0.0000,  0.0000)
 136 H      9.051049    9.108270   18.516728    ( 0.0000,  0.0000,  0.0000)
 137 H     12.349996    5.795208   20.030234    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347256    7.507126   20.088720    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237938    2.705917   19.621052    ( 0.0000,  0.0000,  0.0000)
 140 O     11.564117    4.544309   19.544655    ( 0.0000,  0.0000,  0.0000)
 141 O      9.020570    0.165011   19.531829    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642377    2.494758   20.447505    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218141    6.986900   19.564316    ( 0.0000,  0.0000,  0.0000)
 144 O     11.757960    8.884463   19.583357    ( 0.0000,  0.0000,  0.0000)
 145 O      9.139013    4.640318   20.271136    ( 0.0000,  0.0000,  0.0000)
 146 O     12.828504    6.643755   20.434102    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306990    2.933153   17.238473    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006280    2.931372   17.218956    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:29  -3.39   +inf  -544.365620    3             
iter:   2  13:15:18  -4.56  -3.17  -544.358364    3             
iter:   3  13:16:08  -5.14  -3.29  -544.353932    2             
iter:   4  13:16:57  -4.69  -3.35  -544.349757    3             
iter:   5  13:17:46  -5.20  -3.53  -544.347021    3             
iter:   6  13:18:36  -5.44  -3.67  -544.346084    3             
iter:   7  13:19:25  -5.72  -3.81  -544.345946    2             
iter:   8  13:20:14  -5.92  -3.97  -544.345806    2             
iter:   9  13:21:04  -6.22  -4.10  -544.345733    2             
iter:  10  13:21:53  -6.64  -4.19  -544.345626    2             
iter:  11  13:22:42  -6.84  -4.26  -544.345641    2             
iter:  12  13:23:31  -6.80  -4.46  -544.345624    2             
iter:  13  13:24:21  -7.40  -4.59  -544.345617    2             

Converged after 13 iterations.

Dipole moment: (93.629869, -17.483248, 0.978750) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.775526
Potential:     +916.368005
External:        +0.000000
XC:            -256.299375
Entropy (-ST):   -1.013304
Local:          +21.867930
--------------------------
Free energy:   -544.852270
Extrapolated:  -544.345617

Fermi level: -1.91022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02918    0.38333
  0   593     -1.98242    0.33652
  0   594     -1.89602    0.23228
  0   595     -1.87384    0.20501

  1   592     -2.03803    0.39106
  1   593     -2.03187    0.38572
  1   594     -1.99005    0.34481
  1   595     -1.86298    0.19202


No gap

Forces in eV/Ang:
  0 Cu    0.00135   -0.00744    0.03272
  1 Cu   -0.00823    0.00262    0.05254
  2 Cu    0.00050   -0.00600    0.03766
  3 Cu    0.00261    0.00292    0.03129
  4 Cu   -0.00646   -0.01746   -0.06442
  5 Cu   -0.00183    0.01276    0.05627
  6 Cu   -0.00653   -0.00817   -0.04925
  7 Cu   -0.02520   -0.01415   -0.06539
  8 Cu   -0.00347    0.00132    0.01495
  9 Cu    0.00139    0.00485   -0.00300
 10 Cu    0.00506    0.00635    0.00276
 11 Cu   -0.00290   -0.00288    0.00433
 12 Cu   -0.00372   -0.00046    0.00072
 13 Cu    0.00836    0.00079   -0.00493
 14 Cu    0.00209    0.00326   -0.00810
 15 Cu   -0.00030   -0.00812   -0.00083
 16 Cu    0.00003    0.00479    0.04737
 17 Cu    0.00982   -0.00081    0.03746
 18 Cu    0.00608   -0.00000    0.03433
 19 Cu   -0.01020   -0.00101    0.03910
 20 Cu   -0.01667   -0.04250   -0.00751
 21 Cu   -0.00267    0.00956   -0.04279
 22 Cu   -0.01487    0.01969   -0.05827
 23 Cu   -0.00015    0.00164   -0.00171
 24 Cu    0.00357   -0.00248   -0.00085
 25 Cu   -0.00171    0.00562    0.00036
 26 Cu   -0.00537    0.00063    0.00436
 27 Cu   -0.00611   -0.00674   -0.01595
 28 Cu   -0.00500    0.00414   -0.01433
 29 Cu   -0.01261   -0.00714   -0.00157
 30 Cu    0.00199   -0.00298    0.04792
 31 Cu    0.00829    0.00074    0.04327
 32 Cu    0.00312    0.00004   -0.10370
 33 Cu    0.00898   -0.01689   -0.08607
 34 Cu    0.00765    0.00314    0.01327
 35 Cu   -0.00400   -0.01169    0.00335
 36 Cu    0.00049    0.00023    0.00379
 37 Cu   -0.00188    0.00167   -0.01479
 38 Cu   -0.00252    0.00135    0.04043
 39 Cu    0.00283    0.00859    0.05563
 40 Cu   -0.00389   -0.00357   -0.06583
 41 Cu    0.00010   -0.01355   -0.04678
 42 Cu    0.00738    0.00503   -0.02160
 43 Cu    0.00258    0.00551    0.00163
 44 Cu   -0.00103    0.00302   -0.00538
 45 Cu   -0.00655    0.00076   -0.00760
 46 Cu   -0.00240    0.00138   -0.00286
 47 Cu    0.00377    0.00756    0.00295
 48 H     0.04047   -0.06878    0.00750
 49 H     0.00205   -0.00782    0.10469
 50 H    -0.00487    0.00146    0.00742
 51 H     0.07917   -0.00139   -0.00423
 52 H     0.00225    0.00377    0.00031
 53 H     0.00906    0.05073    0.00911
 54 H    -0.01706    0.01018    0.06628
 55 H     0.00287    0.01044    0.01606
 56 H     0.00322   -0.00334    0.00764
 57 H     0.02053   -0.03449    0.00474
 58 H    -0.02423   -0.03425   -0.09155
 59 H     0.01614   -0.00164   -0.02391
 60 H    -0.03708    0.00675    0.00245
 61 H    -0.00375   -0.00607   -0.00196
 62 H     0.02455    0.05206   -0.00736
 63 H    -0.00879   -0.00024    0.07746
 64 H    -0.00723   -0.01786   -0.00288
 65 H    -0.02069    0.07089   -0.03632
 66 O    -0.02338    0.00522   -0.13957
 67 O    -0.10476    0.01661   -0.00268
 68 O    -0.03155   -0.04899   -0.08410
 69 O    -0.01891   -0.03924   -0.03041
 70 O     0.00093    0.06253    0.11021
 71 O     0.03101    0.00016    0.00264
 72 O    -0.05542   -0.07318   -0.07866
 73 O     0.06879   -0.07213    0.04797
 74 Cu    0.00266   -0.00519    0.03473
 75 Cu   -0.00897    0.00127    0.05148
 76 Cu   -0.00170   -0.00584    0.03769
 77 Cu    0.00079    0.00317    0.02769
 78 Cu   -0.02026   -0.01499   -0.06479
 79 Cu    0.00074    0.01734    0.03737
 80 Cu   -0.00442   -0.01908   -0.06702
 81 Cu   -0.02506   -0.00985   -0.07196
 82 Cu   -0.00524    0.00085    0.02192
 83 Cu   -0.00279   -0.00084   -0.00609
 84 Cu    0.00056    0.00417    0.00309
 85 Cu   -0.00237   -0.00417    0.00551
 86 Cu   -0.00179   -0.00607    0.00249
 87 Cu    0.01278    0.00617   -0.00292
 88 Cu    0.00840    0.00280   -0.01245
 89 Cu    0.00938   -0.00454   -0.00796
 90 Cu   -0.00159    0.00324    0.04924
 91 Cu    0.00984    0.00058    0.03897
 92 Cu    0.00442    0.00170    0.03543
 93 Cu   -0.01038   -0.00155    0.04338
 94 Cu   -0.01079   -0.03959   -0.00508
 95 Cu    0.00043    0.01420   -0.05612
 96 Cu   -0.01551    0.01894   -0.07229
 97 Cu   -0.00365    0.00335   -0.00420
 98 Cu   -0.00490   -0.00227    0.00206
 99 Cu   -0.00410    0.00156    0.00418
100 Cu   -0.00360    0.00011    0.00617
101 Cu   -0.00253    0.00049   -0.00262
102 Cu    0.00037   -0.00147   -0.00425
103 Cu   -0.00653   -0.00243    0.00223
104 Cu   -0.00017   -0.00167    0.04956
105 Cu    0.00778    0.00082    0.04252
106 Cu    0.00991   -0.00297   -0.08787
107 Cu    0.00218   -0.00412   -0.08427
108 Cu    0.00267    0.00461    0.01028
109 Cu   -0.00576   -0.00945    0.00970
110 Cu    0.00597    0.00389    0.00326
111 Cu    0.00252    0.00742   -0.00230
112 Cu   -0.00280    0.00227    0.03770
113 Cu    0.00058    0.00547    0.05368
114 Cu   -0.00598   -0.01452   -0.06802
115 Cu    0.00422   -0.01129   -0.06104
116 Cu    0.00436    0.00401   -0.02026
117 Cu    0.00288    0.00659   -0.00174
118 Cu   -0.00444    0.00316   -0.00617
119 Cu    0.00559   -0.00066   -0.00386
120 Cu    0.00277   -0.00185   -0.00059
121 Cu    0.00473    0.01149   -0.01222
122 H    -0.01752    0.02506    0.02573
123 H    -0.00435    0.00050    0.00388
124 H    -0.07150    0.00712    0.00979
125 H    -0.00592   -0.00041    0.01582
126 H    -0.00557    0.01146    0.07318
127 H    -0.06504   -0.09370   -0.03122
128 H     0.02933    0.07833    0.02446
129 H    -0.00117   -0.00444    0.00909
130 H    -0.00865   -0.02372   -0.00574
131 H    -0.00464    0.00537   -0.03412
132 H    -0.02431    0.00296    0.01717
133 H     0.03192    0.01618   -0.00043
134 H    -0.00477    0.00501    0.06986
135 H     0.04411    0.08257   -0.00262
136 H     0.00451   -0.00190    0.01298
137 H    -0.01658   -0.00865   -0.01358
138 H    -0.04101    0.08019   -0.02186
139 O    -0.05665    0.07709   -0.00860
140 O    -0.01976    0.02102   -0.07815
141 O     0.00778   -0.09159    0.02414
142 O     0.04113   -0.09628   -0.04447
143 O    -0.04453    0.05114    0.02264
144 O    -0.01349    0.00683   -0.08510
145 O     0.03183    0.16005    0.01196
146 O     0.10958   -0.08946    0.04100
147 H    -0.00133   -0.00503   -0.00670
148 H    -0.00340   -0.00596   -0.00871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145509    1.476530   14.201836    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443126    3.690784   14.183888    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737650    1.477845   14.205931    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012618    3.695359   14.190777    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284275    4.443678   16.348520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989274    2.200307   16.337241    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698924    4.443110   16.274435    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428911    2.199394   16.295449    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727710    5.927596   14.196697    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010883    8.146459   14.191467    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292340    5.907267   14.211232    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578990    8.152819   14.177885    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580195    6.656810   16.268514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285634    8.854372   16.288189    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003078    6.653230   16.313726    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293648    1.466909   14.184381    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580850    3.702175   14.185783    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167346    4.444110   16.260724    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580234    2.200334   16.309464    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159383    5.927197   14.185803    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441415    8.144035   14.185701    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718496    8.880563   16.278683    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433201    6.664362   16.309937    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144862    8.877015   16.275459    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352421    1.844896   19.724803    ( 0.0000,  0.0000,  0.0000)
  49 H      7.582433    2.616532   18.595128    ( 0.0000,  0.0000,  0.0000)
  50 H      6.144478    2.352634   20.112825    ( 0.0000,  0.0000,  0.0000)
  51 H      3.100780    4.541470   19.679118    ( 0.0000,  0.0000,  0.0000)
  52 H      4.262278    4.505273   18.581356    ( 0.0000,  0.0000,  0.0000)
  53 H      0.908061    4.028875   19.663908    ( 0.0000,  0.0000,  0.0000)
  54 H      1.538997    4.927909   18.527392    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718196    1.441685   20.044698    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663058    3.193060   20.036152    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424530    6.190022   19.671884    ( 0.0000,  0.0000,  0.0000)
  58 H      7.577674    6.607094   18.580734    ( 0.0000,  0.0000,  0.0000)
  59 H      6.761824    6.688199   19.998854    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059498    9.043975   19.669404    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208617    8.909186   18.581099    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796684    8.477730   19.707660    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360219    9.370939   18.547103    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865645    5.948295   20.291257    ( 0.0000,  0.0000,  0.0000)
  65 H      4.843674    7.530536   20.276285    ( 0.0000,  0.0000,  0.0000)
  66 O      7.689903    2.515750   19.598569    ( 0.0000,  0.0000,  0.0000)
  67 O      4.117955    4.444231   19.581454    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337291    0.414725   19.560470    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157469    2.315587   20.430002    ( 0.0000,  0.0000,  0.0000)
  70 O      7.728245    6.650162   19.576577    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070468    8.976696   19.580599    ( 0.0000,  0.0000,  0.0000)
  72 O      1.485897    4.862154   19.539928    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357993    6.747991   20.635067    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854684    1.479966   14.196512    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149595    3.692956   14.185298    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447236    1.478499   14.205133    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725480    3.694070   14.182149    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998068    4.440513   16.332351    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695511    2.194085   16.330140    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413747    4.442574   16.252019    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136100    2.201221   16.294863    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441900    5.930553   14.191900    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724671    8.148726   14.190540    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007398    5.908112   14.210958    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291770    8.150899   14.183180    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293747    6.651090   16.282353    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.999014    8.846779   16.297753    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.716293    6.654067   16.311246    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005966    1.463380   14.185558    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294346    3.698591   14.180168    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876541    4.446992   16.277760    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293215    2.194248   16.309177    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870676    5.925739   14.188391    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153851    8.146748   14.179684    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428236    8.880170   16.277312    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147223    6.671219   16.298678    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855316    8.881791   16.261030    ( 0.0000,  0.0000,  0.0000)
 122 H      8.177850    1.617359   19.684596    ( 0.0000,  0.0000,  0.0000)
 123 H     15.038800    2.713621   18.633261    ( 0.0000,  0.0000,  0.0000)
 124 H     13.627097    2.515724   20.211714    ( 0.0000,  0.0000,  0.0000)
 125 H     10.149408    4.613961   19.889455    ( 0.0000,  0.0000,  0.0000)
 126 H     11.625356    4.520872   18.535180    ( 0.0000,  0.0000,  0.0000)
 127 H      8.635616    3.799199   19.995831    ( 0.0000,  0.0000,  0.0000)
 128 H     12.311450    1.604452   20.116388    ( 0.0000,  0.0000,  0.0000)
 129 H     12.024015    3.608166   19.894990    ( 0.0000,  0.0000,  0.0000)
 130 H      8.574804    5.493151   19.942563    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101190    7.039846   18.555907    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826890    6.711774   20.075182    ( 0.0000,  0.0000,  0.0000)
 133 H     10.741958    8.904988   19.658625    ( 0.0000,  0.0000,  0.0000)
 134 H     11.904796    8.890498   18.579583    ( 0.0000,  0.0000,  0.0000)
 135 H      8.516495    8.209268   19.675411    ( 0.0000,  0.0000,  0.0000)
 136 H      9.052594    9.123608   18.517359    ( 0.0000,  0.0000,  0.0000)
 137 H     12.351167    5.795427   20.028176    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345754    7.509139   20.088578    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237398    2.699001   19.621561    ( 0.0000,  0.0000,  0.0000)
 140 O     11.563216    4.540068   19.544530    ( 0.0000,  0.0000,  0.0000)
 141 O      9.025277    0.175793   19.531840    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643030    2.493855   20.447904    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216880    6.987907   19.564499    ( 0.0000,  0.0000,  0.0000)
 144 O     11.757883    8.885367   19.583541    ( 0.0000,  0.0000,  0.0000)
 145 O      9.146716    4.648383   20.266721    ( 0.0000,  0.0000,  0.0000)
 146 O     12.829654    6.643446   20.434467    ( 0.0000,  0.0000,  0.0000)
 147 H      6.308189    2.931604   17.237583    ( 0.0000,  0.0000,  0.0000)
 148 H     14.007858    2.930291   17.219174    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:25:46  -3.87   +inf  -544.354011    3             
iter:   2  13:26:35  -5.13  -3.47  -544.351146    3             
iter:   3  13:27:25  -5.60  -3.57  -544.350602    2             
iter:   4  13:28:14  -5.10  -3.59  -544.348996    2             
iter:   5  13:29:03  -5.73  -3.71  -544.348025    2             
iter:   6  13:29:52  -5.80  -3.91  -544.347710    2             
iter:   7  13:30:42  -6.19  -4.05  -544.347745    2             
iter:   8  13:31:31  -6.50  -4.17  -544.347664    2             
iter:   9  13:32:20  -6.79  -4.34  -544.347559    2             
iter:  10  13:33:09  -7.22  -4.46  -544.347579    2             
iter:  11  13:33:59  -7.39  -4.52  -544.347561    2             
iter:  12  13:34:48  -7.72  -4.70  -544.347570    2             

Converged after 12 iterations.

Dipole moment: (93.687661, -17.896607, 0.983187) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.139890
Potential:     +915.861525
External:        +0.000000
XC:            -256.443029
Entropy (-ST):   -1.013347
Local:          +21.880496
--------------------------
Free energy:   -544.854243
Extrapolated:  -544.347570

Fermi level: -1.90807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02673    0.38306
  0   593     -1.98047    0.33675
  0   594     -1.89388    0.23230
  0   595     -1.87165    0.20497

  1   592     -2.03603    0.39119
  1   593     -2.02948    0.38551
  1   594     -1.98789    0.34479
  1   595     -1.86078    0.19196


No gap

Forces in eV/Ang:
  0 Cu    0.00191   -0.00636    0.03436
  1 Cu   -0.00748    0.00164    0.05373
  2 Cu    0.00028   -0.00513    0.03966
  3 Cu    0.00267    0.00232    0.03325
  4 Cu   -0.00741   -0.01882   -0.06532
  5 Cu   -0.00352    0.01453    0.05963
  6 Cu   -0.00708   -0.00939   -0.05199
  7 Cu   -0.02553   -0.01324   -0.06785
  8 Cu    0.00204    0.00159   -0.00348
  9 Cu   -0.00052   -0.00012   -0.00710
 10 Cu   -0.00094    0.00340   -0.00175
 11 Cu   -0.00181   -0.00025   -0.00080
 12 Cu    0.00172    0.00217    0.00077
 13 Cu    0.00376   -0.00179    0.00122
 14 Cu    0.00083    0.00059   -0.00533
 15 Cu    0.00594   -0.00184   -0.00035
 16 Cu    0.00057    0.00367    0.04801
 17 Cu    0.01019    0.00055    0.03802
 18 Cu    0.00615   -0.00094    0.03561
 19 Cu   -0.00952    0.00004    0.03995
 20 Cu   -0.01648   -0.04109   -0.00986
 21 Cu   -0.00359    0.00904   -0.04319
 22 Cu   -0.01462    0.01851   -0.05921
 23 Cu    0.00018    0.00205   -0.00426
 24 Cu    0.00286   -0.00293    0.00203
 25 Cu   -0.00194    0.00326    0.00369
 26 Cu   -0.00448   -0.00357    0.00456
 27 Cu   -0.00342   -0.00330   -0.00719
 28 Cu   -0.00362    0.00269   -0.00313
 29 Cu   -0.00615   -0.00319   -0.00264
 30 Cu    0.00290   -0.00193    0.04878
 31 Cu    0.00880   -0.00074    0.04413
 32 Cu    0.00537    0.00123   -0.10560
 33 Cu    0.00803   -0.01940   -0.08283
 34 Cu    0.00263   -0.00008    0.00885
 35 Cu   -0.00020   -0.00126    0.00541
 36 Cu    0.00312   -0.00031   -0.00198
 37 Cu    0.00551    0.00182   -0.00442
 38 Cu   -0.00260    0.00057    0.04248
 39 Cu    0.00271    0.00926    0.05734
 40 Cu   -0.00491   -0.00210   -0.06574
 41 Cu   -0.00141   -0.01200   -0.04844
 42 Cu    0.00573    0.00555   -0.02128
 43 Cu    0.00130    0.00210   -0.00458
 44 Cu   -0.00012    0.00566   -0.00681
 45 Cu   -0.00185   -0.00241   -0.00892
 46 Cu    0.00218    0.00305   -0.00383
 47 Cu    0.00462    0.00182   -0.00152
 48 H     0.01541   -0.02292    0.00532
 49 H    -0.00114   -0.00880    0.03447
 50 H    -0.00390    0.00240    0.00948
 51 H     0.00906    0.00412   -0.00178
 52 H    -0.00308    0.00641   -0.01084
 53 H    -0.02689   -0.01009    0.00609
 54 H    -0.01846    0.00391   -0.00054
 55 H    -0.01428   -0.00542    0.00416
 56 H    -0.01261    0.00642   -0.00215
 57 H     0.00871   -0.01923    0.00354
 58 H    -0.01407   -0.01865   -0.04225
 59 H     0.01079   -0.01628   -0.01184
 60 H    -0.01849    0.00456    0.00191
 61 H     0.00038   -0.00840   -0.01377
 62 H     0.01712    0.03916   -0.00011
 63 H    -0.00422    0.00540    0.03866
 64 H    -0.00918   -0.01936   -0.00914
 65 H    -0.00948    0.02874   -0.01712
 66 O    -0.00713    0.01358   -0.04480
 67 O    -0.01279    0.00023    0.01303
 68 O    -0.02872   -0.03956   -0.04023
 69 O     0.01609   -0.03530   -0.00397
 70 O     0.01053   -0.02477    0.04759
 71 O     0.01057    0.00232    0.01693
 72 O    -0.00978    0.01293    0.00767
 73 O     0.04042   -0.01332    0.02794
 74 Cu    0.00174   -0.00414    0.03645
 75 Cu   -0.00967   -0.00009    0.05334
 76 Cu   -0.00163   -0.00462    0.03833
 77 Cu    0.00012    0.00158    0.02913
 78 Cu   -0.01988   -0.01732   -0.06538
 79 Cu    0.00013    0.01899    0.03950
 80 Cu   -0.00447   -0.01999   -0.06655
 81 Cu   -0.02527   -0.00943   -0.07204
 82 Cu    0.00189    0.00122    0.00503
 83 Cu   -0.00144    0.00008   -0.00005
 84 Cu   -0.00170    0.00323   -0.00368
 85 Cu   -0.00179   -0.00246    0.00142
 86 Cu   -0.00319   -0.00339    0.00287
 87 Cu    0.00676    0.00440    0.00315
 88 Cu   -0.00114    0.00103   -0.00907
 89 Cu    0.01076    0.00539    0.00072
 90 Cu   -0.00140    0.00262    0.05099
 91 Cu    0.00956    0.00140    0.04094
 92 Cu    0.00396    0.00059    0.03699
 93 Cu   -0.01054   -0.00018    0.04498
 94 Cu   -0.01093   -0.03866   -0.00417
 95 Cu    0.00148    0.01394   -0.05498
 96 Cu   -0.01552    0.01835   -0.06915
 97 Cu   -0.00287    0.00234    0.00024
 98 Cu   -0.00230   -0.00283    0.00105
 99 Cu   -0.00565    0.00047    0.00095
100 Cu   -0.00265   -0.00073    0.00158
101 Cu   -0.00222   -0.00001   -0.00577
102 Cu   -0.00317    0.00536   -0.00503
103 Cu   -0.01055   -0.00567   -0.00230
104 Cu   -0.00064   -0.00110    0.05154
105 Cu    0.00783    0.00007    0.04452
106 Cu    0.01119   -0.00209   -0.08600
107 Cu    0.00220   -0.00789   -0.08500
108 Cu    0.00000    0.00101    0.00573
109 Cu   -0.00364   -0.00356    0.00034
110 Cu    0.00721    0.00186    0.00211
111 Cu   -0.00040    0.00513   -0.00259
112 Cu   -0.00307    0.00087    0.03878
113 Cu    0.00016    0.00710    0.05459
114 Cu   -0.00509   -0.01189   -0.07060
115 Cu    0.00400   -0.00890   -0.06230
116 Cu    0.00449    0.00407   -0.02253
117 Cu    0.00359    0.00069    0.00598
118 Cu   -0.00303    0.00350   -0.00693
119 Cu    0.00345   -0.00157   -0.00211
120 Cu    0.00038   -0.00230   -0.00087
121 Cu    0.00270    0.00006    0.00264
122 H    -0.01189    0.02166    0.01216
123 H    -0.00087   -0.00030    0.01732
124 H    -0.02209    0.00704   -0.00075
125 H     0.00956    0.00145    0.00598
126 H    -0.00364    0.00315    0.03139
127 H    -0.02847   -0.04049   -0.01794
128 H     0.00556    0.00619    0.00109
129 H    -0.00194   -0.00142    0.00693
130 H    -0.00623   -0.01033   -0.00977
131 H    -0.00314    0.00594   -0.01473
132 H    -0.01807    0.00351    0.01554
133 H     0.00474    0.00931    0.00576
134 H     0.00050    0.00194    0.05772
135 H     0.02467    0.02962    0.00711
136 H     0.01237    0.00576   -0.00316
137 H     0.00107    0.01741    0.00699
138 H    -0.00684    0.02206    0.00238
139 O    -0.02698    0.02757   -0.01616
140 O     0.01241    0.00858   -0.03289
141 O     0.02646   -0.02536    0.01822
142 O     0.01359   -0.01382   -0.00462
143 O    -0.01517    0.02857    0.00144
144 O     0.02162   -0.00285   -0.07568
145 O    -0.01024    0.07049    0.00999
146 O     0.03031   -0.04410   -0.00873
147 H    -0.00482   -0.00249   -0.00455
148 H    -0.00662   -0.00375   -0.00779

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146392    1.476976   14.198557    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442927    3.690061   14.183317    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736699    1.477774   14.205468    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012659    3.695385   14.190209    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285351    4.443875   16.348924    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988182    2.199794   16.338868    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698445    4.442539   16.275037    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429785    2.200563   16.295921    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727619    5.927182   14.195901    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011484    8.145884   14.192359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292096    5.907084   14.211728    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578645    8.151793   14.178729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580004    6.657170   16.269906    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284827    8.855735   16.289628    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003201    6.653005   16.312937    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293330    1.466430   14.185445    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581563    3.703275   14.186312    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167767    4.444144   16.261013    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581824    2.200928   16.310040    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159520    5.926347   14.184780    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441612    8.144641   14.184980    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718478    8.880089   16.277549    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434033    6.664864   16.308771    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145467    8.876655   16.275229    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353202    1.846044   19.724696    ( 0.0000,  0.0000,  0.0000)
  49 H      7.592891    2.615336   18.596347    ( 0.0000,  0.0000,  0.0000)
  50 H      6.146484    2.351885   20.112219    ( 0.0000,  0.0000,  0.0000)
  51 H      3.102283    4.541751   19.678684    ( 0.0000,  0.0000,  0.0000)
  52 H      4.263492    4.505808   18.580718    ( 0.0000,  0.0000,  0.0000)
  53 H      0.905428    4.029675   19.663512    ( 0.0000,  0.0000,  0.0000)
  54 H      1.536594    4.928936   18.527982    ( 0.0000,  0.0000,  0.0000)
  55 H      4.716051    1.440031   20.044234    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662668    3.192498   20.035089    ( 0.0000,  0.0000,  0.0000)
  57 H      0.426101    6.189298   19.672404    ( 0.0000,  0.0000,  0.0000)
  58 H      7.579537    6.595820   18.581045    ( 0.0000,  0.0000,  0.0000)
  59 H      6.765730    6.677740   19.999953    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058458    9.045133   19.668981    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208434    8.908168   18.580948    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794908    8.479684   19.708852    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358677    9.374099   18.548587    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865692    5.949174   20.291400    ( 0.0000,  0.0000,  0.0000)
  65 H      4.842107    7.531919   20.275504    ( 0.0000,  0.0000,  0.0000)
  66 O      7.693722    2.521394   19.596384    ( 0.0000,  0.0000,  0.0000)
  67 O      4.119288    4.443250   19.582496    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337066    0.413550   19.559273    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158568    2.312348   20.430141    ( 0.0000,  0.0000,  0.0000)
  70 O      7.730556    6.642922   19.578410    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068746    8.978233   19.580969    ( 0.0000,  0.0000,  0.0000)
  72 O      1.481371    4.864264   19.541195    ( 0.0000,  0.0000,  0.0000)
  73 O      5.361108    6.749224   20.634962    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855794    1.479975   14.194235    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149813    3.692782   14.186428    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446394    1.478678   14.204111    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725451    3.693810   14.182405    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998239    4.440713   16.332778    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694966    2.194334   16.331273    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412358    4.442041   16.251472    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137114    2.203182   16.295952    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441532    5.930273   14.192495    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724830    8.148211   14.190891    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006457    5.907694   14.210547    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291713    8.150486   14.183403    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293581    6.651181   16.281349    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998165    8.848903   16.297799    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715332    6.653054   16.310076    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005375    1.463069   14.186266    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294367    3.699198   14.179345    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876760    4.446753   16.278489    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293259    2.194543   16.309016    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871152    5.924655   14.189968    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153443    8.147058   14.178588    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428001    8.880031   16.276895    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147095    6.671057   16.298259    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855796    8.881008   16.262810    ( 0.0000,  0.0000,  0.0000)
 122 H      8.179062    1.620465   19.687191    ( 0.0000,  0.0000,  0.0000)
 123 H     15.037925    2.716492   18.632954    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623945    2.518228   20.211402    ( 0.0000,  0.0000,  0.0000)
 125 H     10.143256    4.615832   19.896635    ( 0.0000,  0.0000,  0.0000)
 126 H     11.619413    4.522297   18.536880    ( 0.0000,  0.0000,  0.0000)
 127 H      8.632940    3.794926   19.998761    ( 0.0000,  0.0000,  0.0000)
 128 H     12.312313    1.603585   20.117310    ( 0.0000,  0.0000,  0.0000)
 129 H     12.022028    3.610160   19.894901    ( 0.0000,  0.0000,  0.0000)
 130 H      8.566524    5.492770   19.942730    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101597    7.040468   18.554778    ( 0.0000,  0.0000,  0.0000)
 132 H     13.825941    6.711843   20.077089    ( 0.0000,  0.0000,  0.0000)
 133 H     10.746479    8.903700   19.660030    ( 0.0000,  0.0000,  0.0000)
 134 H     11.909229    8.889896   18.580562    ( 0.0000,  0.0000,  0.0000)
 135 H      8.525902    8.204583   19.678807    ( 0.0000,  0.0000,  0.0000)
 136 H      9.060117    9.119124   18.518325    ( 0.0000,  0.0000,  0.0000)
 137 H     12.350020    5.797668   20.031935    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347882    7.509790   20.089548    ( 0.0000,  0.0000,  0.0000)
 139 O     15.233283    2.700227   19.621860    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562558    4.544041   19.544853    ( 0.0000,  0.0000,  0.0000)
 141 O      9.027811    0.172802   19.535719    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643817    2.492439   20.445897    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215439    6.990314   19.564492    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761624    8.885432   19.580226    ( 0.0000,  0.0000,  0.0000)
 145 O      9.141969    4.651534   20.271179    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831356    6.643360   20.434505    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306271    2.931976   17.237996    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005557    2.930122   17.218185    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:36:13  -3.98   +inf  -544.356337    3             
iter:   2  13:37:02  -5.03  -3.34  -544.352040    2             
iter:   3  13:37:52  -5.49  -3.47  -544.350263    2             
iter:   4  13:38:41  -5.14  -3.52  -544.348430    2             
iter:   5  13:39:30  -5.54  -3.73  -544.347436    2             
iter:   6  13:40:20  -5.87  -3.87  -544.347023    2             
iter:   7  13:41:09  -6.08  -4.01  -544.346976    2             
iter:   8  13:41:59  -6.23  -4.15  -544.346925    2             
iter:   9  13:42:48  -6.57  -4.31  -544.346852    2             
iter:  10  13:43:37  -7.02  -4.43  -544.346795    1             
iter:  11  13:44:27  -7.21  -4.48  -544.346800    2             
iter:  12  13:45:16  -7.11  -4.66  -544.346798    2             
iter:  13  13:46:05  -8.03  -4.81  -544.346794    2             

Converged after 13 iterations.

Dipole moment: (93.816365, -18.003505, 0.985163) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.279679
Potential:     +915.974525
External:        +0.000000
XC:            -256.411957
Entropy (-ST):   -1.013301
Local:          +21.876967
--------------------------
Free energy:   -544.853445
Extrapolated:  -544.346794

Fermi level: -1.90746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02636    0.38329
  0   593     -1.97949    0.33634
  0   594     -1.89331    0.23235
  0   595     -1.87110    0.20505

  1   592     -2.03515    0.39097
  1   593     -2.02911    0.38573
  1   594     -1.98732    0.34485
  1   595     -1.86009    0.19188


No gap

Forces in eV/Ang:
  0 Cu    0.00107   -0.00755    0.03406
  1 Cu   -0.00870    0.00265    0.05445
  2 Cu    0.00010   -0.00617    0.03774
  3 Cu    0.00224    0.00311    0.03186
  4 Cu   -0.00592   -0.01773   -0.06735
  5 Cu   -0.00087    0.01318    0.05180
  6 Cu   -0.00605   -0.00924   -0.04722
  7 Cu   -0.02445   -0.01397   -0.06409
  8 Cu   -0.00734   -0.00047    0.02277
  9 Cu    0.00257    0.00678   -0.00021
 10 Cu    0.00962    0.00523    0.00296
 11 Cu   -0.00113   -0.00332    0.00647
 12 Cu   -0.00597   -0.00261    0.00218
 13 Cu    0.01134    0.00352   -0.00486
 14 Cu    0.00673    0.00510   -0.00527
 15 Cu   -0.00414   -0.01060   -0.00343
 16 Cu   -0.00040    0.00488    0.04922
 17 Cu    0.00962   -0.00084    0.03910
 18 Cu    0.00566    0.00018    0.03535
 19 Cu   -0.01061   -0.00106    0.04053
 20 Cu   -0.01678   -0.04237   -0.00779
 21 Cu   -0.00236    0.00940   -0.04458
 22 Cu   -0.01466    0.01973   -0.05643
 23 Cu    0.00010    0.00065    0.00085
 24 Cu    0.00128    0.00057   -0.00401
 25 Cu    0.00060    0.00284   -0.00002
 26 Cu   -0.00102    0.00412    0.00503
 27 Cu   -0.00518   -0.00427   -0.00838
 28 Cu    0.00108   -0.00105   -0.00825
 29 Cu   -0.00737   -0.00534    0.00331
 30 Cu    0.00154   -0.00321    0.04992
 31 Cu    0.00819    0.00070    0.04525
 32 Cu    0.00184   -0.00037   -0.10154
 33 Cu    0.00777   -0.01605   -0.08997
 34 Cu    0.00756    0.00463    0.00763
 35 Cu   -0.00632   -0.01309    0.00133
 36 Cu   -0.00028    0.00115   -0.00155
 37 Cu   -0.00621   -0.00075   -0.01412
 38 Cu   -0.00296    0.00156    0.04041
 39 Cu    0.00246    0.00847    0.05594
 40 Cu   -0.00504   -0.00297   -0.06808
 41 Cu    0.00075   -0.01262   -0.04919
 42 Cu    0.00710    0.00517   -0.02567
 43 Cu    0.00078    0.00651    0.00422
 44 Cu   -0.00169   -0.00103   -0.00405
 45 Cu   -0.00337    0.00228   -0.00092
 46 Cu   -0.00320   -0.00166   -0.00157
 47 Cu    0.00077    0.00952   -0.00502
 48 H    -0.04285    0.05622   -0.00524
 49 H    -0.02439    0.02458   -0.13530
 50 H    -0.06586   -0.00902    0.01533
 51 H     0.01301   -0.00031    0.00672
 52 H    -0.00340   -0.00011    0.03692
 53 H    -0.03898   -0.01288    0.01444
 54 H    -0.01716    0.00773    0.01994
 55 H     0.00605   -0.01490    0.00074
 56 H     0.01821   -0.03695    0.02488
 57 H    -0.07158    0.08100   -0.00890
 58 H    -0.00524   -0.01805    0.01247
 59 H    -0.02931    0.01430    0.00086
 60 H    -0.04753    0.00386    0.00142
 61 H    -0.00748   -0.00331    0.01542
 62 H    -0.01280   -0.00887   -0.01093
 63 H    -0.00986   -0.00537   -0.03839
 64 H     0.02964    0.02904    0.02402
 65 H     0.06070   -0.03791    0.01993
 66 O     0.02273   -0.10788    0.13265
 67 O    -0.02720    0.00808   -0.05102
 68 O    -0.00077    0.03878    0.04994
 69 O     0.02720    0.05600   -0.04764
 70 O     0.02922   -0.00605   -0.04799
 71 O     0.05040   -0.01597   -0.01782
 72 O     0.03369    0.00395   -0.03073
 73 O    -0.08931   -0.00355   -0.04085
 74 Cu    0.00334   -0.00513    0.03536
 75 Cu   -0.00849    0.00119    0.05201
 76 Cu   -0.00139   -0.00590    0.03910
 77 Cu    0.00142    0.00308    0.02896
 78 Cu   -0.01995   -0.01437   -0.06541
 79 Cu    0.00115    0.01810    0.03415
 80 Cu   -0.00556   -0.01984   -0.06652
 81 Cu   -0.02417   -0.00992   -0.07156
 82 Cu   -0.00904   -0.00137    0.02635
 83 Cu   -0.00354   -0.00108   -0.01171
 84 Cu    0.00403    0.00149    0.00525
 85 Cu   -0.00081   -0.00302    0.00107
 86 Cu   -0.00138   -0.00359   -0.00174
 87 Cu    0.00584    0.00201   -0.00650
 88 Cu    0.01112    0.00428   -0.00804
 89 Cu    0.00160   -0.01305   -0.00566
 90 Cu   -0.00124    0.00351    0.04905
 91 Cu    0.00959    0.00043    0.03870
 92 Cu    0.00514    0.00180    0.03613
 93 Cu   -0.00962   -0.00159    0.04335
 94 Cu   -0.01105   -0.03939   -0.00532
 95 Cu   -0.00008    0.01348   -0.05618
 96 Cu   -0.01676    0.01903   -0.07361
 97 Cu   -0.00277    0.00328   -0.00845
 98 Cu   -0.00487    0.00055   -0.00150
 99 Cu    0.00059    0.00094    0.00292
100 Cu   -0.00177    0.00161    0.00294
101 Cu   -0.00198    0.00081   -0.00255
102 Cu    0.00261   -0.00828   -0.00423
103 Cu   -0.00214    0.00282    0.00273
104 Cu   -0.00005   -0.00188    0.04953
105 Cu    0.00764    0.00100    0.04253
106 Cu    0.00795   -0.00343   -0.08813
107 Cu    0.00184   -0.00354   -0.08397
108 Cu    0.00426    0.00477    0.00261
109 Cu   -0.00494   -0.00872    0.00978
110 Cu    0.00054    0.00467    0.00607
111 Cu    0.00542    0.00490   -0.00406
112 Cu   -0.00258    0.00231    0.03944
113 Cu    0.00115    0.00548    0.05460
114 Cu   -0.00755   -0.01563   -0.06756
115 Cu    0.00498   -0.01138   -0.06228
116 Cu    0.00383    0.00374   -0.01995
117 Cu   -0.00143    0.00920   -0.00563
118 Cu   -0.00419    0.00089    0.00067
119 Cu    0.00091    0.00070   -0.00739
120 Cu   -0.00045    0.00183    0.00193
121 Cu    0.00181    0.01314   -0.00658
122 H    -0.02710    0.05440    0.01774
123 H    -0.00331    0.00052    0.01904
124 H     0.11471   -0.00689   -0.03862
125 H    -0.00183    0.02299   -0.00197
126 H     0.00135    0.00926   -0.01484
127 H     0.03920    0.08902    0.02502
128 H     0.00339   -0.03468   -0.02266
129 H    -0.01666    0.03770   -0.01150
130 H    -0.00832    0.02892   -0.01620
131 H    -0.00344    0.00686    0.01926
132 H     0.05090   -0.00168   -0.02024
133 H    -0.00231    0.01232   -0.01184
134 H     0.00814    0.00391   -0.07942
135 H    -0.01770   -0.01300    0.01155
136 H    -0.00168   -0.00631    0.09255
137 H    -0.00693   -0.03023   -0.02799
138 H     0.00216    0.01641    0.00124
139 O     0.06715   -0.05593   -0.01452
140 O     0.02017   -0.04480    0.04912
141 O     0.04299    0.04882   -0.08696
142 O    -0.14900    0.05450    0.06591
143 O     0.07731   -0.08195   -0.01925
144 O     0.00879   -0.01416    0.10146
145 O    -0.06926   -0.13289   -0.01864
146 O    -0.04480    0.01888    0.05848
147 H    -0.00014   -0.00384   -0.00902
148 H    -0.00031   -0.00253   -0.00497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145879    1.476717   14.200460    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443043    3.690481   14.183649    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737251    1.477815   14.205737    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012635    3.695370   14.190538    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284726    4.443760   16.348690    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988816    2.200092   16.337924    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698723    4.442871   16.274688    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429278    2.199885   16.295647    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727672    5.927422   14.196363    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011135    8.146217   14.191842    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292238    5.907190   14.211440    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578845    8.152388   14.178239    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580115    6.656961   16.269098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285295    8.854944   16.288793    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003130    6.653136   16.313395    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293514    1.466708   14.184828    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581149    3.702636   14.186005    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167523    4.444124   16.260845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580901    2.200583   16.309706    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159440    5.926841   14.185374    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441498    8.144289   14.185398    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718488    8.880364   16.278207    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433550    6.664573   16.309448    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145116    8.876864   16.275363    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352749    1.845378   19.724758    ( 0.0000,  0.0000,  0.0000)
  49 H      7.586822    2.616030   18.595640    ( 0.0000,  0.0000,  0.0000)
  50 H      6.145320    2.352320   20.112571    ( 0.0000,  0.0000,  0.0000)
  51 H      3.101411    4.541588   19.678936    ( 0.0000,  0.0000,  0.0000)
  52 H      4.262788    4.505497   18.581088    ( 0.0000,  0.0000,  0.0000)
  53 H      0.906956    4.029210   19.663741    ( 0.0000,  0.0000,  0.0000)
  54 H      1.537989    4.928340   18.527639    ( 0.0000,  0.0000,  0.0000)
  55 H      4.717296    1.440991   20.044503    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662895    3.192824   20.035706    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425189    6.189718   19.672102    ( 0.0000,  0.0000,  0.0000)
  58 H      7.578456    6.602362   18.580864    ( 0.0000,  0.0000,  0.0000)
  59 H      6.763463    6.683809   19.999315    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059062    9.044461   19.669226    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208540    8.908759   18.581035    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795939    8.478550   19.708160    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359572    9.372265   18.547726    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865664    5.948664   20.291317    ( 0.0000,  0.0000,  0.0000)
  65 H      4.843017    7.531116   20.275958    ( 0.0000,  0.0000,  0.0000)
  66 O      7.691506    2.518119   19.597652    ( 0.0000,  0.0000,  0.0000)
  67 O      4.118514    4.443819   19.581891    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337196    0.414232   19.559967    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157930    2.314228   20.430061    ( 0.0000,  0.0000,  0.0000)
  70 O      7.729215    6.647124   19.577346    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069745    8.977341   19.580754    ( 0.0000,  0.0000,  0.0000)
  72 O      1.483997    4.863039   19.540460    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359300    6.748508   20.635023    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855149    1.479970   14.195556    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149686    3.692883   14.185772    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446882    1.478574   14.204704    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725468    3.693961   14.182257    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998140    4.440597   16.332530    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695282    2.194190   16.330616    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413164    4.442350   16.251790    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136526    2.202044   16.295320    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441746    5.930435   14.192150    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724738    8.148510   14.190688    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.007003    5.907937   14.210786    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291746    8.150726   14.183273    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293677    6.651128   16.281932    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998657    8.847671   16.297772    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715890    6.653642   16.310755    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005718    1.463250   14.185855    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294355    3.698846   14.179823    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876633    4.446892   16.278066    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293234    2.194372   16.309109    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870876    5.925284   14.189053    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153679    8.146878   14.179224    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428137    8.880111   16.277137    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147170    6.671151   16.298502    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855518    8.881462   16.261777    ( 0.0000,  0.0000,  0.0000)
 122 H      8.178359    1.618662   19.685685    ( 0.0000,  0.0000,  0.0000)
 123 H     15.038433    2.714826   18.633132    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625774    2.516775   20.211583    ( 0.0000,  0.0000,  0.0000)
 125 H     10.146826    4.614746   19.892468    ( 0.0000,  0.0000,  0.0000)
 126 H     11.622862    4.521470   18.535893    ( 0.0000,  0.0000,  0.0000)
 127 H      8.634493    3.797406   19.997061    ( 0.0000,  0.0000,  0.0000)
 128 H     12.311812    1.604088   20.116775    ( 0.0000,  0.0000,  0.0000)
 129 H     12.023181    3.609003   19.894952    ( 0.0000,  0.0000,  0.0000)
 130 H      8.571329    5.492991   19.942634    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101361    7.040107   18.555433    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826492    6.711803   20.075983    ( 0.0000,  0.0000,  0.0000)
 133 H     10.743855    8.904448   19.659214    ( 0.0000,  0.0000,  0.0000)
 134 H     11.906657    8.890245   18.579994    ( 0.0000,  0.0000,  0.0000)
 135 H      8.520443    8.207302   19.676836    ( 0.0000,  0.0000,  0.0000)
 136 H      9.055751    9.121726   18.517764    ( 0.0000,  0.0000,  0.0000)
 137 H     12.350686    5.796368   20.029753    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346647    7.509412   20.088985    ( 0.0000,  0.0000,  0.0000)
 139 O     15.235671    2.699516   19.621686    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562940    4.541736   19.544666    ( 0.0000,  0.0000,  0.0000)
 141 O      9.026340    0.174538   19.533468    ( 0.0000,  0.0000,  0.0000)
 142 O     12.643360    2.493261   20.447062    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216275    6.988917   19.564496    ( 0.0000,  0.0000,  0.0000)
 144 O     11.759453    8.885395   19.582150    ( 0.0000,  0.0000,  0.0000)
 145 O      9.144724    4.649705   20.268592    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830369    6.643410   20.434483    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307384    2.931760   17.237757    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006893    2.930220   17.218759    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:47:31  -4.45   +inf  -544.352500    3             
iter:   2  13:48:20  -5.49  -3.57  -544.350094    2             
iter:   3  13:49:09  -5.93  -3.71  -544.349712    2             
iter:   4  13:49:59  -5.63  -3.78  -544.349017    2             
iter:   5  13:50:48  -5.95  -3.93  -544.348716    2             
iter:   6  13:51:37  -6.23  -4.09  -544.348503    2             
iter:   7  13:52:27  -6.55  -4.24  -544.348504    2             
iter:   8  13:53:16  -6.74  -4.36  -544.348504    2             
iter:   9  13:54:05  -7.04  -4.53  -544.348436    2             
iter:  10  13:54:55  -7.53  -4.70  -544.348447    2             

Converged after 10 iterations.

Dipole moment: (93.739749, -17.943105, 0.982847) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.189970
Potential:     +915.910445
External:        +0.000000
XC:            -256.429735
Entropy (-ST):   -1.013306
Local:          +21.867466
--------------------------
Free energy:   -544.855100
Extrapolated:  -544.348447

Fermi level: -1.90787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02662    0.38315
  0   593     -1.98009    0.33654
  0   594     -1.89369    0.23231
  0   595     -1.87147    0.20499

  1   592     -2.03569    0.39107
  1   593     -2.02941    0.38563
  1   594     -1.98771    0.34482
  1   595     -1.86056    0.19195


No gap

Forces in eV/Ang:
  0 Cu    0.00122   -0.00746    0.03435
  1 Cu   -0.00855    0.00262    0.05499
  2 Cu    0.00034   -0.00606    0.03860
  3 Cu    0.00253    0.00279    0.03267
  4 Cu   -0.00651   -0.01788   -0.06524
  5 Cu   -0.00245    0.01439    0.05673
  6 Cu   -0.00668   -0.00849   -0.04883
  7 Cu   -0.02471   -0.01337   -0.06558
  8 Cu   -0.00167    0.00156    0.00654
  9 Cu    0.00018    0.00256   -0.00333
 10 Cu    0.00356    0.00481    0.00044
 11 Cu   -0.00118   -0.00162    0.00173
 12 Cu   -0.00168    0.00150    0.00346
 13 Cu    0.00653   -0.00056    0.00009
 14 Cu    0.00215    0.00156   -0.00445
 15 Cu    0.00305   -0.00290    0.00027
 16 Cu   -0.00057    0.00490    0.05001
 17 Cu    0.00908   -0.00096    0.04016
 18 Cu    0.00618    0.00007    0.03594
 19 Cu   -0.01047   -0.00099    0.04105
 20 Cu   -0.01670   -0.04233   -0.00819
 21 Cu   -0.00245    0.00902   -0.04348
 22 Cu   -0.01583    0.01879   -0.05723
 23 Cu    0.00029    0.00075   -0.00241
 24 Cu    0.00364   -0.00149    0.00037
 25 Cu   -0.00071    0.00308    0.00146
 26 Cu   -0.00328    0.00013    0.00560
 27 Cu   -0.00480   -0.00220   -0.00581
 28 Cu   -0.00093    0.00178   -0.00415
 29 Cu   -0.00589   -0.00357    0.00127
 30 Cu    0.00116   -0.00318    0.05081
 31 Cu    0.00754    0.00092    0.04664
 32 Cu    0.00388    0.00057   -0.10147
 33 Cu    0.00819   -0.01773   -0.08485
 34 Cu    0.00561    0.00170    0.00943
 35 Cu   -0.00234   -0.00650    0.00368
 36 Cu    0.00168    0.00122    0.00047
 37 Cu    0.00177   -0.00106   -0.00530
 38 Cu   -0.00286    0.00152    0.04142
 39 Cu    0.00270    0.00869    0.05645
 40 Cu   -0.00487   -0.00285   -0.06673
 41 Cu   -0.00007   -0.01303   -0.04900
 42 Cu    0.00669    0.00512   -0.02297
 43 Cu    0.00026    0.00281    0.00027
 44 Cu   -0.00105    0.00295   -0.00538
 45 Cu   -0.00031   -0.00038   -0.00338
 46 Cu   -0.00085   -0.00033   -0.00158
 47 Cu    0.00256    0.00376    0.00043
 48 H    -0.01081    0.01036    0.00118
 49 H    -0.01704    0.00384   -0.03693
 50 H    -0.03307   -0.00288    0.01228
 51 H     0.01174    0.00155    0.00137
 52 H    -0.00280    0.00294    0.00883
 53 H    -0.02976   -0.01054    0.00903
 54 H    -0.01485    0.00533    0.00717
 55 H    -0.00444   -0.00797    0.00280
 56 H     0.00055   -0.01182    0.00992
 57 H    -0.02545    0.02295   -0.00077
 58 H    -0.01162   -0.01613   -0.02011
 59 H    -0.00910   -0.00041   -0.00577
 60 H    -0.02987    0.00367    0.00097
 61 H    -0.00394   -0.00454   -0.00215
 62 H     0.00420    0.01793   -0.00681
 63 H    -0.00636   -0.00202    0.00578
 64 H     0.00800   -0.00031    0.00586
 65 H     0.02193    0.00025   -0.00090
 66 O     0.01455   -0.03371    0.02081
 67 O    -0.02041    0.00408   -0.01535
 68 O    -0.01840   -0.00988   -0.00818
 69 O     0.01792    0.00227   -0.01992
 70 O     0.01750   -0.02777    0.01439
 71 O     0.02629   -0.00220    0.00229
 72 O     0.00160    0.01157   -0.01192
 73 O    -0.00751   -0.01341    0.00374
 74 Cu    0.00353   -0.00517    0.03717
 75 Cu   -0.00816    0.00156    0.05325
 76 Cu   -0.00199   -0.00595    0.04089
 77 Cu    0.00127    0.00351    0.03085
 78 Cu   -0.02016   -0.01606   -0.06449
 79 Cu   -0.00005    0.01864    0.04005
 80 Cu   -0.00461   -0.01918   -0.06629
 81 Cu   -0.02494   -0.00979   -0.07061
 82 Cu   -0.00234    0.00010    0.01335
 83 Cu   -0.00309   -0.00135   -0.00333
 84 Cu   -0.00019    0.00211    0.00080
 85 Cu   -0.00099   -0.00285    0.00308
 86 Cu   -0.00035   -0.00303    0.00083
 87 Cu    0.00806    0.00443   -0.00020
 88 Cu    0.00350    0.00159   -0.00924
 89 Cu    0.00544   -0.00198   -0.00247
 90 Cu   -0.00137    0.00339    0.05027
 91 Cu    0.00976    0.00058    0.03980
 92 Cu    0.00523    0.00170    0.03730
 93 Cu   -0.00944   -0.00176    0.04477
 94 Cu   -0.01109   -0.03965   -0.00394
 95 Cu    0.00134    0.01401   -0.05536
 96 Cu   -0.01623    0.01854   -0.07051
 97 Cu   -0.00232    0.00309   -0.00231
 98 Cu   -0.00310   -0.00174    0.00154
 99 Cu   -0.00320    0.00085    0.00286
100 Cu   -0.00355   -0.00031    0.00399
101 Cu   -0.00115   -0.00110   -0.00506
102 Cu    0.00011   -0.00013   -0.00407
103 Cu   -0.00524   -0.00292   -0.00066
104 Cu    0.00036   -0.00182    0.05089
105 Cu    0.00764    0.00086    0.04353
106 Cu    0.01016   -0.00250   -0.08645
107 Cu    0.00149   -0.00604   -0.08252
108 Cu    0.00118    0.00225    0.00692
109 Cu   -0.00398   -0.00494    0.00564
110 Cu    0.00332    0.00265    0.00476
111 Cu    0.00179    0.00664   -0.00413
112 Cu   -0.00299    0.00235    0.04048
113 Cu    0.00090    0.00515    0.05580
114 Cu   -0.00659   -0.01326   -0.06769
115 Cu    0.00451   -0.01022   -0.06110
116 Cu    0.00400    0.00390   -0.02116
117 Cu    0.00125    0.00377    0.00206
118 Cu   -0.00363    0.00332   -0.00376
119 Cu    0.00167   -0.00028   -0.00199
120 Cu   -0.00246    0.00002    0.00109
121 Cu    0.00016    0.00485   -0.00309
122 H    -0.01802    0.03215    0.01264
123 H    -0.00239    0.00084    0.01888
124 H     0.03751   -0.00214   -0.01670
125 H     0.00498    0.01083   -0.00051
126 H     0.00406    0.00579    0.01207
127 H     0.00239    0.01309   -0.00169
128 H     0.00637   -0.01150   -0.01008
129 H    -0.00700    0.01678   -0.00226
130 H    -0.00314    0.00624   -0.01198
131 H    -0.00441    0.00668    0.00105
132 H     0.01222    0.00131   -0.00110
133 H    -0.00376    0.01036   -0.00296
134 H    -0.00084    0.00334    0.00113
135 H     0.00285    0.01265    0.00739
136 H     0.00208    0.00013    0.03643
137 H    -0.00113   -0.00397   -0.00979
138 H    -0.00393    0.01922    0.00162
139 O     0.00416   -0.00198   -0.01451
140 O     0.01172   -0.00987   -0.00080
141 O     0.04498   -0.00260   -0.01970
142 O    -0.04510    0.01181    0.02031
143 O     0.01985   -0.01163   -0.00424
144 O     0.01692   -0.00638   -0.00808
145 O    -0.03890   -0.00578    0.00634
146 O     0.00098   -0.02056    0.01837
147 H    -0.00228   -0.00318   -0.00683
148 H    -0.00395   -0.00332   -0.00638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145946    1.477057   14.199743    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442957    3.690386   14.182997    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737180    1.478131   14.205620    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012559    3.695202   14.190610    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284945    4.443799   16.349330    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988875    2.199844   16.338632    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698659    4.442832   16.274233    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429642    2.200056   16.295683    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727605    5.927348   14.195775    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011597    8.145862   14.192138    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292018    5.907321   14.211837    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578387    8.151980   14.179035    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579584    6.656764   16.269147    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284723    8.855563   16.288639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002632    6.652768   16.312985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293753    1.466676   14.186179    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581140    3.702533   14.186611    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167661    4.444365   16.260757    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581606    2.200719   16.309583    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159454    5.926775   14.184884    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441478    8.144843   14.184576    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718394    8.880193   16.277365    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433716    6.664950   16.308661    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145393    8.877176   16.275108    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352312    1.845652   19.725371    ( 0.0000,  0.0000,  0.0000)
  49 H      7.590568    2.617156   18.594195    ( 0.0000,  0.0000,  0.0000)
  50 H      6.144948    2.352238   20.113013    ( 0.0000,  0.0000,  0.0000)
  51 H      3.101328    4.541939   19.679151    ( 0.0000,  0.0000,  0.0000)
  52 H      4.262142    4.506224   18.581225    ( 0.0000,  0.0000,  0.0000)
  53 H      0.902963    4.028952   19.664523    ( 0.0000,  0.0000,  0.0000)
  54 H      1.534760    4.928727   18.528502    ( 0.0000,  0.0000,  0.0000)
  55 H      4.716674    1.439542   20.044283    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662804    3.191903   20.035811    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423865    6.190462   19.672159    ( 0.0000,  0.0000,  0.0000)
  58 H      7.579069    6.598763   18.581334    ( 0.0000,  0.0000,  0.0000)
  59 H      6.764684    6.681001   19.999390    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058050    9.045260   19.669036    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208374    8.907970   18.580816    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795361    8.479658   19.707980    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358534    9.373127   18.548017    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866069    5.948418   20.291499    ( 0.0000,  0.0000,  0.0000)
  65 H      4.844338    7.531458   20.275797    ( 0.0000,  0.0000,  0.0000)
  66 O      7.694055    2.520007   19.597831    ( 0.0000,  0.0000,  0.0000)
  67 O      4.117956    4.443635   19.581174    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336481    0.413913   19.559896    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158030    2.312508   20.428957    ( 0.0000,  0.0000,  0.0000)
  70 O      7.731456    6.643474   19.577261    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069164    8.978196   19.580998    ( 0.0000,  0.0000,  0.0000)
  72 O      1.481293    4.863619   19.539998    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359945    6.748548   20.635534    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855250    1.479970   14.195867    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149522    3.692676   14.185813    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446518    1.478831   14.204409    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725373    3.693640   14.182803    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998002    4.440332   16.332880    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695608    2.194736   16.331137    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412866    4.442364   16.250590    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137196    2.202730   16.295362    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441341    5.930556   14.192113    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724494    8.148155   14.190772    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006307    5.907767   14.210919    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291392    8.150538   14.183524    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293423    6.651095   16.280984    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998214    8.848434   16.297349    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714998    6.652978   16.310199    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005517    1.463392   14.186762    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293919    3.698723   14.180072    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876862    4.447169   16.278667    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293413    2.194981   16.308615    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871086    5.925189   14.189757    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.153140    8.147337   14.178426    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428162    8.880055   16.276726    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146810    6.671149   16.298398    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855513    8.881591   16.262093    ( 0.0000,  0.0000,  0.0000)
 122 H      8.179533    1.622665   19.688722    ( 0.0000,  0.0000,  0.0000)
 123 H     15.037301    2.714550   18.633935    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625282    2.517522   20.211009    ( 0.0000,  0.0000,  0.0000)
 125 H     10.143696    4.617239   19.896381    ( 0.0000,  0.0000,  0.0000)
 126 H     11.620102    4.522394   18.536702    ( 0.0000,  0.0000,  0.0000)
 127 H      8.633723    3.798966   19.998817    ( 0.0000,  0.0000,  0.0000)
 128 H     12.312879    1.603587   20.116493    ( 0.0000,  0.0000,  0.0000)
 129 H     12.021576    3.610734   19.894805    ( 0.0000,  0.0000,  0.0000)
 130 H      8.567818    5.495079   19.941697    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101008    7.041110   18.554559    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826603    6.711901   20.076839    ( 0.0000,  0.0000,  0.0000)
 133 H     10.747242    8.905247   19.659304    ( 0.0000,  0.0000,  0.0000)
 134 H     11.909082    8.890325   18.579882    ( 0.0000,  0.0000,  0.0000)
 135 H      8.524597    8.206803   19.678866    ( 0.0000,  0.0000,  0.0000)
 136 H      9.060203    9.121456   18.519733    ( 0.0000,  0.0000,  0.0000)
 137 H     12.350305    5.797163   20.030557    ( 0.0000,  0.0000,  0.0000)
 138 H     12.347702    7.510837   20.089827    ( 0.0000,  0.0000,  0.0000)
 139 O     15.234576    2.699116   19.622532    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562717    4.542836   19.546055    ( 0.0000,  0.0000,  0.0000)
 141 O      9.033067    0.174615   19.535030    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642233    2.493038   20.447295    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216334    6.990082   19.564767    ( 0.0000,  0.0000,  0.0000)
 144 O     11.761525    8.884619   19.581065    ( 0.0000,  0.0000,  0.0000)
 145 O      9.142380    4.649979   20.271389    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831591    6.643319   20.435715    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306966    2.931132   17.237456    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006072    2.929460   17.217934    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:56:20  -4.56   +inf  -544.353548    3             
iter:   2  13:57:09  -5.08  -3.48  -544.352494    2             
iter:   3  13:57:58  -5.91  -3.56  -544.349599    2             
iter:   4  13:58:48  -5.46  -3.90  -544.349242    3             
iter:   5  13:59:37  -6.44  -4.11  -544.349120    2             
iter:   6  14:00:26  -6.25  -4.16  -544.349038    2             
iter:   7  14:01:15  -6.75  -4.39  -544.349029    2             
iter:   8  14:02:05  -6.96  -4.53  -544.348971    2             
iter:   9  14:02:54  -7.37  -4.65  -544.348928    2             
iter:  10  14:03:44  -7.81  -4.73  -544.348936    1             

Converged after 10 iterations.

Dipole moment: (93.778224, -18.014972, 0.985260) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.080871
Potential:     +915.807596
External:        +0.000000
XC:            -256.453346
Entropy (-ST):   -1.013430
Local:          +21.884400
--------------------------
Free energy:   -544.855650
Extrapolated:  -544.348936

Fermi level: -1.90752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02609    0.38299
  0   593     -1.97970    0.33651
  0   594     -1.89343    0.23242
  0   595     -1.87114    0.20502

  1   592     -2.03525    0.39100
  1   593     -2.02904    0.38562
  1   594     -1.98744    0.34490
  1   595     -1.86018    0.19191


No gap

Forces in eV/Ang:
  0 Cu    0.00117   -0.00721    0.03322
  1 Cu   -0.00831    0.00281    0.05353
  2 Cu   -0.00015   -0.00591    0.03724
  3 Cu    0.00211    0.00323    0.03130
  4 Cu   -0.00549   -0.01775   -0.06792
  5 Cu   -0.00186    0.01457    0.05326
  6 Cu   -0.00594   -0.00973   -0.04698
  7 Cu   -0.02296   -0.01324   -0.06304
  8 Cu   -0.00349   -0.00133    0.01338
  9 Cu    0.00015    0.00467    0.00087
 10 Cu    0.00624    0.00262    0.00087
 11 Cu    0.00083   -0.00084    0.00239
 12 Cu   -0.00291   -0.00126   -0.00146
 13 Cu    0.00439    0.00384   -0.00739
 14 Cu    0.00317    0.00209   -0.00898
 15 Cu   -0.00194   -0.00513   -0.00437
 16 Cu   -0.00025    0.00470    0.04836
 17 Cu    0.00924   -0.00090    0.03862
 18 Cu    0.00585   -0.00009    0.03447
 19 Cu   -0.01016   -0.00123    0.03964
 20 Cu   -0.01578   -0.04209   -0.00814
 21 Cu   -0.00149    0.00882   -0.04433
 22 Cu   -0.01517    0.01894   -0.05524
 23 Cu   -0.00049    0.00158   -0.00057
 24 Cu   -0.00133    0.00168   -0.00560
 25 Cu    0.00104   -0.00126   -0.00280
 26 Cu    0.00055    0.00269   -0.00213
 27 Cu   -0.00279   -0.00218   -0.00676
 28 Cu    0.00105   -0.00379   -0.00317
 29 Cu   -0.00525   -0.00385    0.00107
 30 Cu    0.00178   -0.00304    0.04935
 31 Cu    0.00813    0.00076    0.04490
 32 Cu    0.00274    0.00029   -0.09951
 33 Cu    0.00676   -0.01649   -0.08851
 34 Cu    0.00315    0.00239   -0.00229
 35 Cu   -0.00386   -0.00454   -0.00094
 36 Cu    0.00067   -0.00117   -0.00615
 37 Cu   -0.00166    0.00312   -0.00526
 38 Cu   -0.00300    0.00134    0.04028
 39 Cu    0.00226    0.00839    0.05537
 40 Cu   -0.00637   -0.00293   -0.06865
 41 Cu    0.00087   -0.01243   -0.05031
 42 Cu    0.00609    0.00553   -0.02639
 43 Cu   -0.00035    0.00402    0.00186
 44 Cu   -0.00131   -0.00006   -0.00199
 45 Cu   -0.00384    0.00110   -0.00481
 46 Cu   -0.00313   -0.00039   -0.00474
 47 Cu   -0.00139    0.00502   -0.00506
 48 H    -0.00651    0.00423    0.00355
 49 H    -0.00111   -0.00544    0.00926
 50 H    -0.01701   -0.00920    0.00108
 51 H     0.00302    0.00153   -0.00142
 52 H    -0.00025    0.00403   -0.01900
 53 H    -0.00393    0.02871   -0.00010
 54 H    -0.01688    0.00584   -0.03240
 55 H    -0.00728   -0.02364   -0.00922
 56 H     0.00419   -0.02360    0.00901
 57 H    -0.01349    0.01232    0.00014
 58 H    -0.00479   -0.02366   -0.03914
 59 H     0.01418   -0.00373   -0.00640
 60 H    -0.02145    0.00253    0.00028
 61 H    -0.00768   -0.00315    0.01780
 62 H    -0.02097   -0.02157    0.00139
 63 H    -0.00778    0.00032   -0.00296
 64 H     0.01317    0.01617    0.01101
 65 H     0.02163   -0.00336   -0.00039
 66 O    -0.05477    0.00104   -0.02563
 67 O    -0.01831    0.00337    0.02819
 68 O     0.01478    0.04145   -0.00072
 69 O     0.00783    0.04685   -0.00017
 70 O    -0.01684    0.01199    0.03371
 71 O     0.02025   -0.01569   -0.01648
 72 O    -0.00694   -0.04364    0.04831
 73 O    -0.01478   -0.02233   -0.01742
 74 Cu    0.00326   -0.00520    0.03540
 75 Cu   -0.00830    0.00107    0.05170
 76 Cu   -0.00175   -0.00555    0.03919
 77 Cu    0.00075    0.00297    0.02883
 78 Cu   -0.01964   -0.01501   -0.06600
 79 Cu   -0.00073    0.01920    0.03623
 80 Cu   -0.00487   -0.01960   -0.06602
 81 Cu   -0.02348   -0.01012   -0.07053
 82 Cu   -0.00469   -0.00088    0.01166
 83 Cu   -0.00407    0.00097   -0.00705
 84 Cu    0.00376   -0.00058    0.00413
 85 Cu   -0.00113   -0.00086   -0.00284
 86 Cu   -0.00109    0.00096    0.00014
 87 Cu   -0.00112   -0.00337   -0.00370
 88 Cu    0.00610    0.00204    0.00251
 89 Cu    0.00646   -0.00669   -0.00240
 90 Cu   -0.00079    0.00359    0.04888
 91 Cu    0.00953    0.00047    0.03870
 92 Cu    0.00509    0.00170    0.03571
 93 Cu   -0.00915   -0.00142    0.04334
 94 Cu   -0.01072   -0.03955   -0.00509
 95 Cu    0.00124    0.01361   -0.05573
 96 Cu   -0.01686    0.01866   -0.07159
 97 Cu   -0.00250    0.00287   -0.00614
 98 Cu   -0.00300    0.00200    0.00005
 99 Cu    0.00085    0.00028    0.00029
100 Cu   -0.00102    0.00208    0.00120
101 Cu   -0.00310    0.00252    0.00022
102 Cu    0.00109   -0.00558   -0.00247
103 Cu   -0.00141    0.00367    0.00419
104 Cu    0.00033   -0.00213    0.04965
105 Cu    0.00791    0.00096    0.04226
106 Cu    0.00836   -0.00330   -0.08668
107 Cu    0.00016   -0.00576   -0.08319
108 Cu    0.00185   -0.00043   -0.00093
109 Cu   -0.00158   -0.00285    0.00306
110 Cu    0.00284    0.00155    0.00291
111 Cu    0.00493    0.00112   -0.00045
112 Cu   -0.00330    0.00195    0.03898
113 Cu    0.00089    0.00574    0.05427
114 Cu   -0.00862   -0.01443   -0.06800
115 Cu    0.00498   -0.01054   -0.06328
116 Cu    0.00294    0.00414   -0.02121
117 Cu   -0.00219    0.00433   -0.00519
118 Cu   -0.00208    0.00053    0.00210
119 Cu    0.00266    0.00154   -0.00621
120 Cu    0.00137    0.00200    0.00095
121 Cu    0.00405    0.00541   -0.00228
122 H     0.01298   -0.01041    0.01064
123 H    -0.00294    0.00191    0.01900
124 H     0.00454    0.00107   -0.00548
125 H    -0.00132   -0.00046    0.00477
126 H    -0.00252    0.00822    0.03152
127 H    -0.01397   -0.02732   -0.00994
128 H    -0.00055   -0.01743   -0.01080
129 H    -0.00514    0.00770    0.00270
130 H     0.00674   -0.01921    0.00686
131 H     0.00056    0.00482    0.03951
132 H     0.02632   -0.00028   -0.00636
133 H    -0.04044    0.00699   -0.00089
134 H     0.00829    0.00048   -0.02705
135 H     0.05160    0.07033   -0.00115
136 H     0.00974    0.00098    0.02356
137 H     0.00615   -0.00381   -0.00585
138 H     0.01314   -0.00531    0.01088
139 O     0.00980    0.00334   -0.02293
140 O     0.00502    0.00874   -0.03395
141 O    -0.06506   -0.07015   -0.00013
142 O    -0.00639    0.01463    0.01445
143 O     0.00198   -0.00201   -0.05586
144 O     0.07089   -0.00860    0.03074
145 O    -0.02992    0.07847   -0.00716
146 O    -0.04800    0.01183    0.00517
147 H     0.00009   -0.00222   -0.00372
148 H    -0.00043   -0.00155   -0.00061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145855    1.477704   14.199153    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443052    3.690345   14.181208    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737723    1.478969   14.205245    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012783    3.694641   14.190840    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285535    4.444052   16.350484    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989343    2.199382   16.339205    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699097    4.442842   16.271823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430337    2.199849   16.295155    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727680    5.927249   14.194123    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012893    8.145095   14.192128    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291864    5.907551   14.212475    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577627    8.151149   14.180713    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578539    6.656002   16.268653    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283751    8.856715   16.287375    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001403    6.651589   16.311802    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294825    1.466791   14.189312    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581020    3.701873   14.188021    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168296    4.444847   16.259637    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583251    2.201374   16.308587    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159701    5.926883   14.183710    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441514    8.146175   14.182249    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718197    8.879811   16.274656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434177    6.665962   16.306236    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146113    8.878414   16.273947    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350212    1.846332   19.725133    ( 0.0000,  0.0000,  0.0000)
  49 H      7.596376    2.621493   18.590386    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141973    2.351825   20.112501    ( 0.0000,  0.0000,  0.0000)
  51 H      3.099084    4.543479   19.678975    ( 0.0000,  0.0000,  0.0000)
  52 H      4.260519    4.507876   18.579286    ( 0.0000,  0.0000,  0.0000)
  53 H      0.892743    4.030231   19.665971    ( 0.0000,  0.0000,  0.0000)
  54 H      1.525627    4.930431   18.527388    ( 0.0000,  0.0000,  0.0000)
  55 H      4.713885    1.434335   20.043352    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661571    3.188019   20.037202    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419490    6.193313   19.672108    ( 0.0000,  0.0000,  0.0000)
  58 H      7.580632    6.586162   18.580662    ( 0.0000,  0.0000,  0.0000)
  59 H      6.768292    6.673488   19.998993    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054990    9.047065   19.668210    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207310    8.905669   18.581496    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792342    8.481449   19.707559    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355236    9.374499   18.547077    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867308    5.948370   20.292415    ( 0.0000,  0.0000,  0.0000)
  65 H      4.849745    7.531830   20.275269    ( 0.0000,  0.0000,  0.0000)
  66 O      7.691345    2.526587   19.594813    ( 0.0000,  0.0000,  0.0000)
  67 O      4.116685    4.443414   19.581986    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335476    0.416479   19.560795    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157863    2.311039   20.427155    ( 0.0000,  0.0000,  0.0000)
  70 O      7.735690    6.635059   19.578613    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067495    8.978909   19.580384    ( 0.0000,  0.0000,  0.0000)
  72 O      1.474484    4.862138   19.542294    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360444    6.747053   20.635830    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855154    1.479838   14.197784    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149051    3.692040   14.185185    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446051    1.479251   14.204013    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725345    3.692697   14.183845    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997811    4.439947   16.333335    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696328    2.195697   16.331805    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413049    4.442592   16.247654    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139345    2.203777   16.295209    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440447    5.931033   14.191435    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723907    8.147364   14.190810    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004958    5.907356   14.211271    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290696    8.150148   14.184099    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292993    6.651160   16.278594    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997591    8.849659   16.295960    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713108    6.651631   16.309266    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005349    1.463676   14.188927    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292883    3.698156   14.180910    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877946    4.448048   16.280465    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294404    2.196518   16.307002    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871727    5.925236   14.190975    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151839    8.148504   14.176629    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428850    8.879966   16.275239    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146389    6.671434   16.298460    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855980    8.882459   16.262570    ( 0.0000,  0.0000,  0.0000)
 122 H      8.180513    1.630086   19.695410    ( 0.0000,  0.0000,  0.0000)
 123 H     15.034375    2.715412   18.635830    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622947    2.519015   20.206989    ( 0.0000,  0.0000,  0.0000)
 125 H     10.139022    4.622035   19.904409    ( 0.0000,  0.0000,  0.0000)
 126 H     11.613159    4.524594   18.541178    ( 0.0000,  0.0000,  0.0000)
 127 H      8.630845    3.801688   20.000579    ( 0.0000,  0.0000,  0.0000)
 128 H     12.314896    1.601045   20.114700    ( 0.0000,  0.0000,  0.0000)
 129 H     12.018083    3.613111   19.895546    ( 0.0000,  0.0000,  0.0000)
 130 H      8.560059    5.498492   19.938973    ( 0.0000,  0.0000,  0.0000)
 131 H     15.100132    7.044013   18.554534    ( 0.0000,  0.0000,  0.0000)
 132 H     13.828752    6.711662   20.078293    ( 0.0000,  0.0000,  0.0000)
 133 H     10.752321    8.908165   19.659012    ( 0.0000,  0.0000,  0.0000)
 134 H     11.915252    8.890960   18.576808    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536119    8.209848   19.684067    ( 0.0000,  0.0000,  0.0000)
 136 H      9.069757    9.120764   18.525405    ( 0.0000,  0.0000,  0.0000)
 137 H     12.349930    5.798218   20.031986    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351741    7.512418   20.093470    ( 0.0000,  0.0000,  0.0000)
 139 O     15.231796    2.699222   19.621469    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562563    4.545189   19.547556    ( 0.0000,  0.0000,  0.0000)
 141 O      9.043614    0.171272   19.539726    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640705    2.493439   20.448091    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216557    6.992609   19.562314    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770547    8.882202   19.582115    ( 0.0000,  0.0000,  0.0000)
 145 O      9.133938    4.653928   20.275002    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830958    6.644415   20.438916    ( 0.0000,  0.0000,  0.0000)
 147 H      6.305838    2.929601   17.235117    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004263    2.927587   17.214868    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:05:09  -3.79   +inf  -544.359995    3             
iter:   2  14:05:58  -4.98  -3.31  -544.353577    3             
iter:   3  14:06:48  -5.13  -3.41  -544.351550    3             
iter:   4  14:07:37  -4.98  -3.46  -544.349498    3             
iter:   5  14:08:27  -5.40  -3.59  -544.347954    3             
iter:   6  14:09:16  -5.81  -3.82  -544.347675    2             
iter:   7  14:10:05  -5.74  -3.93  -544.347536    2             
iter:   8  14:10:55  -6.33  -4.10  -544.347390    2             
iter:   9  14:11:44  -6.10  -4.17  -544.347231    2             
iter:  10  14:12:34  -7.22  -4.46  -544.347213    2             
iter:  11  14:13:23  -7.01  -4.49  -544.347291    2             
iter:  12  14:14:12  -7.01  -4.54  -544.347319    2             
iter:  13  14:15:02  -7.52  -4.62  -544.347290    2             

Converged after 13 iterations.

Dipole moment: (93.796144, -17.915417, 0.979269) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.281755
Potential:     +915.992346
External:        +0.000000
XC:            -256.432968
Entropy (-ST):   -1.013407
Local:          +21.881791
--------------------------
Free energy:   -544.853993
Extrapolated:  -544.347290

Fermi level: -1.90966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02774    0.38255
  0   593     -1.98180    0.33646
  0   594     -1.89576    0.23265
  0   595     -1.87300    0.20468

  1   592     -2.03739    0.39100
  1   593     -2.03114    0.38558
  1   594     -1.98997    0.34532
  1   595     -1.86234    0.19194


No gap

Forces in eV/Ang:
  0 Cu    0.00129   -0.00756    0.03454
  1 Cu   -0.00841    0.00209    0.05452
  2 Cu    0.00016   -0.00611    0.03854
  3 Cu    0.00220    0.00269    0.03268
  4 Cu   -0.00494   -0.01832   -0.07010
  5 Cu   -0.00132    0.01720    0.05016
  6 Cu   -0.00569   -0.01213   -0.04212
  7 Cu   -0.02093   -0.01268   -0.05789
  8 Cu   -0.00189   -0.00329    0.01172
  9 Cu   -0.00235    0.00479    0.00873
 10 Cu    0.00619   -0.00222    0.00096
 11 Cu    0.00188    0.00250    0.00048
 12 Cu   -0.00396   -0.00297    0.00224
 13 Cu   -0.00222    0.00296   -0.00641
 14 Cu    0.00310   -0.00032    0.00266
 15 Cu   -0.00083   -0.00260   -0.00357
 16 Cu   -0.00008    0.00496    0.04913
 17 Cu    0.00984   -0.00010    0.03890
 18 Cu    0.00569    0.00024    0.03566
 19 Cu   -0.01021   -0.00034    0.04058
 20 Cu   -0.01515   -0.04193   -0.00803
 21 Cu   -0.00089    0.00860   -0.04456
 22 Cu   -0.01425    0.01872   -0.05058
 23 Cu   -0.00177    0.00345    0.00274
 24 Cu   -0.01103    0.00703   -0.00907
 25 Cu    0.00163   -0.00825   -0.00832
 26 Cu    0.00649    0.00740   -0.01015
 27 Cu    0.00002    0.00441    0.00955
 28 Cu    0.00372   -0.01119    0.00966
 29 Cu    0.00029    0.00459    0.00911
 30 Cu    0.00191   -0.00349    0.05006
 31 Cu    0.00866    0.00002    0.04535
 32 Cu    0.00260   -0.00043   -0.09225
 33 Cu    0.00485   -0.01631   -0.08911
 34 Cu   -0.00375   -0.00040   -0.02208
 35 Cu   -0.00103    0.00338   -0.00719
 36 Cu   -0.00081    0.00017    0.00187
 37 Cu   -0.00326    0.00240    0.00744
 38 Cu   -0.00308    0.00145    0.04153
 39 Cu    0.00259    0.00906    0.05655
 40 Cu   -0.00755   -0.00189   -0.07113
 41 Cu    0.00226   -0.01134   -0.05335
 42 Cu    0.00600    0.00600   -0.03140
 43 Cu   -0.00246    0.00279    0.00310
 44 Cu   -0.00035   -0.00460    0.00490
 45 Cu    0.00002    0.00387    0.00632
 46 Cu   -0.00764   -0.00247    0.00210
 47 Cu   -0.00522    0.00103    0.00356
 48 H    -0.00465    0.00396    0.00026
 49 H    -0.00664   -0.01968    0.00042
 50 H     0.04473   -0.00124   -0.03510
 51 H     0.03991   -0.00978   -0.00370
 52 H    -0.01256   -0.00702    0.08015
 53 H     0.00594    0.01045   -0.00211
 54 H    -0.01749   -0.01242    0.09020
 55 H     0.02624    0.03568    0.00703
 56 H    -0.00519    0.00602   -0.01077
 57 H     0.05421   -0.05980    0.00313
 58 H     0.01956   -0.00765    0.03912
 59 H     0.02184    0.00035    0.00769
 60 H     0.01804   -0.00244   -0.00338
 61 H    -0.00482    0.00142   -0.01639
 62 H     0.01302    0.01965    0.00531
 63 H    -0.00104    0.00562    0.04841
 64 H    -0.03410   -0.03101   -0.01693
 65 H    -0.00337   -0.00399   -0.00696
 66 O     0.03640   -0.14009    0.02665
 67 O    -0.06364    0.02649   -0.08167
 68 O    -0.01950   -0.02236   -0.06713
 69 O    -0.09762   -0.06514    0.03448
 70 O    -0.08306    0.03465   -0.08773
 71 O    -0.01125   -0.00732    0.03033
 72 O     0.04045    0.00483   -0.08940
 73 O     0.05696    0.02421    0.01360
 74 Cu    0.00282   -0.00512    0.03589
 75 Cu   -0.00903    0.00072    0.05269
 76 Cu   -0.00103   -0.00590    0.03947
 77 Cu    0.00134    0.00238    0.02932
 78 Cu   -0.01844   -0.01491   -0.06627
 79 Cu   -0.00138    0.02214    0.03421
 80 Cu   -0.00604   -0.02106   -0.06202
 81 Cu   -0.02237   -0.00912   -0.06711
 82 Cu   -0.00182   -0.00113   -0.00069
 83 Cu   -0.00355    0.00438   -0.00464
 84 Cu    0.00802   -0.00313    0.00521
 85 Cu   -0.00358    0.00338   -0.01187
 86 Cu    0.00147    0.00789    0.00080
 87 Cu   -0.01218   -0.01132   -0.00802
 88 Cu    0.00447    0.00157    0.01399
 89 Cu   -0.00108   -0.00911    0.00396
 90 Cu   -0.00147    0.00341    0.05002
 91 Cu    0.00930    0.00086    0.03950
 92 Cu    0.00496    0.00165    0.03650
 93 Cu   -0.01004   -0.00096    0.04378
 94 Cu   -0.01124   -0.03967   -0.00436
 95 Cu    0.00047    0.01169   -0.05420
 96 Cu   -0.01824    0.01715   -0.06948
 97 Cu   -0.00207   -0.00005   -0.00696
 98 Cu   -0.00334    0.00790   -0.00370
 99 Cu    0.00457   -0.00223   -0.00443
100 Cu    0.00232    0.00637   -0.00588
101 Cu   -0.00261    0.00215    0.00998
102 Cu    0.00517   -0.01189    0.00622
103 Cu    0.00786    0.01034    0.00881
104 Cu   -0.00051   -0.00207    0.05053
105 Cu    0.00748    0.00066    0.04377
106 Cu    0.00663   -0.00293   -0.08290
107 Cu    0.00003   -0.00770   -0.08107
108 Cu   -0.00063   -0.00421   -0.01662
109 Cu    0.00380    0.00334   -0.00505
110 Cu   -0.00006   -0.00272    0.00502
111 Cu    0.00684   -0.00612    0.00723
112 Cu   -0.00239    0.00214    0.03924
113 Cu    0.00113    0.00636    0.05456
114 Cu   -0.01088   -0.01514   -0.06826
115 Cu    0.00509   -0.01003   -0.06625
116 Cu    0.00252    0.00417   -0.02223
117 Cu   -0.00658    0.00156   -0.01135
118 Cu    0.00338   -0.00411    0.01317
119 Cu   -0.00340    0.00383    0.00514
120 Cu   -0.00035    0.00513    0.00329
121 Cu    0.00278    0.00108    0.00301
122 H    -0.03692    0.07771   -0.03158
123 H    -0.01693   -0.00023   -0.07873
124 H    -0.00608    0.01018    0.01398
125 H    -0.08684   -0.00742    0.02820
126 H     0.01096    0.00247   -0.07466
127 H    -0.03153   -0.04320   -0.01778
128 H     0.00963    0.05303    0.02182
129 H     0.00869   -0.01021    0.00323
130 H    -0.02348    0.01900    0.01064
131 H    -0.00502    0.00275   -0.03269
132 H    -0.05095    0.00432    0.02017
133 H     0.08259   -0.01176    0.00673
134 H     0.00253   -0.00831    0.09478
135 H    -0.02756   -0.07606    0.01582
136 H     0.00147    0.00021   -0.00503
137 H     0.00789    0.01530    0.00127
138 H    -0.02524    0.03171   -0.01655
139 O     0.02348    0.00193    0.07473
140 O    -0.03137    0.03825    0.08117
141 O    -0.02778    0.13254   -0.00186
142 O    -0.00780   -0.06952   -0.02945
143 O    -0.06970    0.06906    0.03236
144 O    -0.08853    0.03508   -0.11677
145 O     0.13893    0.04346   -0.01455
146 O     0.08778   -0.06614   -0.02086
147 H     0.00406    0.00075    0.00143
148 H     0.00679    0.00426    0.01235

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145914    1.477287   14.199534    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442991    3.690371   14.182363    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737373    1.478428   14.205487    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012638    3.695003   14.190691    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285154    4.443888   16.349739    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989041    2.199680   16.338835    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698814    4.442835   16.273378    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429888    2.199983   16.295496    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727631    5.927313   14.195189    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012057    8.145590   14.192134    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291963    5.907402   14.212064    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578117    8.151686   14.179630    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579213    6.656494   16.268972    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284378    8.855971   16.288190    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002196    6.652350   16.312565    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294133    1.466717   14.187290    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581098    3.702299   14.187111    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167886    4.444536   16.260360    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582189    2.200951   16.309230    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159542    5.926813   14.184468    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441491    8.145315   14.183751    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718324    8.880058   16.276405    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433880    6.665309   16.307801    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145648    8.877615   16.274696    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351567    1.845893   19.725287    ( 0.0000,  0.0000,  0.0000)
  49 H      7.592628    2.618694   18.592844    ( 0.0000,  0.0000,  0.0000)
  50 H      6.143893    2.352091   20.112832    ( 0.0000,  0.0000,  0.0000)
  51 H      3.100532    4.542485   19.679089    ( 0.0000,  0.0000,  0.0000)
  52 H      4.261567    4.506810   18.580537    ( 0.0000,  0.0000,  0.0000)
  53 H      0.899339    4.029406   19.665036    ( 0.0000,  0.0000,  0.0000)
  54 H      1.531521    4.929331   18.528107    ( 0.0000,  0.0000,  0.0000)
  55 H      4.715685    1.437695   20.043953    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662367    3.190525   20.036304    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422314    6.191473   19.672141    ( 0.0000,  0.0000,  0.0000)
  58 H      7.579624    6.594295   18.581096    ( 0.0000,  0.0000,  0.0000)
  59 H      6.765963    6.678337   19.999249    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056965    9.045900   19.668743    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207997    8.907154   18.581057    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794290    8.480293   19.707831    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357364    9.373614   18.547683    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866508    5.948401   20.291823    ( 0.0000,  0.0000,  0.0000)
  65 H      4.846255    7.531590   20.275610    ( 0.0000,  0.0000,  0.0000)
  66 O      7.693094    2.522340   19.596761    ( 0.0000,  0.0000,  0.0000)
  67 O      4.117505    4.443556   19.581462    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336124    0.414823   19.560215    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157971    2.311987   20.428318    ( 0.0000,  0.0000,  0.0000)
  70 O      7.732957    6.640490   19.577741    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068572    8.978449   19.580780    ( 0.0000,  0.0000,  0.0000)
  72 O      1.478878    4.863094   19.540812    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360122    6.748018   20.635639    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855216    1.479923   14.196547    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149355    3.692450   14.185590    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446352    1.478980   14.204269    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725363    3.693305   14.183173    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997934    4.440196   16.333041    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695863    2.195076   16.331374    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412931    4.442445   16.249549    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137958    2.203101   16.295308    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441024    5.930726   14.191872    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724286    8.147875   14.190785    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005829    5.907621   14.211044    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291145    8.150400   14.183728    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293271    6.651118   16.280136    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997993    8.848869   16.296856    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714328    6.652500   16.309868    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005457    1.463493   14.187529    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293552    3.698522   14.180369    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877247    4.447481   16.279304    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293764    2.195526   16.308043    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871313    5.925205   14.190189    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152679    8.147751   14.177789    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428406    8.880023   16.276199    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146660    6.671250   16.298420    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855679    8.881899   16.262262    ( 0.0000,  0.0000,  0.0000)
 122 H      8.179881    1.625297   19.691093    ( 0.0000,  0.0000,  0.0000)
 123 H     15.036264    2.714855   18.634607    ( 0.0000,  0.0000,  0.0000)
 124 H     13.624454    2.518052   20.209584    ( 0.0000,  0.0000,  0.0000)
 125 H     10.142038    4.618940   19.899228    ( 0.0000,  0.0000,  0.0000)
 126 H     11.617640    4.523174   18.538289    ( 0.0000,  0.0000,  0.0000)
 127 H      8.632703    3.799931   19.999442    ( 0.0000,  0.0000,  0.0000)
 128 H     12.313594    1.602685   20.115857    ( 0.0000,  0.0000,  0.0000)
 129 H     12.020338    3.611577   19.895067    ( 0.0000,  0.0000,  0.0000)
 130 H      8.565067    5.496290   19.940731    ( 0.0000,  0.0000,  0.0000)
 131 H     15.100697    7.042139   18.554550    ( 0.0000,  0.0000,  0.0000)
 132 H     13.827365    6.711816   20.077355    ( 0.0000,  0.0000,  0.0000)
 133 H     10.749043    8.906282   19.659200    ( 0.0000,  0.0000,  0.0000)
 134 H     11.911270    8.890550   18.578792    ( 0.0000,  0.0000,  0.0000)
 135 H      8.528683    8.207883   19.680711    ( 0.0000,  0.0000,  0.0000)
 136 H      9.063591    9.121210   18.521745    ( 0.0000,  0.0000,  0.0000)
 137 H     12.350172    5.797538   20.031063    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349134    7.511397   20.091119    ( 0.0000,  0.0000,  0.0000)
 139 O     15.233590    2.699153   19.622155    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562662    4.543670   19.546587    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036807    0.173429   19.536695    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641691    2.493180   20.447577    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216414    6.990978   19.563897    ( 0.0000,  0.0000,  0.0000)
 144 O     11.764724    8.883762   19.581438    ( 0.0000,  0.0000,  0.0000)
 145 O      9.139386    4.651379   20.272670    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831367    6.643708   20.436850    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306566    2.930589   17.236626    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005431    2.928796   17.216847    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:16:27  -4.17   +inf  -544.354536    3             
iter:   2  14:17:16  -5.42  -3.49  -544.351993    3             
iter:   3  14:18:05  -5.27  -3.64  -544.350963    3             
iter:   4  14:18:55  -5.51  -3.71  -544.350986    3             
iter:   5  14:19:44  -5.83  -3.81  -544.349990    2             
iter:   6  14:20:34  -6.16  -3.94  -544.349695    2             
iter:   7  14:21:23  -6.26  -4.12  -544.349683    2             
iter:   8  14:22:12  -6.53  -4.28  -544.349747    2             
iter:   9  14:23:02  -6.90  -4.35  -544.349687    2             
iter:  10  14:23:51  -6.60  -4.44  -544.349630    2             
iter:  11  14:24:41  -7.83  -4.60  -544.349638    2             

Converged after 11 iterations.

Dipole moment: (93.786545, -17.980537, 0.981605) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.040439
Potential:     +915.786970
External:        +0.000000
XC:            -256.456408
Entropy (-ST):   -1.013392
Local:          +21.866934
--------------------------
Free energy:   -544.856334
Extrapolated:  -544.349638

Fermi level: -1.90840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02680    0.38283
  0   593     -1.98056    0.33648
  0   594     -1.89436    0.23247
  0   595     -1.87190    0.20487

  1   592     -2.03615    0.39101
  1   593     -2.02992    0.38561
  1   594     -1.98848    0.34507
  1   595     -1.86107    0.19191


No gap

Forces in eV/Ang:
  0 Cu    0.00161   -0.00740    0.03520
  1 Cu   -0.00795    0.00214    0.05563
  2 Cu    0.00007   -0.00597    0.03920
  3 Cu    0.00238    0.00264    0.03342
  4 Cu   -0.00538   -0.01823   -0.06779
  5 Cu   -0.00150    0.01564    0.05286
  6 Cu   -0.00596   -0.01054   -0.04534
  7 Cu   -0.02252   -0.01305   -0.06166
  8 Cu   -0.00230   -0.00147    0.01191
  9 Cu   -0.00048    0.00444    0.00222
 10 Cu    0.00612    0.00111    0.00062
 11 Cu    0.00097   -0.00013    0.00124
 12 Cu   -0.00385   -0.00100    0.00388
 13 Cu    0.00281    0.00237   -0.00233
 14 Cu    0.00255    0.00145   -0.00107
 15 Cu    0.00039   -0.00340   -0.00075
 16 Cu   -0.00003    0.00472    0.05041
 17 Cu    0.00930   -0.00018    0.04037
 18 Cu    0.00612   -0.00004    0.03630
 19 Cu   -0.00987   -0.00043    0.04147
 20 Cu   -0.01576   -0.04216   -0.00783
 21 Cu   -0.00125    0.00875   -0.04390
 22 Cu   -0.01492    0.01879   -0.05359
 23 Cu   -0.00076    0.00224   -0.00006
 24 Cu   -0.00374    0.00286   -0.00606
 25 Cu    0.00077   -0.00240   -0.00439
 26 Cu    0.00158    0.00408   -0.00290
 27 Cu   -0.00205    0.00049    0.00094
 28 Cu    0.00272   -0.00479    0.00184
 29 Cu   -0.00392   -0.00096    0.00705
 30 Cu    0.00192   -0.00308    0.05125
 31 Cu    0.00802    0.00018    0.04689
 32 Cu    0.00271   -0.00009   -0.09701
 33 Cu    0.00648   -0.01678   -0.08784
 34 Cu    0.00162    0.00130   -0.00647
 35 Cu   -0.00240   -0.00278   -0.00267
 36 Cu    0.00245   -0.00006   -0.00126
 37 Cu   -0.00075    0.00068    0.00112
 38 Cu   -0.00315    0.00137    0.04208
 39 Cu    0.00260    0.00890    0.05703
 40 Cu   -0.00626   -0.00226   -0.06882
 41 Cu    0.00143   -0.01180   -0.05093
 42 Cu    0.00632    0.00559   -0.02715
 43 Cu   -0.00083    0.00392    0.00160
 44 Cu   -0.00080   -0.00092   -0.00038
 45 Cu   -0.00178    0.00230    0.00398
 46 Cu   -0.00318   -0.00179   -0.00044
 47 Cu   -0.00083    0.00428   -0.00126
 48 H    -0.00384    0.00224    0.00108
 49 H    -0.00943   -0.01415    0.00882
 50 H     0.00530   -0.00441   -0.01038
 51 H     0.02056   -0.00330   -0.00149
 52 H    -0.00179   -0.00146    0.01729
 53 H     0.00808    0.02294   -0.00249
 54 H    -0.01019   -0.00065    0.01137
 55 H     0.00615   -0.00011   -0.00385
 56 H     0.00291   -0.00963    0.00157
 57 H     0.01581   -0.01696   -0.00002
 58 H     0.00329   -0.00951   -0.01175
 59 H     0.01383    0.00025    0.00096
 60 H    -0.00414   -0.00087   -0.00036
 61 H    -0.00525    0.00176    0.00547
 62 H    -0.00642   -0.00859    0.00354
 63 H    -0.00266    0.00118    0.01582
 64 H    -0.00440    0.00019   -0.00013
 65 H     0.00783   -0.00495   -0.00201
 66 O    -0.01072   -0.03885    0.00419
 67 O    -0.03304    0.01468   -0.00831
 68 O    -0.00308    0.02375   -0.02148
 69 O    -0.02643    0.01340    0.00921
 70 O    -0.03690   -0.01838   -0.00178
 71 O     0.01302   -0.00882   -0.00345
 72 O    -0.00432   -0.01377    0.00221
 73 O     0.00920   -0.00818   -0.00683
 74 Cu    0.00306   -0.00498    0.03699
 75 Cu   -0.00852    0.00084    0.05371
 76 Cu   -0.00194   -0.00564    0.04069
 77 Cu    0.00088    0.00254    0.03074
 78 Cu   -0.01960   -0.01527   -0.06574
 79 Cu   -0.00076    0.02029    0.03590
 80 Cu   -0.00542   -0.02030   -0.06457
 81 Cu   -0.02365   -0.00956   -0.06932
 82 Cu   -0.00358   -0.00079    0.00864
 83 Cu   -0.00416    0.00139   -0.00642
 84 Cu    0.00417   -0.00076    0.00422
 85 Cu   -0.00239    0.00007   -0.00542
 86 Cu   -0.00030    0.00212   -0.00048
 87 Cu   -0.00399   -0.00681   -0.00393
 88 Cu    0.00431    0.00227    0.00541
 89 Cu    0.00317   -0.00980    0.00298
 90 Cu   -0.00123    0.00336    0.05075
 91 Cu    0.00936    0.00084    0.04040
 92 Cu    0.00510    0.00148    0.03762
 93 Cu   -0.00949   -0.00109    0.04492
 94 Cu   -0.01108   -0.03974   -0.00441
 95 Cu    0.00073    0.01293   -0.05494
 96 Cu   -0.01722    0.01809   -0.07043
 97 Cu   -0.00289    0.00210   -0.00658
 98 Cu   -0.00331    0.00311   -0.00121
 99 Cu    0.00139   -0.00007   -0.00115
100 Cu   -0.00021    0.00305   -0.00129
101 Cu   -0.00246    0.00244    0.00565
102 Cu   -0.00037   -0.00732    0.00358
103 Cu   -0.00041    0.00762    0.00518
104 Cu   -0.00013   -0.00184    0.05141
105 Cu    0.00745    0.00073    0.04431
106 Cu    0.00817   -0.00297   -0.08508
107 Cu    0.00041   -0.00633   -0.08197
108 Cu    0.00102   -0.00111   -0.00518
109 Cu    0.00006   -0.00146    0.00027
110 Cu    0.00158    0.00007    0.00736
111 Cu    0.00560   -0.00097    0.00346
112 Cu   -0.00316    0.00197    0.04089
113 Cu    0.00069    0.00607    0.05590
114 Cu   -0.00932   -0.01454   -0.06789
115 Cu    0.00450   -0.01021   -0.06380
116 Cu    0.00262    0.00401   -0.02120
117 Cu   -0.00343    0.00354   -0.00670
118 Cu   -0.00063   -0.00069    0.00479
119 Cu   -0.00066    0.00258    0.00015
120 Cu    0.00002    0.00530    0.00533
121 Cu    0.00484    0.00504    0.00224
122 H    -0.00623    0.01709   -0.00934
123 H    -0.00411    0.00027   -0.01677
124 H     0.00294    0.00389    0.00525
125 H    -0.02918   -0.00811    0.00664
126 H     0.00984    0.00372   -0.00827
127 H    -0.01742   -0.03621   -0.01455
128 H     0.00023    0.00901    0.00163
129 H     0.00404   -0.00273    0.00197
130 H    -0.00179   -0.00629    0.00972
131 H     0.00070    0.00041    0.01458
132 H    -0.00306    0.00129    0.00306
133 H    -0.00443   -0.00317    0.00268
134 H     0.00039   -0.00286    0.01816
135 H     0.01850    0.02028   -0.00084
136 H    -0.00158   -0.00041    0.00964
137 H     0.00727    0.00294   -0.00410
138 H    -0.00379    0.00643   -0.00087
139 O     0.01240    0.00250    0.00796
140 O    -0.00642    0.01817    0.00330
141 O    -0.03119   -0.01667    0.00151
142 O    -0.00569   -0.00928   -0.00048
143 O    -0.01937    0.01877   -0.02538
144 O     0.01879    0.00936   -0.01126
145 O     0.02244    0.06614   -0.00069
146 O    -0.00359   -0.01147    0.00507
147 H     0.00137   -0.00072   -0.00226
148 H     0.00252    0.00041    0.00512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145520    1.477578   14.201126    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443211    3.690716   14.182174    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738288    1.478931   14.205968    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012875    3.694709   14.191613    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285112    4.444578   16.351875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989906    2.200192   16.340249    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699346    4.443322   16.273115    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430009    2.199523   16.295775    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727607    5.927392   14.194928    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012533    8.145539   14.191941    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291921    5.907598   14.212507    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577813    8.151855   14.180274    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578846    6.656829   16.269760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284677    8.856512   16.288486    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001680    6.652010   16.313630    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294848    1.467192   14.188806    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580593    3.701688   14.187806    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168488    4.445033   16.260277    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582547    2.201522   16.309184    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159723    5.927166   14.184392    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441492    8.145689   14.182970    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718379    8.880340   16.276241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433977    6.665837   16.307304    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146000    8.878760   16.274153    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351057    1.855955   19.725467    ( 0.0000,  0.0000,  0.0000)
  49 H      7.593035    2.601899   18.592820    ( 0.0000,  0.0000,  0.0000)
  50 H      6.143385    2.346461   20.114829    ( 0.0000,  0.0000,  0.0000)
  51 H      3.105558    4.543229   19.678203    ( 0.0000,  0.0000,  0.0000)
  52 H      4.268239    4.507888   18.580762    ( 0.0000,  0.0000,  0.0000)
  53 H      0.902374    4.034822   19.664186    ( 0.0000,  0.0000,  0.0000)
  54 H      1.537552    4.935307   18.528734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714352    1.436098   20.044497    ( 0.0000,  0.0000,  0.0000)
  56 H      4.665548    3.189400   20.036223    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424893    6.193655   19.673262    ( 0.0000,  0.0000,  0.0000)
  58 H      7.576187    6.564470   18.579607    ( 0.0000,  0.0000,  0.0000)
  59 H      6.765078    6.660527   20.000233    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054884    9.045895   19.668807    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205387    8.906854   18.581746    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790081    8.483810   19.707527    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353570    9.377369   18.548655    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865154    5.947450   20.294263    ( 0.0000,  0.0000,  0.0000)
  65 H      4.850220    7.532073   20.273558    ( 0.0000,  0.0000,  0.0000)
  66 O      7.693303    2.509721   19.596029    ( 0.0000,  0.0000,  0.0000)
  67 O      4.120784    4.443954   19.581575    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332816    0.419386   19.560576    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157078    2.310832   20.428859    ( 0.0000,  0.0000,  0.0000)
  70 O      7.729792    6.609862   19.577116    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067082    8.977781   19.580428    ( 0.0000,  0.0000,  0.0000)
  72 O      1.483736    4.866212   19.541002    ( 0.0000,  0.0000,  0.0000)
  73 O      5.361945    6.746523   20.636002    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854438    1.480051   14.198512    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148712    3.692243   14.184500    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446642    1.479068   14.204669    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725459    3.692853   14.183312    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997713    4.440138   16.333521    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695881    2.195123   16.331560    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413118    4.443018   16.248163    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138386    2.202594   16.295290    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440391    5.931354   14.190958    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724096    8.147817   14.190732    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005539    5.907554   14.211397    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291073    8.150474   14.184088    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293182    6.651383   16.279356    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997865    8.848599   16.296359    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713480    6.652621   16.309759    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005867    1.463779   14.188557    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293287    3.698090   14.181394    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877561    4.448575   16.280853    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294549    2.196271   16.308443    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871151    5.925890   14.190194    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152074    8.148258   14.177256    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428481    8.880117   16.275283    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146256    6.672295   16.299375    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856060    8.883374   16.262205    ( 0.0000,  0.0000,  0.0000)
 122 H      8.178605    1.613094   19.694487    ( 0.0000,  0.0000,  0.0000)
 123 H     15.036093    2.728264   18.636530    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622948    2.520331   20.210712    ( 0.0000,  0.0000,  0.0000)
 125 H     10.126253    4.616948   19.903364    ( 0.0000,  0.0000,  0.0000)
 126 H     11.619765    4.529797   18.538530    ( 0.0000,  0.0000,  0.0000)
 127 H      8.630836    3.784759   19.999431    ( 0.0000,  0.0000,  0.0000)
 128 H     12.316048    1.602704   20.114973    ( 0.0000,  0.0000,  0.0000)
 129 H     12.018285    3.619726   19.891421    ( 0.0000,  0.0000,  0.0000)
 130 H      8.548416    5.486609   19.938810    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101837    7.040994   18.554257    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826428    6.710016   20.078978    ( 0.0000,  0.0000,  0.0000)
 133 H     10.749028    8.901728   19.660214    ( 0.0000,  0.0000,  0.0000)
 134 H     11.908913    8.889458   18.577421    ( 0.0000,  0.0000,  0.0000)
 135 H      8.532261    8.193130   19.682801    ( 0.0000,  0.0000,  0.0000)
 136 H      9.060098    9.101957   18.523250    ( 0.0000,  0.0000,  0.0000)
 137 H     12.349055    5.795917   20.030335    ( 0.0000,  0.0000,  0.0000)
 138 H     12.350382    7.511275   20.092131    ( 0.0000,  0.0000,  0.0000)
 139 O     15.234586    2.711340   19.623663    ( 0.0000,  0.0000,  0.0000)
 140 O     11.563181    4.549720   19.544169    ( 0.0000,  0.0000,  0.0000)
 141 O      9.034789    0.154908   19.537290    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641233    2.492649   20.447344    ( 0.0000,  0.0000,  0.0000)
 143 O     15.217170    6.991975   19.562890    ( 0.0000,  0.0000,  0.0000)
 144 O     11.766582    8.882496   19.582166    ( 0.0000,  0.0000,  0.0000)
 145 O      9.128342    4.644948   20.276463    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830341    6.642425   20.438624    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307606    2.930272   17.236421    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005098    2.928024   17.216557    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:26:06  -3.59   +inf  -544.362056    3             
iter:   2  14:26:55  -4.77  -3.32  -544.356319    3             
iter:   3  14:27:45  -5.28  -3.40  -544.355055    3             
iter:   4  14:28:34  -5.00  -3.45  -544.351221    3             
iter:   5  14:29:23  -5.34  -3.61  -544.349345    2             
iter:   6  14:30:12  -5.70  -3.77  -544.348905    3             
iter:   7  14:31:02  -6.04  -3.88  -544.348756    2             
iter:   8  14:31:51  -5.88  -4.06  -544.348949    2             
iter:   9  14:32:40  -6.38  -4.19  -544.348678    2             
iter:  10  14:33:29  -7.04  -4.33  -544.348713    2             
iter:  11  14:34:19  -6.62  -4.37  -544.348609    2             
iter:  12  14:35:08  -6.80  -4.49  -544.348586    2             
iter:  13  14:35:57  -7.35  -4.61  -544.348618    2             
iter:  14  14:36:46  -7.32  -4.78  -544.348652    2             
iter:  15  14:37:36  -7.88  -4.96  -544.348629    2             

Converged after 15 iterations.

Dipole moment: (93.742781, -17.227334, 0.981811) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.891432
Potential:     +915.697867
External:        +0.000000
XC:            -256.521877
Entropy (-ST):   -1.013510
Local:          +21.873568
--------------------------
Free energy:   -544.855384
Extrapolated:  -544.348629

Fermi level: -1.90878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02697    0.38264
  0   593     -1.98117    0.33673
  0   594     -1.89467    0.23238
  0   595     -1.87235    0.20496

  1   592     -2.03648    0.39096
  1   593     -2.03037    0.38567
  1   594     -1.98881    0.34501
  1   595     -1.86146    0.19192


No gap

Forces in eV/Ang:
  0 Cu    0.00099   -0.00704    0.03418
  1 Cu   -0.00849    0.00236    0.05479
  2 Cu   -0.00021   -0.00565    0.03768
  3 Cu    0.00189    0.00284    0.03205
  4 Cu   -0.00447   -0.01792   -0.06742
  5 Cu   -0.00186    0.01781    0.05412
  6 Cu   -0.00630   -0.01108   -0.04269
  7 Cu   -0.02095   -0.01200   -0.05870
  8 Cu    0.00249   -0.00153    0.00120
  9 Cu   -0.00139    0.00268    0.00424
 10 Cu    0.00297   -0.00111   -0.00081
 11 Cu    0.00216    0.00373   -0.00241
 12 Cu   -0.00060    0.00080   -0.00207
 13 Cu   -0.00321    0.00003   -0.00917
 14 Cu    0.00011   -0.00060   -0.00125
 15 Cu    0.00313    0.00111   -0.00371
 16 Cu   -0.00017    0.00438    0.04978
 17 Cu    0.00936   -0.00043    0.03984
 18 Cu    0.00560   -0.00040    0.03543
 19 Cu   -0.01021   -0.00054    0.04089
 20 Cu   -0.01489   -0.04244   -0.00712
 21 Cu   -0.00058    0.00788   -0.04201
 22 Cu   -0.01497    0.01800   -0.05061
 23 Cu    0.00112    0.00349    0.00073
 24 Cu   -0.00651    0.00380   -0.00344
 25 Cu    0.00126   -0.00532   -0.00553
 26 Cu    0.00341    0.00327   -0.00788
 27 Cu   -0.00048    0.00086    0.00023
 28 Cu   -0.00081   -0.00701    0.00030
 29 Cu   -0.00101    0.00404    0.00076
 30 Cu    0.00166   -0.00298    0.05045
 31 Cu    0.00811    0.00049    0.04626
 32 Cu    0.00284    0.00065   -0.09274
 33 Cu    0.00564   -0.01718   -0.08643
 34 Cu   -0.00424   -0.00214   -0.01761
 35 Cu    0.00050    0.00637   -0.00487
 36 Cu   -0.00134   -0.00044   -0.00139
 37 Cu   -0.00118    0.00246    0.00269
 38 Cu   -0.00340    0.00097    0.04067
 39 Cu    0.00211    0.00888    0.05596
 40 Cu   -0.00715   -0.00228   -0.07065
 41 Cu    0.00209   -0.01189   -0.05212
 42 Cu    0.00620    0.00581   -0.02902
 43 Cu   -0.00218    0.00154    0.00098
 44 Cu    0.00142   -0.00087    0.00373
 45 Cu   -0.00043    0.00139   -0.00179
 46 Cu   -0.00575   -0.00006   -0.00143
 47 Cu   -0.00368   -0.00364    0.00153
 48 H    -0.02358    0.03197   -0.00359
 49 H    -0.00897   -0.00426   -0.04007
 50 H     0.00261    0.00046   -0.01169
 51 H    -0.03815    0.00169   -0.00201
 52 H    -0.01456    0.00089    0.03062
 53 H    -0.01585   -0.00804   -0.00001
 54 H    -0.01807   -0.00632    0.01147
 55 H    -0.00224    0.00839   -0.00265
 56 H    -0.01856    0.00673   -0.00710
 57 H     0.00472   -0.00099   -0.00447
 58 H     0.00346   -0.01529    0.00946
 59 H    -0.02191   -0.00712    0.00917
 60 H     0.01296   -0.00007    0.00036
 61 H     0.00295   -0.00236   -0.03874
 62 H     0.01356    0.02630    0.00188
 63 H    -0.00145    0.00881   -0.00501
 64 H     0.00095    0.01105    0.00307
 65 H     0.03291   -0.04729    0.01662
 66 O    -0.00482   -0.01996    0.05281
 67 O     0.03260    0.00683   -0.02846
 68 O    -0.02012   -0.03129   -0.00384
 69 O    -0.00087   -0.03115    0.01645
 70 O    -0.00710    0.07176   -0.05323
 71 O    -0.01261   -0.00740    0.04730
 72 O     0.01928    0.01924   -0.00274
 73 O    -0.02505    0.02815   -0.02748
 74 Cu    0.00354   -0.00485    0.03582
 75 Cu   -0.00807    0.00095    0.05229
 76 Cu   -0.00158   -0.00555    0.04009
 77 Cu    0.00128    0.00280    0.02973
 78 Cu   -0.01894   -0.01535   -0.06661
 79 Cu   -0.00212    0.02243    0.03806
 80 Cu   -0.00495   -0.02045   -0.06369
 81 Cu   -0.02254   -0.00863   -0.06809
 82 Cu    0.00190   -0.00014   -0.00772
 83 Cu   -0.00334    0.00456    0.00209
 84 Cu    0.00216   -0.00037    0.00036
 85 Cu   -0.00462    0.00425   -0.00753
 86 Cu    0.00038    0.00441   -0.00036
 87 Cu   -0.00356   -0.00573   -0.00711
 88 Cu    0.00312    0.00069    0.00305
 89 Cu    0.00370    0.00036   -0.00088
 90 Cu   -0.00092    0.00303    0.04943
 91 Cu    0.00930    0.00076    0.03868
 92 Cu    0.00547    0.00128    0.03647
 93 Cu   -0.00912   -0.00114    0.04356
 94 Cu   -0.01079   -0.03977   -0.00459
 95 Cu    0.00086    0.01223   -0.05508
 96 Cu   -0.01750    0.01691   -0.06921
 97 Cu   -0.00239   -0.00119   -0.00190
 98 Cu   -0.00289    0.00442   -0.00315
 99 Cu    0.00132   -0.00168   -0.00293
100 Cu    0.00050    0.00352   -0.00462
101 Cu   -0.00245    0.00121    0.00562
102 Cu    0.00335   -0.00545    0.00219
103 Cu    0.00466    0.00465    0.00457
104 Cu    0.00024   -0.00170    0.04991
105 Cu    0.00757    0.00071    0.04264
106 Cu    0.00850   -0.00219   -0.08337
107 Cu   -0.00137   -0.00783   -0.08084
108 Cu   -0.00200   -0.00386   -0.01144
109 Cu    0.00239    0.00427   -0.00558
110 Cu    0.00136   -0.00214   -0.00299
111 Cu    0.00124   -0.00316    0.00496
112 Cu   -0.00293    0.00173    0.04012
113 Cu    0.00112    0.00604    0.05514
114 Cu   -0.01068   -0.01461   -0.06795
115 Cu    0.00446   -0.00965   -0.06581
116 Cu    0.00159    0.00432   -0.02276
117 Cu   -0.00460   -0.00123   -0.00543
118 Cu    0.00090   -0.00214    0.00703
119 Cu    0.00051    0.00157    0.00342
120 Cu    0.00100    0.00181   -0.00107
121 Cu    0.00192   -0.00288    0.00220
122 H    -0.00597    0.01482   -0.01124
123 H    -0.00689   -0.00082   -0.01874
124 H     0.02833    0.00592   -0.00084
125 H    -0.04298    0.01340    0.01664
126 H     0.00628    0.00403   -0.08962
127 H     0.01569    0.07454    0.02372
128 H    -0.01265   -0.02254   -0.00948
129 H    -0.00031    0.00062   -0.00018
130 H    -0.04512    0.05028   -0.00784
131 H    -0.00432    0.00420   -0.00799
132 H    -0.02379    0.00322    0.01252
133 H     0.07298   -0.00683    0.00774
134 H     0.01001   -0.00511    0.06558
135 H    -0.05319   -0.11815    0.02961
136 H     0.00548    0.00234   -0.02700
137 H     0.00140    0.00929   -0.00021
138 H    -0.00485    0.00049    0.00066
139 O     0.03189   -0.03301    0.01409
140 O    -0.00513    0.02061    0.10084
141 O     0.03235    0.13253    0.01388
142 O    -0.01867    0.02531    0.01888
143 O    -0.00916    0.01024    0.01017
144 O    -0.07754    0.01014   -0.07694
145 O     0.03284   -0.12712   -0.01992
146 O     0.03549   -0.01534   -0.01999
147 H     0.00189    0.00008    0.00433
148 H     0.00317    0.00267    0.00700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145790    1.477378   14.200034    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443060    3.690480   14.182303    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737660    1.478586   14.205638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012713    3.694911   14.190981    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285141    4.444105   16.350410    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989313    2.199841   16.339279    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698981    4.442988   16.273296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429926    2.199838   16.295584    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727624    5.927338   14.195107    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012206    8.145574   14.192074    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291950    5.907464   14.212203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578022    8.151739   14.179832    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579098    6.656599   16.269220    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284472    8.856141   16.288283    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002034    6.652243   16.312900    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294358    1.466866   14.187766    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580939    3.702107   14.187330    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168075    4.444692   16.260334    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582301    2.201131   16.309215    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159599    5.926924   14.184444    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441491    8.145433   14.183506    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718341    8.880147   16.276353    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433910    6.665475   16.307645    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145759    8.877975   16.274525    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351407    1.849055   19.725343    ( 0.0000,  0.0000,  0.0000)
  49 H      7.592756    2.613416   18.592836    ( 0.0000,  0.0000,  0.0000)
  50 H      6.143733    2.350322   20.113459    ( 0.0000,  0.0000,  0.0000)
  51 H      3.102112    4.542719   19.678810    ( 0.0000,  0.0000,  0.0000)
  52 H      4.263663    4.507149   18.580608    ( 0.0000,  0.0000,  0.0000)
  53 H      0.900293    4.031108   19.664769    ( 0.0000,  0.0000,  0.0000)
  54 H      1.533416    4.931209   18.528304    ( 0.0000,  0.0000,  0.0000)
  55 H      4.715266    1.437193   20.044124    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663366    3.190172   20.036279    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423124    6.192159   19.672493    ( 0.0000,  0.0000,  0.0000)
  58 H      7.578544    6.584922   18.580628    ( 0.0000,  0.0000,  0.0000)
  59 H      6.765685    6.672740   19.999558    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056311    9.045899   19.668763    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207177    8.907060   18.581273    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792968    8.481398   19.707735    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356172    9.374794   18.547989    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866083    5.948102   20.292590    ( 0.0000,  0.0000,  0.0000)
  65 H      4.847501    7.531742   20.274965    ( 0.0000,  0.0000,  0.0000)
  66 O      7.693160    2.518375   19.596531    ( 0.0000,  0.0000,  0.0000)
  67 O      4.118536    4.443681   19.581497    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335085    0.416257   19.560328    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157690    2.311624   20.428488    ( 0.0000,  0.0000,  0.0000)
  70 O      7.731963    6.630866   19.577544    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068104    8.978239   19.580670    ( 0.0000,  0.0000,  0.0000)
  72 O      1.480405    4.864074   19.540872    ( 0.0000,  0.0000,  0.0000)
  73 O      5.360695    6.747548   20.635753    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854971    1.479963   14.197164    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149153    3.692385   14.185248    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446443    1.479007   14.204394    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.725393    3.693163   14.183216    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997865    4.440178   16.333192    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695869    2.195091   16.331432    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412990    4.442625   16.249113    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138093    2.202942   16.295302    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440825    5.930923   14.191585    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724226    8.147856   14.190769    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005738    5.907600   14.211155    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291122    8.150423   14.183841    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293243    6.651201   16.279891    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997953    8.848784   16.296700    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714061    6.652538   16.309834    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005586    1.463583   14.187852    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293468    3.698386   14.180691    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877345    4.447825   16.279791    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294011    2.195760   16.308169    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871262    5.925421   14.190190    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152489    8.147910   14.177621    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428430    8.880053   16.275911    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146533    6.671578   16.298720    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855798    8.882362   16.262244    ( 0.0000,  0.0000,  0.0000)
 122 H      8.179480    1.621462   19.692160    ( 0.0000,  0.0000,  0.0000)
 123 H     15.036210    2.719069   18.635211    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623981    2.518768   20.209938    ( 0.0000,  0.0000,  0.0000)
 125 H     10.137078    4.618314   19.900528    ( 0.0000,  0.0000,  0.0000)
 126 H     11.618308    4.525256   18.538365    ( 0.0000,  0.0000,  0.0000)
 127 H      8.632116    3.795163   19.999439    ( 0.0000,  0.0000,  0.0000)
 128 H     12.314365    1.602691   20.115579    ( 0.0000,  0.0000,  0.0000)
 129 H     12.019693    3.614138   19.893922    ( 0.0000,  0.0000,  0.0000)
 130 H      8.559834    5.493248   19.940127    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101056    7.041779   18.554458    ( 0.0000,  0.0000,  0.0000)
 132 H     13.827070    6.711251   20.077865    ( 0.0000,  0.0000,  0.0000)
 133 H     10.749038    8.904851   19.659519    ( 0.0000,  0.0000,  0.0000)
 134 H     11.910529    8.890207   18.578361    ( 0.0000,  0.0000,  0.0000)
 135 H      8.529807    8.203247   19.681368    ( 0.0000,  0.0000,  0.0000)
 136 H      9.062493    9.115160   18.522218    ( 0.0000,  0.0000,  0.0000)
 137 H     12.349821    5.797028   20.030835    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349526    7.511359   20.091437    ( 0.0000,  0.0000,  0.0000)
 139 O     15.233903    2.702983   19.622629    ( 0.0000,  0.0000,  0.0000)
 140 O     11.562825    4.545571   19.545827    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036173    0.167609   19.536882    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641547    2.493013   20.447504    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216651    6.991292   19.563581    ( 0.0000,  0.0000,  0.0000)
 144 O     11.765308    8.883364   19.581667    ( 0.0000,  0.0000,  0.0000)
 145 O      9.135916    4.649358   20.273862    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831044    6.643304   20.437408    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306893    2.930490   17.236562    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005326    2.928553   17.216755    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:01  -3.91   +inf  -544.355911    3             
iter:   2  14:39:50  -5.02  -3.45  -544.353975    3             
iter:   3  14:40:39  -5.65  -3.54  -544.352239    2             
iter:   4  14:41:29  -5.33  -3.64  -544.350956    3             
iter:   5  14:42:18  -5.71  -3.81  -544.350461    2             
iter:   6  14:43:08  -6.07  -3.95  -544.350252    3             
iter:   7  14:43:57  -6.36  -4.08  -544.350052    2             
iter:   8  14:44:46  -6.25  -4.25  -544.349922    2             
iter:   9  14:45:36  -6.78  -4.41  -544.349924    2             
iter:  10  14:46:25  -7.17  -4.62  -544.349946    2             
iter:  11  14:47:14  -6.99  -4.65  -544.350057    2             
iter:  12  14:48:04  -7.07  -4.57  -544.349995    2             
iter:  13  14:48:53  -7.72  -4.79  -544.349965    2             

Converged after 13 iterations.

Dipole moment: (93.772004, -17.765268, 0.982093) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.154048
Potential:     +915.898827
External:        +0.000000
XC:            -256.459619
Entropy (-ST):   -1.013427
Local:          +21.871588
--------------------------
Free energy:   -544.856678
Extrapolated:  -544.349965

Fermi level: -1.90851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02682    0.38275
  0   593     -1.98077    0.33660
  0   594     -1.89442    0.23242
  0   595     -1.87205    0.20492

  1   592     -2.03622    0.39098
  1   593     -2.03003    0.38561
  1   594     -1.98856    0.34504
  1   595     -1.86115    0.19189


No gap

Forces in eV/Ang:
  0 Cu    0.00092   -0.00694    0.03414
  1 Cu   -0.00839    0.00235    0.05503
  2 Cu   -0.00050   -0.00565    0.03799
  3 Cu    0.00170    0.00283    0.03228
  4 Cu   -0.00529   -0.01851   -0.06752
  5 Cu   -0.00208    0.01684    0.05357
  6 Cu   -0.00595   -0.01091   -0.04414
  7 Cu   -0.02189   -0.01230   -0.06012
  8 Cu   -0.00069   -0.00160    0.00680
  9 Cu   -0.00088    0.00373    0.00256
 10 Cu    0.00522    0.00020   -0.00020
 11 Cu    0.00152    0.00161    0.00019
 12 Cu   -0.00206   -0.00056   -0.00212
 13 Cu    0.00095    0.00182   -0.00620
 14 Cu    0.00301    0.00089   -0.00180
 15 Cu    0.00199   -0.00210   -0.00311
 16 Cu   -0.00028    0.00434    0.04992
 17 Cu    0.00943   -0.00027    0.03988
 18 Cu    0.00548   -0.00034    0.03530
 19 Cu   -0.01026   -0.00066    0.04062
 20 Cu   -0.01517   -0.04194   -0.00720
 21 Cu   -0.00066    0.00807   -0.04300
 22 Cu   -0.01521    0.01822   -0.05174
 23 Cu    0.00022    0.00265    0.00080
 24 Cu   -0.00501    0.00350   -0.00468
 25 Cu    0.00204   -0.00416   -0.00319
 26 Cu    0.00228    0.00273   -0.00408
 27 Cu   -0.00154    0.00184   -0.00054
 28 Cu    0.00180   -0.00912    0.00349
 29 Cu   -0.00079    0.00254    0.00413
 30 Cu    0.00188   -0.00279    0.05084
 31 Cu    0.00812    0.00014    0.04665
 32 Cu    0.00292    0.00037   -0.09578
 33 Cu    0.00583   -0.01718   -0.08734
 34 Cu   -0.00127    0.00007   -0.01156
 35 Cu   -0.00118    0.00210   -0.00272
 36 Cu    0.00032    0.00055   -0.00229
 37 Cu   -0.00048    0.00267    0.00214
 38 Cu   -0.00347    0.00110    0.04078
 39 Cu    0.00186    0.00874    0.05572
 40 Cu   -0.00743   -0.00197   -0.06952
 41 Cu    0.00159   -0.01149   -0.05104
 42 Cu    0.00570    0.00515   -0.02794
 43 Cu   -0.00204    0.00291    0.00129
 44 Cu    0.00007   -0.00090    0.00087
 45 Cu    0.00041    0.00109    0.00074
 46 Cu   -0.00390   -0.00083   -0.00063
 47 Cu   -0.00176    0.00070   -0.00023
 48 H    -0.01121    0.01035    0.00014
 49 H    -0.00650   -0.00611   -0.00826
 50 H     0.00439   -0.00332   -0.01177
 51 H    -0.00098   -0.00127   -0.00234
 52 H    -0.00906   -0.00025    0.02089
 53 H    -0.00391    0.01132   -0.00096
 54 H    -0.01665   -0.00351    0.01123
 55 H     0.00276    0.00125   -0.00340
 56 H    -0.00593   -0.00590   -0.00090
 57 H     0.00964   -0.01045   -0.00093
 58 H     0.00425   -0.00848   -0.00547
 59 H     0.00253   -0.00001    0.00266
 60 H     0.00076    0.00005   -0.00024
 61 H    -0.00268   -0.00092   -0.00823
 62 H    -0.00043    0.00212    0.00275
 63 H    -0.00258    0.00273    0.00909
 64 H    -0.00216    0.00383    0.00074
 65 H     0.01715   -0.01769    0.00424
 66 O    -0.00717   -0.03873    0.01559
 67 O    -0.01639    0.01108   -0.01863
 68 O    -0.00816    0.00295   -0.01645
 69 O    -0.02244   -0.00526    0.01304
 70 O    -0.02987    0.02007   -0.02534
 71 O     0.00217   -0.00986    0.01476
 72 O     0.00912   -0.00648   -0.00225
 73 O    -0.00399    0.00880   -0.01288
 74 Cu    0.00352   -0.00477    0.03630
 75 Cu   -0.00793    0.00063    0.05270
 76 Cu   -0.00154   -0.00536    0.04054
 77 Cu    0.00111    0.00228    0.03016
 78 Cu   -0.01915   -0.01597   -0.06579
 79 Cu   -0.00132    0.02118    0.03664
 80 Cu   -0.00473   -0.02066   -0.06409
 81 Cu   -0.02276   -0.00934   -0.06881
 82 Cu   -0.00182   -0.00011    0.00247
 83 Cu   -0.00443    0.00372   -0.00248
 84 Cu    0.00397   -0.00061    0.00139
 85 Cu   -0.00302    0.00226   -0.00661
 86 Cu   -0.00041    0.00401   -0.00066
 87 Cu   -0.00542   -0.00520   -0.00292
 88 Cu    0.00172    0.00198    0.00477
 89 Cu    0.00245   -0.00311    0.00393
 90 Cu   -0.00057    0.00327    0.04962
 91 Cu    0.00928    0.00085    0.03897
 92 Cu    0.00561    0.00134    0.03637
 93 Cu   -0.00877   -0.00089    0.04368
 94 Cu   -0.01063   -0.03927   -0.00443
 95 Cu    0.00172    0.01266   -0.05477
 96 Cu   -0.01748    0.01752   -0.06990
 97 Cu   -0.00292    0.00048   -0.00375
 98 Cu   -0.00272    0.00350   -0.00317
 99 Cu    0.00194   -0.00095   -0.00203
100 Cu   -0.00000    0.00302   -0.00365
101 Cu   -0.00278    0.00117    0.00323
102 Cu    0.00168   -0.00769    0.00307
103 Cu    0.00130    0.00507    0.00483
104 Cu    0.00034   -0.00181    0.05034
105 Cu    0.00770    0.00062    0.04322
106 Cu    0.00801   -0.00261   -0.08453
107 Cu   -0.00046   -0.00739   -0.08141
108 Cu    0.00023   -0.00237   -0.00999
109 Cu    0.00099    0.00130   -0.00292
110 Cu    0.00312   -0.00032    0.00131
111 Cu    0.00364   -0.00106    0.00385
112 Cu   -0.00310    0.00168    0.04016
113 Cu    0.00107    0.00632    0.05502
114 Cu   -0.01005   -0.01400   -0.06754
115 Cu    0.00511   -0.00930   -0.06445
116 Cu    0.00205    0.00390   -0.02119
117 Cu   -0.00461    0.00122   -0.00398
118 Cu   -0.00023   -0.00206    0.00593
119 Cu   -0.00050    0.00186    0.00349
120 Cu   -0.00124    0.00137    0.00064
121 Cu    0.00105    0.00004    0.00241
122 H    -0.00523    0.02081   -0.00865
123 H    -0.00661   -0.00257   -0.01665
124 H     0.00990    0.00374    0.00120
125 H    -0.03377   -0.00007    0.01267
126 H     0.00516    0.00285   -0.03258
127 H    -0.00609    0.00238   -0.00184
128 H    -0.00296   -0.00125   -0.00208
129 H     0.00080   -0.00092    0.00208
130 H    -0.01430    0.01432    0.00300
131 H    -0.00190    0.00375    0.00776
132 H    -0.00936    0.00227    0.00622
133 H     0.02272   -0.00151    0.00321
134 H     0.00592   -0.00281    0.03243
135 H    -0.00155   -0.01866    0.01036
136 H     0.00485    0.00555   -0.00145
137 H     0.00614    0.00525   -0.00227
138 H    -0.00237    0.00467    0.00077
139 O     0.01861   -0.00914    0.01228
140 O    -0.00486    0.01597    0.03668
141 O    -0.01837    0.04066    0.00171
142 O    -0.00987   -0.00248    0.00455
143 O    -0.01692    0.01874   -0.01099
144 O    -0.01264    0.01119   -0.03864
145 O     0.04234   -0.00236   -0.01027
146 O     0.01316   -0.01454   -0.00562
147 H     0.00131   -0.00111   -0.00024
148 H     0.00245    0.00134    0.00527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145627    1.477565   14.201608    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442763    3.691368   14.182387    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738804    1.479244   14.205571    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012738    3.695166   14.190986    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285009    4.444226   16.350784    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990289    2.199836   16.338520    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699544    4.443062   16.272617    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430812    2.199267   16.295294    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727164    5.927929   14.194860    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011789    8.146128   14.191362    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291644    5.907214   14.211739    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577938    8.152309   14.179577    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578308    6.656559   16.268641    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284756    8.855128   16.288508    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001091    6.652101   16.313706    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294820    1.467271   14.186959    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580432    3.702145   14.187275    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168524    4.444732   16.260060    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582969    2.201559   16.309277    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158942    5.927611   14.184637    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441211    8.145752   14.182998    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718264    8.880193   16.276026    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433031    6.665543   16.307301    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145748    8.878471   16.274414    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350667    1.850013   19.725852    ( 0.0000,  0.0000,  0.0000)
  49 H      7.586685    2.609070   18.592876    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141326    2.349409   20.114466    ( 0.0000,  0.0000,  0.0000)
  51 H      3.101366    4.543344   19.678612    ( 0.0000,  0.0000,  0.0000)
  52 H      4.262900    4.507845   18.581232    ( 0.0000,  0.0000,  0.0000)
  53 H      0.898946    4.032830   19.664995    ( 0.0000,  0.0000,  0.0000)
  54 H      1.531058    4.931680   18.529250    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714439    1.436689   20.044184    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662162    3.188892   20.036573    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422870    6.192187   19.672064    ( 0.0000,  0.0000,  0.0000)
  58 H      7.576299    6.582517   18.577525    ( 0.0000,  0.0000,  0.0000)
  59 H      6.765408    6.672265   19.998974    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056138    9.045533   19.668828    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206004    8.906416   18.581496    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792357    8.482177   19.707695    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355227    9.374838   18.548159    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865784    5.947975   20.292881    ( 0.0000,  0.0000,  0.0000)
  65 H      4.850315    7.530783   20.274421    ( 0.0000,  0.0000,  0.0000)
  66 O      7.690129    2.515361   19.596660    ( 0.0000,  0.0000,  0.0000)
  67 O      4.117019    4.445055   19.581140    ( 0.0000,  0.0000,  0.0000)
  68 O      1.334048    0.417071   19.559337    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156272    2.310582   20.430182    ( 0.0000,  0.0000,  0.0000)
  70 O      7.728976    6.632992   19.574444    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068148    8.976960   19.581129    ( 0.0000,  0.0000,  0.0000)
  72 O      1.480511    4.863953   19.541461    ( 0.0000,  0.0000,  0.0000)
  73 O      5.361586    6.746487   20.635411    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854641    1.480235   14.198492    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148184    3.692858   14.184497    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447171    1.479207   14.204618    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724924    3.693228   14.182389    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997771    4.440534   16.333667    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696148    2.194352   16.331057    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413672    4.443038   16.249041    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139614    2.202216   16.295683    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439956    5.931458   14.190697    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723675    8.148272   14.190669    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005327    5.907525   14.211295    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290763    8.150894   14.183921    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292434    6.651399   16.280170    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998191    8.847758   16.297112    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713394    6.653076   16.310903    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005900    1.463514   14.187320    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293142    3.698374   14.180888    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878230    4.448053   16.280677    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295190    2.196035   16.308848    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870455    5.925962   14.189706    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152011    8.148122   14.177824    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428760    8.880118   16.275792    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146081    6.672081   16.299178    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856312    8.882815   16.262463    ( 0.0000,  0.0000,  0.0000)
 122 H      8.178213    1.621215   19.691365    ( 0.0000,  0.0000,  0.0000)
 123 H     15.035563    2.719757   18.635343    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623811    2.519654   20.210062    ( 0.0000,  0.0000,  0.0000)
 125 H     10.135514    4.617730   19.898591    ( 0.0000,  0.0000,  0.0000)
 126 H     11.621647    4.525657   18.537291    ( 0.0000,  0.0000,  0.0000)
 127 H      8.632412    3.794575   19.995707    ( 0.0000,  0.0000,  0.0000)
 128 H     12.314537    1.602718   20.114650    ( 0.0000,  0.0000,  0.0000)
 129 H     12.020009    3.614313   19.894215    ( 0.0000,  0.0000,  0.0000)
 130 H      8.559656    5.493054   19.937604    ( 0.0000,  0.0000,  0.0000)
 131 H     15.100446    7.042480   18.553914    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826524    6.711538   20.078371    ( 0.0000,  0.0000,  0.0000)
 133 H     10.749674    8.905528   19.659729    ( 0.0000,  0.0000,  0.0000)
 134 H     11.909993    8.890219   18.579432    ( 0.0000,  0.0000,  0.0000)
 135 H      8.529389    8.203604   19.682402    ( 0.0000,  0.0000,  0.0000)
 136 H      9.060901    9.115604   18.522421    ( 0.0000,  0.0000,  0.0000)
 137 H     12.350400    5.796924   20.029225    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349564    7.511272   20.092339    ( 0.0000,  0.0000,  0.0000)
 139 O     15.234263    2.703805   19.622747    ( 0.0000,  0.0000,  0.0000)
 140 O     11.563498    4.546548   19.545488    ( 0.0000,  0.0000,  0.0000)
 141 O      9.032823    0.169851   19.537540    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641131    2.492730   20.447626    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215695    6.992312   19.562971    ( 0.0000,  0.0000,  0.0000)
 144 O     11.765064    8.884601   19.580263    ( 0.0000,  0.0000,  0.0000)
 145 O      9.135236    4.648946   20.270848    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830686    6.641993   20.437538    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307507    2.929895   17.235814    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005634    2.927991   17.216975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:50:18  -4.61   +inf  -544.352526    3             
iter:   2  14:51:08  -5.78  -3.72  -544.351378    3             
iter:   3  14:51:57  -6.07  -3.84  -544.351209    3             
iter:   4  14:52:46  -5.86  -3.90  -544.350848    3             
iter:   5  14:53:36  -6.31  -4.00  -544.350606    2             
iter:   6  14:54:25  -6.46  -4.21  -544.350458    2             
iter:   7  14:55:14  -6.84  -4.32  -544.350463    2             
iter:   8  14:56:04  -6.69  -4.48  -544.350548    2             
iter:   9  14:56:53  -7.26  -4.56  -544.350472    2             
iter:  10  14:57:42  -7.67  -4.79  -544.350484    2             

Converged after 10 iterations.

Dipole moment: (93.764505, -17.730786, 0.983659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.781064
Potential:     +915.606145
External:        +0.000000
XC:            -256.552840
Entropy (-ST):   -1.013421
Local:          +21.883986
--------------------------
Free energy:   -544.857194
Extrapolated:  -544.350484

Fermi level: -1.90746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02578    0.38276
  0   593     -1.97978    0.33665
  0   594     -1.89335    0.23238
  0   595     -1.87091    0.20481

  1   592     -2.03527    0.39106
  1   593     -2.02886    0.38550
  1   594     -1.98749    0.34501
  1   595     -1.85998    0.19174


No gap

Forces in eV/Ang:
  0 Cu    0.00143   -0.00742    0.03525
  1 Cu   -0.00811    0.00232    0.05603
  2 Cu    0.00013   -0.00600    0.03918
  3 Cu    0.00226    0.00279    0.03326
  4 Cu   -0.00567   -0.01758   -0.06674
  5 Cu   -0.00249    0.01824    0.05620
  6 Cu   -0.00642   -0.00998   -0.04607
  7 Cu   -0.02184   -0.01211   -0.06282
  8 Cu    0.00250   -0.00044   -0.00335
  9 Cu    0.00013   -0.00128    0.00109
 10 Cu   -0.00319   -0.00143   -0.00139
 11 Cu    0.00033    0.00240   -0.00111
 12 Cu   -0.00004    0.00137   -0.00043
 13 Cu   -0.00248   -0.00063   -0.00105
 14 Cu   -0.00008   -0.00029    0.00210
 15 Cu    0.00131    0.00315    0.00143
 16 Cu   -0.00011    0.00456    0.05119
 17 Cu    0.00949   -0.00055    0.04111
 18 Cu    0.00599    0.00004    0.03654
 19 Cu   -0.01019   -0.00048    0.04196
 20 Cu   -0.01523   -0.04211   -0.00834
 21 Cu   -0.00173    0.00817   -0.04377
 22 Cu   -0.01539    0.01793   -0.05414
 23 Cu    0.00160    0.00133    0.00197
 24 Cu   -0.00161    0.00014    0.00058
 25 Cu   -0.00091    0.00007   -0.00093
 26 Cu    0.00128    0.00183   -0.00274
 27 Cu    0.00201    0.00058    0.00003
 28 Cu    0.00003   -0.00018    0.00068
 29 Cu    0.00101    0.00212   -0.00020
 30 Cu    0.00158   -0.00307    0.05188
 31 Cu    0.00783    0.00055    0.04784
 32 Cu    0.00464    0.00089   -0.09592
 33 Cu    0.00607   -0.01796   -0.08384
 34 Cu   -0.00189   -0.00229   -0.00525
 35 Cu    0.00139    0.00292   -0.00099
 36 Cu   -0.00139    0.00031    0.00193
 37 Cu   -0.00035   -0.00082    0.00095
 38 Cu   -0.00331    0.00139    0.04204
 39 Cu    0.00245    0.00883    0.05722
 40 Cu   -0.00744   -0.00229   -0.06933
 41 Cu    0.00117   -0.01194   -0.05309
 42 Cu    0.00530    0.00615   -0.02751
 43 Cu   -0.00116    0.00065    0.00016
 44 Cu    0.00027    0.00028    0.00390
 45 Cu    0.00092    0.00078    0.00392
 46 Cu   -0.00233   -0.00003    0.00269
 47 Cu   -0.00328   -0.00455    0.00202
 48 H     0.00119   -0.00407   -0.00075
 49 H    -0.01062   -0.01017    0.00166
 50 H     0.03025   -0.00575   -0.01314
 51 H    -0.02399    0.00145   -0.00320
 52 H    -0.00695    0.00355   -0.00677
 53 H    -0.01342   -0.00971    0.00783
 54 H    -0.01060    0.00143   -0.00351
 55 H    -0.00306   -0.00639   -0.00071
 56 H    -0.00182   -0.01330    0.00849
 57 H    -0.01398    0.02321   -0.00413
 58 H    -0.00782   -0.00789    0.00063
 59 H    -0.03353    0.00133    0.00074
 60 H     0.00851   -0.00183    0.00324
 61 H     0.00009   -0.00226   -0.00855
 62 H    -0.00303    0.00234    0.00106
 63 H    -0.00378    0.00703   -0.03032
 64 H    -0.00928   -0.00841   -0.00274
 65 H     0.00142    0.00229   -0.00442
 66 O    -0.01692    0.05007   -0.00397
 67 O     0.01863   -0.01376    0.01379
 68 O     0.00268   -0.00411    0.03023
 69 O    -0.05329    0.02052   -0.00411
 70 O     0.05348   -0.00216   -0.02000
 71 O    -0.01498   -0.00276    0.00562
 72 O     0.00495    0.02087    0.00250
 73 O     0.00618   -0.00369    0.01518
 74 Cu    0.00331   -0.00498    0.03757
 75 Cu   -0.00823    0.00132    0.05392
 76 Cu   -0.00186   -0.00583    0.04176
 77 Cu    0.00119    0.00310    0.03143
 78 Cu   -0.02028   -0.01614   -0.06712
 79 Cu   -0.00204    0.02202    0.04016
 80 Cu   -0.00468   -0.02004   -0.06518
 81 Cu   -0.02344   -0.00912   -0.06939
 82 Cu    0.00298   -0.00031   -0.00595
 83 Cu    0.00055    0.00031    0.00391
 84 Cu   -0.00228   -0.00106   -0.00089
 85 Cu   -0.00106    0.00295   -0.00054
 86 Cu    0.00122   -0.00092   -0.00051
 87 Cu    0.00258   -0.00279   -0.00113
 88 Cu    0.00075    0.00022    0.00374
 89 Cu   -0.00340    0.00031    0.00263
 90 Cu   -0.00127    0.00307    0.05105
 91 Cu    0.00959    0.00052    0.04044
 92 Cu    0.00527    0.00154    0.03792
 93 Cu   -0.00962   -0.00149    0.04532
 94 Cu   -0.01090   -0.03987   -0.00295
 95 Cu    0.00127    0.01324   -0.05623
 96 Cu   -0.01745    0.01764   -0.06869
 97 Cu    0.00152   -0.00059    0.00303
 98 Cu    0.00035    0.00033   -0.00005
 99 Cu    0.00033    0.00163   -0.00099
100 Cu    0.00043    0.00053   -0.00237
101 Cu    0.00090    0.00101    0.00639
102 Cu    0.00117    0.00053    0.00292
103 Cu    0.00315    0.00501    0.00119
104 Cu    0.00009   -0.00166    0.05160
105 Cu    0.00735    0.00090    0.04427
106 Cu    0.01018   -0.00215   -0.08292
107 Cu   -0.00129   -0.00873   -0.08141
108 Cu   -0.00013   -0.00113   -0.00187
109 Cu    0.00133    0.00180   -0.00224
110 Cu   -0.00310   -0.00138   -0.00234
111 Cu   -0.00460   -0.00300    0.00474
112 Cu   -0.00292    0.00208    0.04150
113 Cu    0.00089    0.00558    0.05664
114 Cu   -0.00966   -0.01362   -0.06896
115 Cu    0.00410   -0.00877   -0.06515
116 Cu    0.00143    0.00438   -0.02471
117 Cu   -0.00132   -0.00116   -0.00106
118 Cu    0.00224   -0.00021    0.00459
119 Cu   -0.00097   -0.00077    0.00215
120 Cu    0.00086    0.00240    0.00160
121 Cu   -0.00014   -0.00185    0.00646
122 H     0.01435   -0.03597    0.00215
123 H    -0.00430   -0.00104   -0.01116
124 H     0.00133    0.00244    0.00394
125 H    -0.01063    0.00670    0.00133
126 H     0.00331    0.00601   -0.00330
127 H    -0.02015   -0.00354   -0.00507
128 H    -0.00376   -0.00410   -0.00531
129 H    -0.00577    0.01261   -0.00229
130 H    -0.01978    0.01409   -0.00052
131 H    -0.00440    0.00527    0.00167
132 H    -0.00253   -0.00090    0.00284
133 H     0.00160    0.00252    0.00064
134 H     0.01538   -0.00230   -0.05227
135 H    -0.00644   -0.01214    0.00419
136 H     0.00089    0.00184    0.01556
137 H    -0.00929   -0.01683   -0.00962
138 H     0.00492   -0.01650    0.00680
139 O    -0.00638    0.01199    0.00614
140 O    -0.00188   -0.00618    0.00736
141 O     0.01802    0.00986   -0.01290
142 O     0.00372    0.00960    0.00431
143 O     0.01672   -0.02140    0.00094
144 O    -0.00752   -0.00649    0.06284
145 O     0.01252    0.00165    0.00433
146 O     0.01123    0.04177   -0.00168
147 H     0.00125    0.00078    0.00227
148 H     0.00276    0.00117    0.00345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145705    1.477715   14.202449    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442436    3.692079   14.182523    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739481    1.479783   14.205361    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012707    3.695597   14.190856    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284858    4.444322   16.351316    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990893    2.199821   16.338138    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699863    4.443147   16.272242    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431791    2.199169   16.295218    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726912    5.928564   14.194759    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011200    8.146529   14.190862    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291295    5.906915   14.211312    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577874    8.152844   14.179311    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577524    6.656621   16.268163    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284738    8.854301   16.289000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000196    6.652149   16.314410    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294955    1.467353   14.185801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580083    3.702458   14.187097    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168780    4.444839   16.260025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583640    2.201899   16.309500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158334    5.928286   14.184778    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440991    8.146131   14.182827    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718145    8.880323   16.275967    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432088    6.665602   16.307003    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145513    8.878566   16.274457    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349805    1.851160   19.726721    ( 0.0000,  0.0000,  0.0000)
  49 H      7.582729    2.604377   18.592845    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140830    2.347998   20.114710    ( 0.0000,  0.0000,  0.0000)
  51 H      3.100188    4.543811   19.678229    ( 0.0000,  0.0000,  0.0000)
  52 H      4.261544    4.508925   18.581943    ( 0.0000,  0.0000,  0.0000)
  53 H      0.895860    4.033739   19.665986    ( 0.0000,  0.0000,  0.0000)
  54 H      1.527194    4.932172   18.530423    ( 0.0000,  0.0000,  0.0000)
  55 H      4.713280    1.435458   20.043953    ( 0.0000,  0.0000,  0.0000)
  56 H      4.660893    3.186700   20.037141    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421986    6.193550   19.671475    ( 0.0000,  0.0000,  0.0000)
  58 H      7.573957    6.578430   18.573832    ( 0.0000,  0.0000,  0.0000)
  59 H      6.762671    6.670772   19.998801    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055805    9.045440   19.669227    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204850    8.905592   18.581520    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791411    8.483168   19.707906    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353858    9.375940   18.547583    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864575    5.946905   20.292768    ( 0.0000,  0.0000,  0.0000)
  65 H      4.852724    7.530653   20.273305    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688668    2.515022   19.597149    ( 0.0000,  0.0000,  0.0000)
  67 O      4.115710    4.445527   19.581297    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332942    0.417627   19.558893    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152609    2.310402   20.430868    ( 0.0000,  0.0000,  0.0000)
  70 O      7.731360    6.632334   19.571168    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067910    8.975614   19.581628    ( 0.0000,  0.0000,  0.0000)
  72 O      1.480833    4.865430   19.542132    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363833    6.745250   20.636682    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854605    1.480413   14.199027    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147258    3.693353   14.184154    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447521    1.479392   14.204635    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724278    3.693517   14.181536    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997759    4.440678   16.334225    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696483    2.193550   16.330879    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414071    4.443420   16.249235    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.140876    2.201871   16.296351    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439177    5.931902   14.190146    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723020    8.148621   14.190588    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004872    5.907513   14.211273    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290403    8.151361   14.183849    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291641    6.651682   16.280767    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998250    8.847111   16.297671    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712862    6.653879   16.311753    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006005    1.463301   14.186601    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292902    3.698505   14.180734    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878754    4.448146   16.281369    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295910    2.196126   16.309834    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869669    5.926333   14.189341    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151647    8.148320   14.178371    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428873    8.880234   16.275843    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145657    6.672652   16.299532    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856727    8.882987   16.263291    ( 0.0000,  0.0000,  0.0000)
 122 H      8.178446    1.620739   19.691670    ( 0.0000,  0.0000,  0.0000)
 123 H     15.034446    2.720084   18.635439    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623952    2.520950   20.210886    ( 0.0000,  0.0000,  0.0000)
 125 H     10.130833    4.618498   19.899231    ( 0.0000,  0.0000,  0.0000)
 126 H     11.623805    4.527084   18.536537    ( 0.0000,  0.0000,  0.0000)
 127 H      8.630777    3.793581   19.993414    ( 0.0000,  0.0000,  0.0000)
 128 H     12.314659    1.602187   20.113483    ( 0.0000,  0.0000,  0.0000)
 129 H     12.019233    3.616523   19.894138    ( 0.0000,  0.0000,  0.0000)
 130 H      8.556873    5.493939   19.936254    ( 0.0000,  0.0000,  0.0000)
 131 H     15.099593    7.043720   18.553825    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826114    6.711903   20.079280    ( 0.0000,  0.0000,  0.0000)
 133 H     10.750540    8.906197   19.660301    ( 0.0000,  0.0000,  0.0000)
 134 H     11.911382    8.889858   18.578830    ( 0.0000,  0.0000,  0.0000)
 135 H      8.530808    8.203079   19.684169    ( 0.0000,  0.0000,  0.0000)
 136 H      9.061462    9.115842   18.523149    ( 0.0000,  0.0000,  0.0000)
 137 H     12.350190    5.795980   20.027402    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349822    7.511288   20.093470    ( 0.0000,  0.0000,  0.0000)
 139 O     15.234594    2.705079   19.623003    ( 0.0000,  0.0000,  0.0000)
 140 O     11.564015    4.547924   19.545826    ( 0.0000,  0.0000,  0.0000)
 141 O      9.032468    0.171507   19.538713    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640435    2.493091   20.448598    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215666    6.992661   19.561756    ( 0.0000,  0.0000,  0.0000)
 144 O     11.766518    8.884897   19.580743    ( 0.0000,  0.0000,  0.0000)
 145 O      9.135303    4.650688   20.270009    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831672    6.642761   20.438194    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307939    2.929307   17.235605    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005840    2.927503   17.217571    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:59:07  -4.32   +inf  -544.373406    3             
iter:   2  14:59:57  -4.34  -3.15  -544.366799    3             
iter:   3  15:00:46  -5.21  -3.25  -544.350842    3             
iter:   4  15:01:35  -5.58  -3.82  -544.350198    3             
iter:   5  15:02:25  -5.92  -3.98  -544.350310    3             
iter:   6  15:03:14  -6.31  -3.96  -544.350110    2             
iter:   7  15:04:04  -6.54  -4.15  -544.349870    2             
iter:   8  15:04:53  -6.75  -4.45  -544.349784    2             
iter:   9  15:05:42  -7.08  -4.55  -544.349780    2             
iter:  10  15:06:31  -7.07  -4.47  -544.349847    2             
iter:  11  15:07:21  -7.99  -4.76  -544.349824    1             

Converged after 11 iterations.

Dipole moment: (93.742924, -17.593211, 0.984274) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.420955
Potential:     +916.078098
External:        +0.000000
XC:            -256.354073
Entropy (-ST):   -1.013512
Local:          +21.853862
--------------------------
Free energy:   -544.856579
Extrapolated:  -544.349824

Fermi level: -1.90799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02642    0.38287
  0   593     -1.98027    0.33662
  0   594     -1.89385    0.23236
  0   595     -1.87152    0.20491

  1   592     -2.03581    0.39108
  1   593     -2.02929    0.38542
  1   594     -1.98795    0.34495
  1   595     -1.86029    0.19148


No gap

Forces in eV/Ang:
  0 Cu    0.00145   -0.00740    0.03340
  1 Cu   -0.00821    0.00221    0.05373
  2 Cu    0.00023   -0.00596    0.03803
  3 Cu    0.00229    0.00269    0.03211
  4 Cu   -0.00694   -0.01691   -0.06847
  5 Cu   -0.00309    0.01901    0.05517
  6 Cu   -0.00683   -0.00924   -0.04960
  7 Cu   -0.02282   -0.01244   -0.06699
  8 Cu    0.00273    0.00179   -0.00745
  9 Cu    0.00059   -0.00362   -0.00074
 10 Cu   -0.00691   -0.00224   -0.00074
 11 Cu   -0.00012    0.00080   -0.00008
 12 Cu    0.00181    0.00008   -0.00778
 13 Cu   -0.00086   -0.00158   -0.00736
 14 Cu   -0.00230    0.00003   -0.00366
 15 Cu   -0.00210    0.00341   -0.00378
 16 Cu   -0.00020    0.00462    0.04860
 17 Cu    0.00937   -0.00022    0.03860
 18 Cu    0.00594   -0.00004    0.03468
 19 Cu   -0.01008   -0.00042    0.03983
 20 Cu   -0.01532   -0.04194   -0.01005
 21 Cu   -0.00294    0.00862   -0.04636
 22 Cu   -0.01553    0.01820   -0.05717
 23 Cu    0.00088    0.00014    0.00219
 24 Cu    0.00278   -0.00135    0.00450
 25 Cu   -0.00179    0.00532    0.00231
 26 Cu   -0.00022    0.00014    0.00043
 27 Cu    0.00436   -0.00159   -0.00540
 28 Cu   -0.00094    0.00607   -0.00977
 29 Cu    0.00202    0.00216   -0.00865
 30 Cu    0.00174   -0.00317    0.04934
 31 Cu    0.00796    0.00026    0.04526
 32 Cu    0.00626    0.00079   -0.09900
 33 Cu    0.00615   -0.01842   -0.08405
 34 Cu   -0.00082   -0.00201    0.00381
 35 Cu    0.00260    0.00111    0.00291
 36 Cu   -0.00508    0.00037   -0.00284
 37 Cu   -0.00310   -0.00218   -0.00610
 38 Cu   -0.00299    0.00127    0.04103
 39 Cu    0.00249    0.00889    0.05567
 40 Cu   -0.00785   -0.00202   -0.07121
 41 Cu    0.00022   -0.01169   -0.05601
 42 Cu    0.00432    0.00659   -0.02842
 43 Cu   -0.00081   -0.00170   -0.00073
 44 Cu    0.00036    0.00087    0.00375
 45 Cu    0.00023    0.00043   -0.00257
 46 Cu   -0.00068    0.00083   -0.00198
 47 Cu   -0.00164   -0.00480   -0.00156
 48 H     0.01274   -0.01602   -0.00074
 49 H    -0.00745    0.00272    0.00645
 50 H    -0.04376    0.00191    0.01615
 51 H    -0.03322    0.00389   -0.00144
 52 H    -0.00303    0.00554   -0.02035
 53 H     0.03357    0.04362    0.00687
 54 H     0.00077    0.00788   -0.02750
 55 H    -0.01441   -0.00291    0.00261
 56 H    -0.01984    0.01541   -0.00594
 57 H     0.00990   -0.00125   -0.00299
 58 H     0.00879   -0.00185    0.04088
 59 H     0.07708   -0.00017   -0.04193
 60 H     0.01074   -0.00484    0.00678
 61 H     0.00315   -0.00328   -0.00167
 62 H    -0.00916   -0.00927   -0.00150
 63 H    -0.00537    0.00473   -0.02402
 64 H     0.03198    0.03685    0.02114
 65 H     0.03097   -0.03424    0.01909
 66 O    -0.00979    0.02666   -0.01180
 67 O     0.02397    0.00093    0.02446
 68 O     0.01753    0.00830    0.02652
 69 O     0.09194   -0.03001   -0.02145
 70 O    -0.11320   -0.00390    0.01266
 71 O    -0.01696   -0.00833   -0.00505
 72 O    -0.05706   -0.06195    0.02688
 73 O    -0.06103   -0.01280   -0.05957
 74 Cu    0.00291   -0.00510    0.03572
 75 Cu   -0.00837    0.00090    0.05236
 76 Cu   -0.00190   -0.00576    0.03935
 77 Cu    0.00078    0.00259    0.02945
 78 Cu   -0.02129   -0.01656   -0.06912
 79 Cu   -0.00212    0.02185    0.03992
 80 Cu   -0.00411   -0.01986   -0.06730
 81 Cu   -0.02373   -0.00925   -0.07223
 82 Cu    0.00383    0.00075   -0.00620
 83 Cu    0.00494   -0.00152    0.00918
 84 Cu   -0.00550    0.00117   -0.00189
 85 Cu    0.00138    0.00208    0.00679
 86 Cu    0.00010   -0.00272   -0.00611
 87 Cu    0.00761    0.00618   -0.00603
 88 Cu    0.00112   -0.00031   -0.00350
 89 Cu   -0.00803    0.00628   -0.00730
 90 Cu   -0.00095    0.00320    0.04987
 91 Cu    0.00974    0.00076    0.03929
 92 Cu    0.00495    0.00153    0.03599
 93 Cu   -0.00956   -0.00104    0.04379
 94 Cu   -0.01100   -0.03971   -0.00387
 95 Cu    0.00141    0.01402   -0.05834
 96 Cu   -0.01731    0.01780   -0.06954
 97 Cu    0.00342   -0.00282    0.00806
 98 Cu    0.00352   -0.00199   -0.00087
 99 Cu   -0.00059    0.00218    0.00144
100 Cu    0.00097   -0.00174   -0.00249
101 Cu    0.00275   -0.00337   -0.00391
102 Cu    0.00323    0.00422   -0.00521
103 Cu    0.00460   -0.00397   -0.00665
104 Cu    0.00020   -0.00186    0.05031
105 Cu    0.00784    0.00066    0.04331
106 Cu    0.01189   -0.00169   -0.08464
107 Cu   -0.00159   -0.00955   -0.08314
108 Cu    0.00078    0.00323    0.00337
109 Cu    0.00040    0.00112    0.00051
110 Cu   -0.00246   -0.00093   -0.01218
111 Cu   -0.00781   -0.00084   -0.00310
112 Cu   -0.00317    0.00197    0.03902
113 Cu    0.00069    0.00610    0.05437
114 Cu   -0.00920   -0.01274   -0.07069
115 Cu    0.00336   -0.00770   -0.06709
116 Cu    0.00092    0.00475   -0.02699
117 Cu    0.00095   -0.00163    0.00290
118 Cu    0.00152    0.00025    0.00091
119 Cu   -0.00073   -0.00135    0.00050
120 Cu    0.00203   -0.00430   -0.00754
121 Cu   -0.00471   -0.00024   -0.00403
122 H     0.00596   -0.02346    0.01262
123 H    -0.00032   -0.00134    0.00204
124 H    -0.03465   -0.00017    0.01424
125 H     0.05468    0.01800   -0.02671
126 H    -0.00285    0.00744    0.04061
127 H     0.02779    0.07647    0.02842
128 H     0.01174    0.03550    0.01224
129 H     0.00030    0.00709    0.00177
130 H    -0.01177    0.03528   -0.00967
131 H    -0.00567    0.00380   -0.02534
132 H     0.01590    0.00503   -0.00633
133 H     0.02495    0.00492   -0.00228
134 H     0.00945   -0.00249   -0.01694
135 H     0.00593    0.01749   -0.00763
136 H     0.00072    0.00095    0.02894
137 H     0.01094    0.01774    0.01842
138 H     0.00968   -0.00886    0.00452
139 O    -0.02150    0.03296   -0.00746
140 O     0.01884    0.01816   -0.04723
141 O     0.00392   -0.02252   -0.01802
142 O     0.03129   -0.03540   -0.02697
143 O    -0.00338    0.01492    0.03626
144 O    -0.03794   -0.00290    0.01867
145 O    -0.14360   -0.11878    0.00649
146 O    -0.04770   -0.02801   -0.02035
147 H     0.00171    0.00104    0.00510
148 H     0.00244    0.00216    0.00184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145652    1.477614   14.201884    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442656    3.691601   14.182431    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739026    1.479421   14.205502    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012728    3.695308   14.190943    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284960    4.444258   16.350959    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990487    2.199831   16.338395    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699648    4.443089   16.272494    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431134    2.199235   16.295269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727082    5.928137   14.194827    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011596    8.146260   14.191198    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291530    5.907116   14.211599    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577917    8.152484   14.179490    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578051    6.656580   16.268484    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284751    8.854857   16.288669    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000797    6.652117   16.313937    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294864    1.467298   14.186579    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580318    3.702248   14.187217    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168608    4.444767   16.260049    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583189    2.201671   16.309350    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158743    5.927832   14.184683    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441139    8.145876   14.182942    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718225    8.880236   16.276006    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432722    6.665562   16.307203    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145671    8.878502   16.274428    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350384    1.850390   19.726137    ( 0.0000,  0.0000,  0.0000)
  49 H      7.585387    2.607530   18.592866    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141163    2.348946   20.114546    ( 0.0000,  0.0000,  0.0000)
  51 H      3.100980    4.543497   19.678487    ( 0.0000,  0.0000,  0.0000)
  52 H      4.262455    4.508199   18.581466    ( 0.0000,  0.0000,  0.0000)
  53 H      0.897933    4.033128   19.665321    ( 0.0000,  0.0000,  0.0000)
  54 H      1.529790    4.931842   18.529635    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714059    1.436285   20.044108    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661746    3.188173   20.036759    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422580    6.192634   19.671871    ( 0.0000,  0.0000,  0.0000)
  58 H      7.575531    6.581176   18.576313    ( 0.0000,  0.0000,  0.0000)
  59 H      6.764510    6.671775   19.998917    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056029    9.045503   19.668959    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205625    8.906145   18.581504    ( 0.0000,  0.0000,  0.0000)
  62 H      0.792046    8.482502   19.707764    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354778    9.375200   18.547970    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865388    5.947624   20.292844    ( 0.0000,  0.0000,  0.0000)
  65 H      4.851106    7.530740   20.274055    ( 0.0000,  0.0000,  0.0000)
  66 O      7.689650    2.515250   19.596820    ( 0.0000,  0.0000,  0.0000)
  67 O      4.116590    4.445210   19.581192    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333685    0.417253   19.559192    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155070    2.310523   20.430407    ( 0.0000,  0.0000,  0.0000)
  70 O      7.729758    6.632776   19.573370    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068070    8.976519   19.581293    ( 0.0000,  0.0000,  0.0000)
  72 O      1.480617    4.864437   19.541681    ( 0.0000,  0.0000,  0.0000)
  73 O      5.362323    6.746081   20.635828    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854629    1.480293   14.198668    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147880    3.693021   14.184384    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447286    1.479268   14.204624    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724712    3.693323   14.182109    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997767    4.440581   16.333850    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696258    2.194089   16.330999    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413803    4.443163   16.249105    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.140028    2.202103   16.295902    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439700    5.931604   14.190517    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723460    8.148386   14.190642    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005178    5.907521   14.211288    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290645    8.151047   14.183898    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292174    6.651492   16.280366    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998211    8.847546   16.297296    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713219    6.653339   16.311182    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005934    1.463444   14.187084    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293063    3.698417   14.180837    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878402    4.448084   16.280904    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.295426    2.196065   16.309172    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870198    5.926083   14.189586    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151892    8.148187   14.178004    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428797    8.880156   16.275809    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145942    6.672268   16.299294    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856448    8.882872   16.262735    ( 0.0000,  0.0000,  0.0000)
 122 H      8.178289    1.621059   19.691465    ( 0.0000,  0.0000,  0.0000)
 123 H     15.035196    2.719864   18.635374    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623857    2.520079   20.210332    ( 0.0000,  0.0000,  0.0000)
 125 H     10.133978    4.617982   19.898801    ( 0.0000,  0.0000,  0.0000)
 126 H     11.622355    4.526125   18.537044    ( 0.0000,  0.0000,  0.0000)
 127 H      8.631876    3.794249   19.994955    ( 0.0000,  0.0000,  0.0000)
 128 H     12.314577    1.602544   20.114267    ( 0.0000,  0.0000,  0.0000)
 129 H     12.019754    3.615038   19.894190    ( 0.0000,  0.0000,  0.0000)
 130 H      8.558743    5.493344   19.937161    ( 0.0000,  0.0000,  0.0000)
 131 H     15.100166    7.042886   18.553885    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826390    6.711658   20.078669    ( 0.0000,  0.0000,  0.0000)
 133 H     10.749958    8.905747   19.659917    ( 0.0000,  0.0000,  0.0000)
 134 H     11.910449    8.890100   18.579235    ( 0.0000,  0.0000,  0.0000)
 135 H      8.529854    8.203432   19.682982    ( 0.0000,  0.0000,  0.0000)
 136 H      9.061085    9.115682   18.522660    ( 0.0000,  0.0000,  0.0000)
 137 H     12.350331    5.796615   20.028627    ( 0.0000,  0.0000,  0.0000)
 138 H     12.349649    7.511277   20.092710    ( 0.0000,  0.0000,  0.0000)
 139 O     15.234371    2.704223   19.622831    ( 0.0000,  0.0000,  0.0000)
 140 O     11.563668    4.547000   19.545599    ( 0.0000,  0.0000,  0.0000)
 141 O      9.032706    0.170395   19.537925    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640903    2.492849   20.447945    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215686    6.992427   19.562573    ( 0.0000,  0.0000,  0.0000)
 144 O     11.765541    8.884698   19.580421    ( 0.0000,  0.0000,  0.0000)
 145 O      9.135258    4.649518   20.270572    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831010    6.642245   20.437754    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307649    2.929703   17.235745    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005701    2.927831   17.217171    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:08:46  -4.69   +inf  -544.361956    3             
iter:   2  15:09:35  -4.71  -3.33  -544.357497    3             
iter:   3  15:10:24  -5.59  -3.43  -544.351420    2             
iter:   4  15:11:14  -6.06  -3.99  -544.350946    3             
iter:   5  15:12:03  -6.29  -4.16  -544.350712    3             
iter:   6  15:12:52  -6.67  -4.18  -544.350637    2             
iter:   7  15:13:42  -7.12  -4.31  -544.350646    2             
iter:   8  15:14:31  -7.04  -4.54  -544.350686    2             
iter:   9  15:15:20  -7.34  -4.70  -544.350735    2             
iter:  10  15:16:10  -7.85  -4.63  -544.350676    2             

Converged after 10 iterations.

Dipole moment: (93.757582, -17.685637, 0.984657) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.024476
Potential:     +915.780682
External:        +0.000000
XC:            -256.489638
Entropy (-ST):   -1.013437
Local:          +21.889475
--------------------------
Free energy:   -544.857395
Extrapolated:  -544.350676

Fermi level: -1.90741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02575    0.38278
  0   593     -1.97975    0.33667
  0   594     -1.89326    0.23235
  0   595     -1.87089    0.20485

  1   592     -2.03524    0.39108
  1   593     -2.02877    0.38547
  1   594     -1.98742    0.34500
  1   595     -1.85983    0.19162


No gap

Forces in eV/Ang:
  0 Cu    0.00114   -0.00733    0.03434
  1 Cu   -0.00847    0.00228    0.05475
  2 Cu    0.00008   -0.00593    0.03865
  3 Cu    0.00213    0.00282    0.03270
  4 Cu   -0.00604   -0.01736   -0.06741
  5 Cu   -0.00263    0.01804    0.05571
  6 Cu   -0.00663   -0.00998   -0.04644
  7 Cu   -0.02224   -0.01228   -0.06340
  8 Cu    0.00236    0.00034   -0.00357
  9 Cu   -0.00019   -0.00110    0.00088
 10 Cu   -0.00337   -0.00145   -0.00100
 11 Cu   -0.00001    0.00194   -0.00117
 12 Cu    0.00132    0.00266   -0.00027
 13 Cu   -0.00083   -0.00147   -0.00342
 14 Cu    0.00036    0.00045    0.00075
 15 Cu    0.00136    0.00281   -0.00178
 16 Cu   -0.00033    0.00464    0.04956
 17 Cu    0.00931   -0.00029    0.03950
 18 Cu    0.00566   -0.00011    0.03556
 19 Cu   -0.01032   -0.00056    0.04073
 20 Cu   -0.01546   -0.04184   -0.00849
 21 Cu   -0.00225    0.00849   -0.04443
 22 Cu   -0.01540    0.01805   -0.05431
 23 Cu    0.00046    0.00167    0.00148
 24 Cu   -0.00131    0.00049    0.00088
 25 Cu   -0.00147    0.00154   -0.00069
 26 Cu    0.00091    0.00153   -0.00225
 27 Cu    0.00191   -0.00021    0.00292
 28 Cu    0.00050   -0.00027    0.00054
 29 Cu    0.00224    0.00271    0.00019
 30 Cu    0.00168   -0.00316    0.05048
 31 Cu    0.00810    0.00022    0.04625
 32 Cu    0.00476    0.00084   -0.09645
 33 Cu    0.00574   -0.01784   -0.08407
 34 Cu   -0.00196   -0.00209   -0.00433
 35 Cu    0.00139    0.00268   -0.00063
 36 Cu   -0.00273   -0.00021   -0.00175
 37 Cu   -0.00033   -0.00232    0.00315
 38 Cu   -0.00300    0.00131    0.04161
 39 Cu    0.00235    0.00888    0.05642
 40 Cu   -0.00782   -0.00205   -0.06971
 41 Cu    0.00059   -0.01164   -0.05350
 42 Cu    0.00469    0.00644   -0.02758
 43 Cu   -0.00150    0.00051   -0.00072
 44 Cu   -0.00001    0.00088    0.00324
 45 Cu    0.00195    0.00044    0.00101
 46 Cu   -0.00052    0.00029   -0.00040
 47 Cu   -0.00171   -0.00291   -0.00010
 48 H     0.00636   -0.00977   -0.00255
 49 H    -0.00032    0.00239    0.00247
 50 H     0.00930   -0.00105   -0.00511
 51 H    -0.02410    0.00170   -0.00327
 52 H    -0.00401    0.00256   -0.01238
 53 H     0.00583    0.00563    0.00708
 54 H    -0.00068    0.00343   -0.01266
 55 H    -0.00594   -0.00308    0.00035
 56 H    -0.00510   -0.00356    0.00310
 57 H    -0.00415    0.01275   -0.00377
 58 H     0.00258   -0.00035    0.01789
 59 H     0.00467    0.00170   -0.01170
 60 H     0.01082   -0.00235    0.00402
 61 H     0.00356   -0.00084   -0.00651
 62 H    -0.00387   -0.00293   -0.00061
 63 H    -0.00271    0.00455   -0.02769
 64 H     0.00595    0.00743    0.00386
 65 H     0.00677   -0.00821    0.00560
 66 O    -0.01807    0.03173   -0.01020
 67 O     0.01739   -0.00807    0.01603
 68 O     0.00310    0.00086    0.02905
 69 O    -0.00631    0.00196   -0.00835
 70 O    -0.00333   -0.00881   -0.00836
 71 O    -0.01510   -0.00386    0.00135
 72 O    -0.01885   -0.00367    0.01090
 73 O    -0.01719   -0.00395   -0.01006
 74 Cu    0.00317   -0.00509    0.03647
 75 Cu   -0.00833    0.00081    0.05314
 76 Cu   -0.00172   -0.00567    0.04026
 77 Cu    0.00095    0.00257    0.03016
 78 Cu   -0.02014   -0.01605   -0.06709
 79 Cu   -0.00181    0.02180    0.03988
 80 Cu   -0.00444   -0.02007   -0.06491
 81 Cu   -0.02301   -0.00925   -0.06967
 82 Cu    0.00301    0.00009   -0.00539
 83 Cu    0.00160    0.00036    0.00471
 84 Cu   -0.00212   -0.00022   -0.00089
 85 Cu   -0.00055    0.00253    0.00021
 86 Cu   -0.00057   -0.00090   -0.00152
 87 Cu    0.00222    0.00034   -0.00380
 88 Cu    0.00063    0.00026    0.00211
 89 Cu   -0.00357    0.00206    0.00124
 90 Cu   -0.00078    0.00342    0.05042
 91 Cu    0.00971    0.00081    0.03981
 92 Cu    0.00512    0.00156    0.03680
 93 Cu   -0.00928   -0.00105    0.04439
 94 Cu   -0.01089   -0.03948   -0.00305
 95 Cu    0.00142    0.01346   -0.05605
 96 Cu   -0.01751    0.01766   -0.06856
 97 Cu    0.00124   -0.00098    0.00295
 98 Cu    0.00081    0.00068   -0.00158
 99 Cu   -0.00008    0.00131   -0.00108
100 Cu    0.00067    0.00050   -0.00365
101 Cu    0.00023   -0.00125    0.00278
102 Cu    0.00104    0.00129   -0.00032
103 Cu    0.00158    0.00073    0.00026
104 Cu    0.00029   -0.00201    0.05094
105 Cu    0.00797    0.00067    0.04387
106 Cu    0.01037   -0.00220   -0.08309
107 Cu   -0.00153   -0.00869   -0.08165
108 Cu    0.00008    0.00005   -0.00230
109 Cu    0.00102    0.00180   -0.00208
110 Cu   -0.00175    0.00004   -0.00097
111 Cu   -0.00429   -0.00138    0.00133
112 Cu   -0.00305    0.00193    0.03993
113 Cu    0.00089    0.00618    0.05526
114 Cu   -0.00961   -0.01336   -0.06898
115 Cu    0.00420   -0.00844   -0.06550
116 Cu    0.00140    0.00456   -0.02440
117 Cu   -0.00140   -0.00066   -0.00107
118 Cu    0.00166    0.00012    0.00380
119 Cu   -0.00267    0.00009    0.00130
120 Cu   -0.00078    0.00014    0.00135
121 Cu   -0.00196   -0.00153    0.00435
122 H     0.01076   -0.03203    0.00571
123 H    -0.00059   -0.00235   -0.00728
124 H    -0.01025    0.00007    0.00642
125 H     0.01345    0.01131   -0.00728
126 H    -0.00408    0.00477    0.01183
127 H    -0.00118    0.02370    0.01052
128 H     0.00108    0.00910    0.00225
129 H    -0.00248    0.00913   -0.00066
130 H    -0.01442    0.02438   -0.00371
131 H    -0.00314    0.00251   -0.00670
132 H     0.00252    0.00149   -0.00111
133 H     0.00723    0.00219   -0.00179
134 H     0.01194   -0.00205   -0.04093
135 H    -0.00377   -0.00130   -0.00222
136 H     0.00111    0.00170    0.01882
137 H    -0.00338   -0.00664    0.00173
138 H     0.00791   -0.01397    0.00409
139 O    -0.01087    0.01794    0.00344
140 O     0.00499    0.00441   -0.00869
141 O     0.01083    0.00239   -0.01250
142 O     0.01151   -0.00304   -0.00328
143 O     0.00835   -0.00911    0.01287
144 O    -0.01659   -0.00390    0.04717
145 O    -0.03609   -0.03562   -0.00510
146 O    -0.00708    0.01819   -0.00798
147 H     0.00139    0.00024    0.00429
148 H     0.00236    0.00207    0.00211

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145946    1.477440   14.201569    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442718    3.691539   14.182523    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738806    1.479261   14.205318    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012869    3.695478   14.190692    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284988    4.444556   16.350958    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990227    2.199859   16.338167    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699758    4.443262   16.272524    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431324    2.199549   16.295057    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727588    5.928317   14.194932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011321    8.146218   14.191123    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291815    5.906963   14.211398    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578170    8.152588   14.179307    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578280    6.656752   16.268869    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284733    8.854662   16.289017    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001072    6.652523   16.314117    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294566    1.466860   14.185626    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580576    3.702412   14.186894    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168437    4.444803   16.259812    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582984    2.201602   16.309637    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158923    5.927982   14.184603    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441325    8.145915   14.183291    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718393    8.880400   16.276195    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432831    6.665549   16.306956    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145583    8.878245   16.274396    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349707    1.850900   19.725463    ( 0.0000,  0.0000,  0.0000)
  49 H      7.586870    2.607529   18.592076    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141356    2.348310   20.112668    ( 0.0000,  0.0000,  0.0000)
  51 H      3.100029    4.543477   19.677660    ( 0.0000,  0.0000,  0.0000)
  52 H      4.261749    4.508412   18.581745    ( 0.0000,  0.0000,  0.0000)
  53 H      0.896537    4.034024   19.666130    ( 0.0000,  0.0000,  0.0000)
  54 H      1.527553    4.932382   18.529308    ( 0.0000,  0.0000,  0.0000)
  55 H      4.712987    1.435543   20.043930    ( 0.0000,  0.0000,  0.0000)
  56 H      4.660708    3.186950   20.037186    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422839    6.193418   19.671575    ( 0.0000,  0.0000,  0.0000)
  58 H      7.576474    6.577477   18.576690    ( 0.0000,  0.0000,  0.0000)
  59 H      6.764579    6.669796   19.998511    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055912    9.045588   19.669335    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205582    8.905802   18.581263    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791069    8.483012   19.708119    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353698    9.376563   18.547273    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865145    5.947593   20.292930    ( 0.0000,  0.0000,  0.0000)
  65 H      4.852035    7.530238   20.274112    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688879    2.515938   19.596562    ( 0.0000,  0.0000,  0.0000)
  67 O      4.116072    4.445138   19.581638    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332671    0.417923   19.559356    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154680    2.309861   20.429243    ( 0.0000,  0.0000,  0.0000)
  70 O      7.730519    6.627638   19.573650    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067503    8.975495   19.581343    ( 0.0000,  0.0000,  0.0000)
  72 O      1.478877    4.864841   19.542602    ( 0.0000,  0.0000,  0.0000)
  73 O      5.362362    6.745621   20.635565    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854923    1.480087   14.198204    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147869    3.693105   14.184723    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447057    1.479228   14.204524    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724489    3.693610   14.181713    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997832    4.440605   16.333498    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696115    2.193957   16.330674    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413822    4.443322   16.249586    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139774    2.202283   16.296402    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439912    5.931477   14.190629    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723287    8.148471   14.190373    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005462    5.907541   14.210928    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290774    8.151155   14.183415    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292297    6.651520   16.280704    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998217    8.847588   16.297283    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713516    6.653728   16.311087    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005806    1.463219   14.186330    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293328    3.698451   14.180255    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878344    4.448059   16.281075    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294939    2.195974   16.309352    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870216    5.926000   14.189449    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152099    8.148093   14.178728    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428498    8.880363   16.276156    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146073    6.672415   16.299487    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856476    8.882725   16.263614    ( 0.0000,  0.0000,  0.0000)
 122 H      8.177937    1.620800   19.692290    ( 0.0000,  0.0000,  0.0000)
 123 H     15.034700    2.720521   18.634262    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623363    2.520490   20.210387    ( 0.0000,  0.0000,  0.0000)
 125 H     10.131391    4.619250   19.900897    ( 0.0000,  0.0000,  0.0000)
 126 H     11.620392    4.527631   18.538350    ( 0.0000,  0.0000,  0.0000)
 127 H      8.629880    3.795345   19.996787    ( 0.0000,  0.0000,  0.0000)
 128 H     12.314597    1.602873   20.114288    ( 0.0000,  0.0000,  0.0000)
 129 H     12.018880    3.616578   19.894404    ( 0.0000,  0.0000,  0.0000)
 130 H      8.554412    5.495754   19.937925    ( 0.0000,  0.0000,  0.0000)
 131 H     15.099725    7.043696   18.553930    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826638    6.711941   20.079155    ( 0.0000,  0.0000,  0.0000)
 133 H     10.751381    8.905765   19.660278    ( 0.0000,  0.0000,  0.0000)
 134 H     11.912999    8.889562   18.578550    ( 0.0000,  0.0000,  0.0000)
 135 H      8.532503    8.202503   19.684065    ( 0.0000,  0.0000,  0.0000)
 136 H      9.063617    9.115172   18.524288    ( 0.0000,  0.0000,  0.0000)
 137 H     12.350154    5.796343   20.029172    ( 0.0000,  0.0000,  0.0000)
 138 H     12.350387    7.511231   20.093245    ( 0.0000,  0.0000,  0.0000)
 139 O     15.234151    2.705850   19.622142    ( 0.0000,  0.0000,  0.0000)
 140 O     11.563919    4.548710   19.546356    ( 0.0000,  0.0000,  0.0000)
 141 O      9.034914    0.170506   19.538567    ( 0.0000,  0.0000,  0.0000)
 142 O     12.641104    2.492501   20.448254    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215552    6.993249   19.562310    ( 0.0000,  0.0000,  0.0000)
 144 O     11.766664    8.884294   19.581252    ( 0.0000,  0.0000,  0.0000)
 145 O      9.132525    4.649308   20.271411    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831490    6.642339   20.437655    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307172    2.929938   17.235952    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005570    2.928317   17.217367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:17:35  -4.85   +inf  -544.353775    2             
iter:   2  15:18:24  -5.24  -3.55  -544.353337    2             
iter:   3  15:19:14  -6.06  -3.68  -544.351272    2             
iter:   4  15:20:03  -5.70  -4.02  -544.351361    3             
iter:   5  15:20:52  -6.85  -4.22  -544.351212    2             
iter:   6  15:21:42  -6.49  -4.25  -544.351035    2             
iter:   7  15:22:31  -7.03  -4.49  -544.350984    2             
iter:   8  15:23:20  -7.46  -4.70  -544.350991    2             

Converged after 8 iterations.

Dipole moment: (93.744955, -17.525862, 0.983399) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.778783
Potential:     +915.555063
External:        +0.000000
XC:            -256.491169
Entropy (-ST):   -1.013508
Local:          +21.870652
--------------------------
Free energy:   -544.857746
Extrapolated:  -544.350991

Fermi level: -1.90770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02624    0.38295
  0   593     -1.97996    0.33659
  0   594     -1.89353    0.23231
  0   595     -1.87114    0.20480

  1   592     -2.03549    0.39104
  1   593     -2.02913    0.38552
  1   594     -1.98771    0.34500
  1   595     -1.86009    0.19158


No gap

Forces in eV/Ang:
  0 Cu    0.00204   -0.00682    0.03516
  1 Cu   -0.00742    0.00243    0.05510
  2 Cu   -0.00019   -0.00555    0.03944
  3 Cu    0.00258    0.00285    0.03367
  4 Cu   -0.00593   -0.01722   -0.06779
  5 Cu   -0.00230    0.01774    0.05496
  6 Cu   -0.00627   -0.00954   -0.04884
  7 Cu   -0.02307   -0.01256   -0.06601
  8 Cu   -0.00062    0.00156    0.00038
  9 Cu    0.00095   -0.00012    0.00009
 10 Cu   -0.00180   -0.00005    0.00039
 11 Cu    0.00003   -0.00024    0.00184
 12 Cu    0.00139   -0.00102   -0.00688
 13 Cu    0.00338   -0.00026   -0.00790
 14 Cu   -0.00056    0.00125   -0.00244
 15 Cu   -0.00287    0.00020   -0.00353
 16 Cu    0.00048    0.00418    0.04974
 17 Cu    0.00956   -0.00047    0.03984
 18 Cu    0.00663   -0.00052    0.03621
 19 Cu   -0.00916   -0.00064    0.04115
 20 Cu   -0.01510   -0.04193   -0.00907
 21 Cu   -0.00212    0.00840   -0.04555
 22 Cu   -0.01505    0.01807   -0.05670
 23 Cu   -0.00156   -0.00017    0.00194
 24 Cu    0.00292   -0.00020    0.00324
 25 Cu   -0.00158    0.00458    0.00317
 26 Cu   -0.00043    0.00020    0.00185
 27 Cu    0.00181    0.00008   -0.00614
 28 Cu    0.00161    0.00223   -0.00547
 29 Cu    0.00193    0.00015   -0.00622
 30 Cu    0.00240   -0.00263    0.05054
 31 Cu    0.00829    0.00042    0.04625
 32 Cu    0.00586    0.00075   -0.09941
 33 Cu    0.00683   -0.01817   -0.08517
 34 Cu    0.00158    0.00147    0.00613
 35 Cu    0.00015   -0.00128    0.00460
 36 Cu   -0.00158    0.00053   -0.00026
 37 Cu   -0.00244   -0.00098   -0.00509
 38 Cu   -0.00324    0.00099    0.04214
 39 Cu    0.00256    0.00879    0.05714
 40 Cu   -0.00690   -0.00193   -0.06978
 41 Cu    0.00053   -0.01173   -0.05354
 42 Cu    0.00562    0.00620   -0.02674
 43 Cu   -0.00121   -0.00011    0.00095
 44 Cu   -0.00099   -0.00021    0.00182
 45 Cu   -0.00043   -0.00009   -0.00327
 46 Cu   -0.00121   -0.00060   -0.00073
 47 Cu   -0.00100   -0.00073   -0.00146
 48 H    -0.00615    0.01265   -0.00278
 49 H    -0.00242   -0.00191    0.00960
 50 H    -0.00852   -0.00214   -0.00450
 51 H    -0.01742    0.00144    0.00081
 52 H    -0.00386    0.00247   -0.00520
 53 H    -0.01123   -0.01157    0.01010
 54 H    -0.00832    0.00021    0.02922
 55 H    -0.00317   -0.00628   -0.00147
 56 H    -0.00592    0.00182   -0.00187
 57 H    -0.00998    0.02001   -0.00375
 58 H     0.00319   -0.01147    0.00082
 59 H     0.00691   -0.00587   -0.00867
 60 H    -0.00179   -0.00428    0.00166
 61 H    -0.00269   -0.00239    0.00375
 62 H    -0.00386    0.00278   -0.00459
 63 H    -0.00706    0.00234    0.00369
 64 H    -0.00410   -0.00546   -0.00074
 65 H    -0.00404    0.00853   -0.00442
 66 O    -0.00192   -0.02090   -0.01026
 67 O    -0.00385    0.00095    0.00364
 68 O     0.00739    0.00350   -0.00067
 69 O     0.01292   -0.00676    0.00230
 70 O    -0.01003    0.02652    0.00625
 71 O    -0.00012   -0.00359   -0.00573
 72 O     0.01359    0.01969   -0.04075
 73 O     0.01492   -0.00638   -0.00077
 74 Cu    0.00265   -0.00468    0.03716
 75 Cu   -0.00889    0.00072    0.05347
 76 Cu   -0.00190   -0.00525    0.04055
 77 Cu    0.00038    0.00246    0.03070
 78 Cu   -0.02151   -0.01657   -0.06787
 79 Cu   -0.00157    0.02073    0.03906
 80 Cu   -0.00499   -0.02015   -0.06693
 81 Cu   -0.02466   -0.00931   -0.07192
 82 Cu    0.00050    0.00139    0.00100
 83 Cu    0.00252   -0.00073    0.00543
 84 Cu   -0.00165    0.00097    0.00123
 85 Cu    0.00093   -0.00004    0.00650
 86 Cu   -0.00207   -0.00076   -0.00605
 87 Cu    0.00417    0.00329   -0.00521
 88 Cu    0.00152    0.00022   -0.00420
 89 Cu   -0.00305    0.00321   -0.00566
 90 Cu   -0.00128    0.00316    0.05073
 91 Cu    0.00898    0.00077    0.04033
 92 Cu    0.00460    0.00114    0.03709
 93 Cu   -0.00968   -0.00089    0.04482
 94 Cu   -0.01156   -0.03944   -0.00420
 95 Cu    0.00080    0.01399   -0.05760
 96 Cu   -0.01709    0.01809   -0.07002
 97 Cu    0.00027   -0.00028    0.00576
 98 Cu    0.00199   -0.00073    0.00235
 99 Cu   -0.00149    0.00256    0.00416
100 Cu   -0.00046   -0.00097    0.00216
101 Cu   -0.00051   -0.00180   -0.00590
102 Cu    0.00053    0.00127   -0.00550
103 Cu    0.00102   -0.00183   -0.00437
104 Cu   -0.00039   -0.00165    0.05132
105 Cu    0.00739    0.00073    0.04432
106 Cu    0.01079   -0.00187   -0.08529
107 Cu   -0.00070   -0.00882   -0.08297
108 Cu    0.00085    0.00320    0.00548
109 Cu   -0.00126   -0.00011    0.00387
110 Cu   -0.00082    0.00090   -0.00731
111 Cu   -0.00253   -0.00146   -0.00413
112 Cu   -0.00352    0.00142    0.04025
113 Cu    0.00036    0.00617    0.05561
114 Cu   -0.00837   -0.01292   -0.06887
115 Cu    0.00271   -0.00818   -0.06520
116 Cu    0.00143    0.00427   -0.02475
117 Cu    0.00008    0.00054    0.00270
118 Cu    0.00002   -0.00046   -0.00000
119 Cu    0.00191   -0.00122    0.00312
120 Cu    0.00022   -0.00366   -0.00380
121 Cu   -0.00479   -0.00027   -0.00462
122 H    -0.00758    0.00410    0.00182
123 H     0.00030    0.00177    0.00893
124 H     0.00685    0.00011    0.00168
125 H    -0.01183    0.00518    0.00059
126 H    -0.00131    0.00759   -0.00920
127 H    -0.01833   -0.01100   -0.00363
128 H    -0.00059   -0.00495   -0.00310
129 H    -0.00236    0.01355   -0.00099
130 H    -0.01146    0.00234    0.00227
131 H    -0.00539    0.00575   -0.01349
132 H     0.00844    0.00001   -0.00446
133 H     0.00574    0.00282   -0.00272
134 H     0.00309   -0.00305    0.01695
135 H     0.01815    0.02905   -0.00446
136 H     0.00495    0.00402   -0.01513
137 H     0.00043   -0.00314   -0.00003
138 H     0.00261   -0.00608    0.00195
139 O    -0.00255   -0.00967   -0.01040
140 O     0.00052    0.00073    0.01543
141 O    -0.03431   -0.04017    0.02895
142 O    -0.00806    0.01563    0.00079
143 O     0.01762   -0.01338    0.02221
144 O     0.00193   -0.00171   -0.01752
145 O     0.00648    0.02370    0.00343
146 O    -0.01030    0.00621    0.00406
147 H     0.00145    0.00028    0.00177
148 H     0.00088    0.00126    0.00085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146439    1.477305   14.200804    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442859    3.691568   14.182412    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738357    1.479136   14.204853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013255    3.695757   14.190523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285345    4.444955   16.350778    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990239    2.199974   16.337096    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700028    4.443791   16.271966    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431618    2.200332   16.294001    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728475    5.928714   14.194929    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011097    8.146019   14.191096    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292313    5.906976   14.211325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578486    8.152729   14.179204    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578698    6.657123   16.269140    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284660    8.854649   16.288880    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001687    6.653206   16.313706    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294157    1.466165   14.184532    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581018    3.702581   14.186845    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167909    4.445081   16.258970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582774    2.201425   16.309378    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159191    5.928405   14.184251    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441592    8.146238   14.183682    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718663    8.880831   16.275797    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432918    6.665725   16.305756    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145308    8.877865   16.273780    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347492    1.854360   19.723478    ( 0.0000,  0.0000,  0.0000)
  49 H      7.590890    2.607204   18.591175    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140329    2.346358   20.108505    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096575    4.543816   19.675921    ( 0.0000,  0.0000,  0.0000)
  52 H      4.260433    4.509342   18.581683    ( 0.0000,  0.0000,  0.0000)
  53 H      0.892783    4.035656   19.668492    ( 0.0000,  0.0000,  0.0000)
  54 H      1.522406    4.934332   18.531251    ( 0.0000,  0.0000,  0.0000)
  55 H      4.710322    1.433212   20.043417    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658209    3.184108   20.037930    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422691    6.197429   19.670629    ( 0.0000,  0.0000,  0.0000)
  58 H      7.579377    6.562343   18.578441    ( 0.0000,  0.0000,  0.0000)
  59 H      6.765585    6.661613   19.996933    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055126    9.045654   19.670008    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204850    8.904758   18.580703    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788339    8.485200   19.708240    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350238    9.379863   18.546108    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864243    5.947467   20.293507    ( 0.0000,  0.0000,  0.0000)
  65 H      4.855055    7.529651   20.273765    ( 0.0000,  0.0000,  0.0000)
  66 O      7.686766    2.515132   19.595099    ( 0.0000,  0.0000,  0.0000)
  67 O      4.115165    4.445184   19.582757    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330808    0.420017   19.559731    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154576    2.307341   20.427106    ( 0.0000,  0.0000,  0.0000)
  70 O      7.730494    6.614858   19.573942    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065749    8.973279   19.581394    ( 0.0000,  0.0000,  0.0000)
  72 O      1.476882    4.867515   19.540701    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363465    6.744175   20.634407    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855516    1.479773   14.197474    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147877    3.693290   14.185691    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446423    1.479369   14.204333    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724096    3.694106   14.181669    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997756    4.440410   16.332410    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696283    2.194120   16.329623    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413986    4.443797   16.249786    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139349    2.203246   16.296781    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440175    5.931319   14.191091    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722923    8.148478   14.189898    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005760    5.907669   14.210592    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290803    8.151257   14.182586    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292302    6.651457   16.280418    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998102    8.847946   16.296329    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713943    6.654162   16.310295    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005487    1.463105   14.185456    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293540    3.698469   14.179512    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878194    4.448368   16.281024    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294081    2.195718   16.308848    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870295    5.926015   14.189431    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152296    8.148082   14.179858    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428085    8.880808   16.276858    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146193    6.672586   16.299458    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856118    8.882539   16.264881    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176221    1.619913   19.694892    ( 0.0000,  0.0000,  0.0000)
 123 H     15.033253    2.723775   18.632850    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622611    2.521604   20.210257    ( 0.0000,  0.0000,  0.0000)
 125 H     10.122651    4.622501   19.906861    ( 0.0000,  0.0000,  0.0000)
 126 H     11.615036    4.532557   18.540112    ( 0.0000,  0.0000,  0.0000)
 127 H      8.624093    3.795317   20.001089    ( 0.0000,  0.0000,  0.0000)
 128 H     12.314957    1.602900   20.113758    ( 0.0000,  0.0000,  0.0000)
 129 H     12.016415    3.622117   19.894225    ( 0.0000,  0.0000,  0.0000)
 130 H      8.541779    5.500047   19.939671    ( 0.0000,  0.0000,  0.0000)
 131 H     15.098592    7.045919   18.552333    ( 0.0000,  0.0000,  0.0000)
 132 H     13.827596    6.712202   20.080248    ( 0.0000,  0.0000,  0.0000)
 133 H     10.756598    8.905529   19.660639    ( 0.0000,  0.0000,  0.0000)
 134 H     11.919051    8.888184   18.577961    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539898    8.199439   19.687004    ( 0.0000,  0.0000,  0.0000)
 136 H      9.069206    9.111481   18.527179    ( 0.0000,  0.0000,  0.0000)
 137 H     12.349853    5.795656   20.030706    ( 0.0000,  0.0000,  0.0000)
 138 H     12.352943    7.510386   20.095084    ( 0.0000,  0.0000,  0.0000)
 139 O     15.233507    2.709564   19.620157    ( 0.0000,  0.0000,  0.0000)
 140 O     11.564048    4.553770   19.550263    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036908    0.166343   19.542818    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640486    2.493205   20.449015    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216963    6.993958   19.564024    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768516    8.883233   19.581748    ( 0.0000,  0.0000,  0.0000)
 145 O      9.124941    4.650395   20.274165    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831674    6.642624   20.437960    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306916    2.929645   17.236391    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005674    2.928583   17.217640    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:24:45  -4.07   +inf  -544.358257    3             
iter:   2  15:25:35  -4.92  -3.38  -544.355867    3             
iter:   3  15:26:24  -5.64  -3.45  -544.352481    2             
iter:   4  15:27:14  -5.18  -3.68  -544.350606    2             
iter:   5  15:28:03  -5.83  -3.84  -544.350090    3             
iter:   6  15:28:52  -6.14  -3.98  -544.350009    2             
iter:   7  15:29:41  -6.22  -4.11  -544.350044    2             
iter:   8  15:30:31  -6.57  -4.27  -544.349951    2             
iter:   9  15:31:20  -6.96  -4.39  -544.349914    2             
iter:  10  15:32:09  -7.35  -4.49  -544.349857    2             
iter:  11  15:32:59  -7.03  -4.59  -544.349847    2             
iter:  12  15:33:48  -7.67  -4.74  -544.349837    2             

Converged after 12 iterations.

Dipole moment: (93.720406, -17.069934, 0.979140) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.523771
Potential:     +915.379492
External:        +0.000000
XC:            -256.576288
Entropy (-ST):   -1.013499
Local:          +21.877480
--------------------------
Free energy:   -544.856586
Extrapolated:  -544.349837

Fermi level: -1.90970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02811    0.38284
  0   593     -1.98208    0.33673
  0   594     -1.89558    0.23239
  0   595     -1.87307    0.20472

  1   592     -2.03762    0.39116
  1   593     -2.03117    0.38557
  1   594     -1.98992    0.34523
  1   595     -1.86200    0.19148


No gap

Forces in eV/Ang:
  0 Cu    0.00150   -0.00744    0.03452
  1 Cu   -0.00800    0.00234    0.05504
  2 Cu   -0.00037   -0.00608    0.03866
  3 Cu    0.00207    0.00284    0.03289
  4 Cu   -0.00551   -0.01672   -0.06838
  5 Cu   -0.00228    0.01669    0.05254
  6 Cu   -0.00544   -0.00884   -0.04889
  7 Cu   -0.02356   -0.01374   -0.06794
  8 Cu   -0.00497    0.00233    0.00416
  9 Cu    0.00183    0.00197   -0.00105
 10 Cu    0.00177    0.00139    0.00003
 11 Cu   -0.00057   -0.00253   -0.00029
 12 Cu    0.00114   -0.00395   -0.00051
 13 Cu    0.00426    0.00130   -0.00433
 14 Cu   -0.00161    0.00012   -0.00040
 15 Cu   -0.00723   -0.00287   -0.00036
 16 Cu    0.00012    0.00489    0.05008
 17 Cu    0.00965   -0.00044    0.04018
 18 Cu    0.00602    0.00013    0.03568
 19 Cu   -0.00979   -0.00063    0.04105
 20 Cu   -0.01465   -0.04192   -0.00893
 21 Cu   -0.00125    0.00885   -0.04620
 22 Cu   -0.01475    0.01831   -0.05666
 23 Cu   -0.00505   -0.00246   -0.00109
 24 Cu    0.00532    0.00192    0.00012
 25 Cu   -0.00140    0.00508   -0.00021
 26 Cu   -0.00043    0.00050    0.00054
 27 Cu    0.00096   -0.00262   -0.00376
 28 Cu    0.00011    0.00455   -0.00702
 29 Cu   -0.00100   -0.00220   -0.00143
 30 Cu    0.00210   -0.00325    0.05073
 31 Cu    0.00836    0.00036    0.04678
 32 Cu    0.00623    0.00004   -0.10082
 33 Cu    0.00695   -0.01768   -0.08779
 34 Cu    0.00480    0.00543    0.00873
 35 Cu   -0.00131   -0.00465    0.00109
 36 Cu   -0.00088   -0.00177   -0.00285
 37 Cu   -0.00390    0.00113   -0.00921
 38 Cu   -0.00349    0.00152    0.04155
 39 Cu    0.00218    0.00869    0.05631
 40 Cu   -0.00629   -0.00170   -0.07193
 41 Cu    0.00033   -0.01162   -0.05457
 42 Cu    0.00609    0.00655   -0.02758
 43 Cu   -0.00123   -0.00141    0.00045
 44 Cu   -0.00213   -0.00145   -0.00267
 45 Cu   -0.00251    0.00017   -0.00049
 46 Cu   -0.00096   -0.00015    0.00229
 47 Cu   -0.00072    0.00338    0.00177
 48 H     0.00971   -0.00507    0.00491
 49 H    -0.00907   -0.00355   -0.02660
 50 H    -0.00343   -0.00045   -0.01065
 51 H     0.04735   -0.00140    0.00522
 52 H     0.00071   -0.00372    0.03526
 53 H     0.03116    0.04391   -0.01229
 54 H     0.00013    0.00353   -0.09702
 55 H     0.01044   -0.00573   -0.00156
 56 H     0.00821    0.00495   -0.00630
 57 H     0.06070   -0.07233    0.01465
 58 H    -0.00659   -0.01205   -0.06958
 59 H    -0.03748   -0.00521    0.01608
 60 H    -0.02846   -0.00863   -0.00494
 61 H    -0.01401   -0.00177    0.02658
 62 H     0.00575    0.01058   -0.00707
 63 H    -0.00457   -0.00581    0.05898
 64 H    -0.02040   -0.02659   -0.01047
 65 H    -0.01896    0.01988   -0.01155
 66 O     0.03552   -0.05343    0.04436
 67 O    -0.08114    0.00677   -0.03989
 68 O     0.00511   -0.00700   -0.05746
 69 O    -0.01711   -0.00152    0.02149
 70 O     0.03743    0.07426    0.05007
 71 O     0.03958    0.00114   -0.02457
 72 O    -0.01010   -0.07187    0.11715
 73 O     0.04340   -0.00007    0.02266
 74 Cu    0.00303   -0.00532    0.03683
 75 Cu   -0.00839    0.00079    0.05328
 76 Cu   -0.00158   -0.00589    0.04094
 77 Cu    0.00091    0.00251    0.03089
 78 Cu   -0.02207   -0.01557   -0.06706
 79 Cu   -0.00130    0.01889    0.03916
 80 Cu   -0.00578   -0.01921   -0.06871
 81 Cu   -0.02539   -0.00956   -0.07386
 82 Cu   -0.00321    0.00222    0.00571
 83 Cu    0.00211   -0.00172   -0.00220
 84 Cu    0.00092    0.00013    0.00251
 85 Cu    0.00266   -0.00277    0.00294
 86 Cu    0.00133    0.00013   -0.00093
 87 Cu    0.00317    0.00190   -0.00240
 88 Cu    0.00172   -0.00075    0.00195
 89 Cu   -0.00270   -0.00366   -0.00694
 90 Cu   -0.00100    0.00359    0.05057
 91 Cu    0.00919    0.00061    0.03985
 92 Cu    0.00504    0.00174    0.03715
 93 Cu   -0.00937   -0.00111    0.04464
 94 Cu   -0.01209   -0.03988   -0.00664
 95 Cu    0.00064    0.01445   -0.05852
 96 Cu   -0.01721    0.01858   -0.07240
 97 Cu   -0.00111    0.00153    0.00018
 98 Cu    0.00227    0.00088    0.00368
 99 Cu   -0.00173    0.00268    0.00197
100 Cu   -0.00090   -0.00083    0.00422
101 Cu   -0.00014    0.00020    0.00271
102 Cu    0.00089   -0.00074   -0.00163
103 Cu    0.00092   -0.00004   -0.00001
104 Cu   -0.00009   -0.00205    0.05095
105 Cu    0.00736    0.00081    0.04388
106 Cu    0.01055   -0.00180   -0.08872
107 Cu    0.00008   -0.00775   -0.08171
108 Cu    0.00166    0.00411    0.00622
109 Cu   -0.00231   -0.00077    0.00452
110 Cu   -0.00201    0.00144   -0.00273
111 Cu    0.00361   -0.00057   -0.00396
112 Cu   -0.00303    0.00213    0.04064
113 Cu    0.00082    0.00611    0.05569
114 Cu   -0.00757   -0.01266   -0.06750
115 Cu    0.00166   -0.00887   -0.06454
116 Cu    0.00191    0.00389   -0.02300
117 Cu    0.00114    0.00134   -0.00107
118 Cu   -0.00100   -0.00034   -0.00612
119 Cu    0.00304   -0.00050    0.00031
120 Cu    0.00100   -0.00235   -0.00030
121 Cu    0.00062    0.00497   -0.00494
122 H    -0.02372    0.03411   -0.01001
123 H    -0.00403    0.00713   -0.00619
124 H    -0.00706    0.00314    0.00634
125 H    -0.03318   -0.00378    0.00459
126 H     0.00294    0.01007    0.05762
127 H    -0.00150   -0.01044   -0.00979
128 H     0.00873    0.02253    0.01106
129 H     0.00732    0.00187    0.00714
130 H     0.00007   -0.01253    0.00230
131 H     0.01090   -0.00198    0.10182
132 H    -0.00619   -0.00561    0.00320
133 H    -0.08913    0.00160   -0.00251
134 H    -0.02265   -0.00168    0.07680
135 H    -0.03437   -0.04366    0.00746
136 H    -0.00651   -0.00082    0.03325
137 H    -0.00582   -0.00697   -0.00780
138 H    -0.02908    0.03090   -0.01512
139 O    -0.00883    0.00795    0.00898
140 O    -0.01660    0.02278   -0.07898
141 O     0.00016    0.05883   -0.04443
142 O    -0.00105   -0.02169   -0.01897
143 O    -0.09476    0.10230   -0.12506
144 O     0.12609    0.01063   -0.08383
145 O    -0.04017    0.04345    0.00177
146 O     0.05242   -0.03324    0.02602
147 H     0.00063    0.00180   -0.00482
148 H    -0.00068    0.00106   -0.00310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146076    1.477404   14.201368    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442755    3.691546   14.182494    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738688    1.479228   14.205195    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012971    3.695551   14.190648    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285082    4.444661   16.350911    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990230    2.199889   16.337885    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699829    4.443401   16.272377    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431402    2.199755   16.294779    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727822    5.928422   14.194931    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011262    8.146166   14.191116    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291946    5.906966   14.211379    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578253    8.152625   14.179280    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578390    6.656849   16.268940    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284714    8.854658   16.288981    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001234    6.652702   16.314009    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294459    1.466677   14.185338    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580693    3.702456   14.186881    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168298    4.444876   16.259590    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582928    2.201555   16.309569    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158993    5.928093   14.184510    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441395    8.146000   14.183394    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718464    8.880513   16.276090    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432854    6.665595   16.306640    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145510    8.878145   16.274233    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349124    1.851811   19.724940    ( 0.0000,  0.0000,  0.0000)
  49 H      7.587928    2.607444   18.591839    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141086    2.347796   20.111572    ( 0.0000,  0.0000,  0.0000)
  51 H      3.099120    4.543566   19.677203    ( 0.0000,  0.0000,  0.0000)
  52 H      4.261402    4.508657   18.581728    ( 0.0000,  0.0000,  0.0000)
  53 H      0.895549    4.034454   19.666752    ( 0.0000,  0.0000,  0.0000)
  54 H      1.526198    4.932895   18.529820    ( 0.0000,  0.0000,  0.0000)
  55 H      4.712286    1.434929   20.043795    ( 0.0000,  0.0000,  0.0000)
  56 H      4.660050    3.186202   20.037382    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422800    6.194474   19.671326    ( 0.0000,  0.0000,  0.0000)
  58 H      7.577238    6.573494   18.577151    ( 0.0000,  0.0000,  0.0000)
  59 H      6.764844    6.667642   19.998096    ( 0.0000,  0.0000,  0.0000)
  60 H      3.055705    9.045605   19.669512    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205389    8.905527   18.581116    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790350    8.483588   19.708151    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352787    9.377432   18.546966    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864908    5.947560   20.293082    ( 0.0000,  0.0000,  0.0000)
  65 H      4.852830    7.530084   20.274021    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688323    2.515726   19.596177    ( 0.0000,  0.0000,  0.0000)
  67 O      4.115833    4.445151   19.581932    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332181    0.418474   19.559455    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154652    2.309197   20.428681    ( 0.0000,  0.0000,  0.0000)
  70 O      7.730512    6.624274   19.573727    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067041    8.974911   19.581357    ( 0.0000,  0.0000,  0.0000)
  72 O      1.478352    4.865545   19.542102    ( 0.0000,  0.0000,  0.0000)
  73 O      5.362653    6.745240   20.635260    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855079    1.480005   14.198012    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147871    3.693153   14.184978    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446890    1.479266   14.204474    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724386    3.693741   14.181702    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997812    4.440553   16.333211    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696159    2.194000   16.330397    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413865    4.443447   16.249639    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139662    2.202536   16.296502    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439981    5.931435   14.190751    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723191    8.148473   14.190248    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005540    5.907575   14.210839    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290781    8.151182   14.183197    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292298    6.651503   16.280629    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998187    8.847682   16.297032    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713628    6.653842   16.310879    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005722    1.463189   14.186100    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293384    3.698456   14.180059    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878305    4.448140   16.281062    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294713    2.195907   16.309219    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870237    5.926004   14.189444    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152151    8.148090   14.179026    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428390    8.880480   16.276341    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146105    6.672460   16.299479    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856382    8.882676   16.263948    ( 0.0000,  0.0000,  0.0000)
 122 H      8.177485    1.620567   19.692975    ( 0.0000,  0.0000,  0.0000)
 123 H     15.034319    2.721378   18.633891    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623165    2.520783   20.210352    ( 0.0000,  0.0000,  0.0000)
 125 H     10.129091    4.620106   19.902467    ( 0.0000,  0.0000,  0.0000)
 126 H     11.618982    4.528928   18.538814    ( 0.0000,  0.0000,  0.0000)
 127 H      8.628356    3.795337   19.997919    ( 0.0000,  0.0000,  0.0000)
 128 H     12.314691    1.602880   20.114148    ( 0.0000,  0.0000,  0.0000)
 129 H     12.018232    3.618036   19.894357    ( 0.0000,  0.0000,  0.0000)
 130 H      8.551087    5.496884   19.938384    ( 0.0000,  0.0000,  0.0000)
 131 H     15.099427    7.044281   18.553509    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826890    6.712010   20.079443    ( 0.0000,  0.0000,  0.0000)
 133 H     10.752754    8.905703   19.660373    ( 0.0000,  0.0000,  0.0000)
 134 H     11.914592    8.889200   18.578395    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534450    8.201696   19.684839    ( 0.0000,  0.0000,  0.0000)
 136 H      9.065088    9.114201   18.525049    ( 0.0000,  0.0000,  0.0000)
 137 H     12.350075    5.796162   20.029576    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351060    7.511009   20.093729    ( 0.0000,  0.0000,  0.0000)
 139 O     15.233982    2.706828   19.621620    ( 0.0000,  0.0000,  0.0000)
 140 O     11.563953    4.550042   19.547384    ( 0.0000,  0.0000,  0.0000)
 141 O      9.035439    0.169410   19.539686    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640941    2.492686   20.448454    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215923    6.993436   19.562761    ( 0.0000,  0.0000,  0.0000)
 144 O     11.767151    8.884015   19.581383    ( 0.0000,  0.0000,  0.0000)
 145 O      9.130529    4.649594   20.272136    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831538    6.642414   20.437735    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307105    2.929861   17.236067    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005597    2.928387   17.217439    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:35:13  -4.31   +inf  -544.354619    3             
iter:   2  15:36:02  -5.41  -3.59  -544.353213    3             
iter:   3  15:36:51  -5.90  -3.68  -544.352827    2             
iter:   4  15:37:41  -5.39  -3.75  -544.351743    3             
iter:   5  15:38:30  -6.01  -3.93  -544.351257    3             
iter:   6  15:39:19  -6.39  -4.14  -544.351202    2             
iter:   7  15:40:09  -6.43  -4.23  -544.351281    2             
iter:   8  15:40:58  -6.95  -4.44  -544.351288    2             
iter:   9  15:41:48  -6.79  -4.57  -544.351168    2             
iter:  10  15:42:37  -7.59  -4.78  -544.351158    2             

Converged after 10 iterations.

Dipole moment: (93.739514, -17.406992, 0.980791) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.916620
Potential:     +915.703372
External:        +0.000000
XC:            -256.491482
Entropy (-ST):   -1.013484
Local:          +21.860314
--------------------------
Free energy:   -544.857900
Extrapolated:  -544.351158

Fermi level: -1.90891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02736    0.38288
  0   593     -1.98122    0.33665
  0   594     -1.89479    0.23238
  0   595     -1.87232    0.20477

  1   592     -2.03671    0.39106
  1   593     -2.03034    0.38553
  1   594     -1.98901    0.34509
  1   595     -1.86127    0.19155


No gap

Forces in eV/Ang:
  0 Cu    0.00195   -0.00718    0.03475
  1 Cu   -0.00753    0.00224    0.05495
  2 Cu   -0.00011   -0.00583    0.03947
  3 Cu    0.00241    0.00268    0.03340
  4 Cu   -0.00605   -0.01754   -0.06790
  5 Cu   -0.00255    0.01753    0.05484
  6 Cu   -0.00608   -0.00934   -0.04919
  7 Cu   -0.02312   -0.01317   -0.06661
  8 Cu   -0.00060    0.00136   -0.00053
  9 Cu    0.00116    0.00028   -0.00023
 10 Cu   -0.00160   -0.00048    0.00037
 11 Cu   -0.00045    0.00011    0.00096
 12 Cu    0.00013   -0.00122   -0.00251
 13 Cu    0.00100   -0.00068   -0.00429
 14 Cu   -0.00064    0.00037   -0.00330
 15 Cu   -0.00202   -0.00124   -0.00138
 16 Cu    0.00036    0.00459    0.04958
 17 Cu    0.00949   -0.00034    0.03951
 18 Cu    0.00652   -0.00015    0.03592
 19 Cu   -0.00933   -0.00049    0.04084
 20 Cu   -0.01515   -0.04186   -0.00901
 21 Cu   -0.00144    0.00890   -0.04555
 22 Cu   -0.01528    0.01841   -0.05657
 23 Cu   -0.00151    0.00031    0.00171
 24 Cu    0.00229    0.00001    0.00276
 25 Cu   -0.00155    0.00464    0.00187
 26 Cu   -0.00052   -0.00065    0.00176
 27 Cu    0.00219   -0.00158   -0.00207
 28 Cu   -0.00057    0.00380   -0.00614
 29 Cu   -0.00105    0.00135   -0.00336
 30 Cu    0.00234   -0.00298    0.05030
 31 Cu    0.00816    0.00018    0.04614
 32 Cu    0.00542    0.00031   -0.10015
 33 Cu    0.00634   -0.01815   -0.08563
 34 Cu    0.00096    0.00118    0.00449
 35 Cu    0.00019   -0.00032    0.00245
 36 Cu   -0.00172    0.00074    0.00134
 37 Cu   -0.00142   -0.00156   -0.00231
 38 Cu   -0.00334    0.00122    0.04246
 39 Cu    0.00256    0.00892    0.05696
 40 Cu   -0.00728   -0.00176   -0.07007
 41 Cu    0.00066   -0.01153   -0.05372
 42 Cu    0.00525    0.00636   -0.02708
 43 Cu   -0.00112    0.00000    0.00024
 44 Cu   -0.00053   -0.00037    0.00147
 45 Cu   -0.00118    0.00014    0.00045
 46 Cu   -0.00074    0.00161    0.00169
 47 Cu   -0.00123   -0.00048    0.00019
 48 H     0.00129    0.00392    0.00187
 49 H    -0.01003   -0.00173    0.00155
 50 H    -0.00588    0.00136   -0.00139
 51 H     0.00436    0.00156    0.00523
 52 H     0.00173    0.00017    0.00578
 53 H     0.00210    0.00064    0.00130
 54 H    -0.00096   -0.00050   -0.00390
 55 H     0.00273   -0.00383   -0.00084
 56 H     0.00076    0.00583   -0.00411
 57 H     0.00805   -0.00847    0.00209
 58 H    -0.00252    0.00099   -0.01832
 59 H    -0.00716   -0.00279    0.00072
 60 H    -0.00696   -0.00593   -0.00054
 61 H    -0.00492   -0.00115    0.01005
 62 H     0.00156    0.00218   -0.00494
 63 H    -0.00254   -0.00368    0.01915
 64 H    -0.00565   -0.01035   -0.00466
 65 H    -0.01055    0.01138   -0.00555
 66 O     0.00772   -0.02450    0.00388
 67 O    -0.01863    0.00392   -0.00693
 68 O     0.00094    0.00563   -0.01145
 69 O     0.00329   -0.00414    0.00245
 70 O    -0.00299   -0.00731    0.01574
 71 O     0.00941   -0.00208   -0.00948
 72 O    -0.00171    0.00431   -0.00622
 73 O     0.02101   -0.00770    0.00201
 74 Cu    0.00266   -0.00493    0.03666
 75 Cu   -0.00863    0.00084    0.05356
 76 Cu   -0.00204   -0.00556    0.04011
 77 Cu    0.00045    0.00249    0.03018
 78 Cu   -0.02108   -0.01623   -0.06794
 79 Cu   -0.00156    0.02039    0.03896
 80 Cu   -0.00464   -0.01975   -0.06751
 81 Cu   -0.02401   -0.00950   -0.07252
 82 Cu    0.00024    0.00112    0.00114
 83 Cu    0.00230   -0.00009    0.00438
 84 Cu   -0.00127    0.00052    0.00112
 85 Cu    0.00129    0.00052    0.00442
 86 Cu   -0.00228    0.00011   -0.00223
 87 Cu    0.00216    0.00287   -0.00220
 88 Cu    0.00146   -0.00016   -0.00153
 89 Cu   -0.00254    0.00168   -0.00219
 90 Cu   -0.00121    0.00330    0.05116
 91 Cu    0.00920    0.00077    0.04069
 92 Cu    0.00478    0.00151    0.03700
 93 Cu   -0.00963   -0.00106    0.04478
 94 Cu   -0.01117   -0.03958   -0.00464
 95 Cu    0.00159    0.01412   -0.05781
 96 Cu   -0.01727    0.01820   -0.07033
 97 Cu    0.00042    0.00004    0.00461
 98 Cu    0.00226   -0.00050    0.00190
 99 Cu   -0.00099    0.00252    0.00238
100 Cu   -0.00014   -0.00126    0.00135
101 Cu   -0.00020    0.00030   -0.00189
102 Cu    0.00112    0.00011    0.00013
103 Cu    0.00135   -0.00121   -0.00012
104 Cu   -0.00014   -0.00186    0.05165
105 Cu    0.00745    0.00066    0.04475
106 Cu    0.01067   -0.00193   -0.08606
107 Cu   -0.00085   -0.00846   -0.08304
108 Cu    0.00114    0.00258    0.00318
109 Cu   -0.00091    0.00068    0.00158
110 Cu    0.00089   -0.00050   -0.00390
111 Cu   -0.00126   -0.00267   -0.00108
112 Cu   -0.00344    0.00187    0.03984
113 Cu    0.00036    0.00614    0.05522
114 Cu   -0.00888   -0.01299   -0.06889
115 Cu    0.00327   -0.00848   -0.06536
116 Cu    0.00141    0.00428   -0.02449
117 Cu    0.00000    0.00044    0.00188
118 Cu    0.00016   -0.00088   -0.00033
119 Cu    0.00148   -0.00026    0.00320
120 Cu    0.00249   -0.00242   -0.00024
121 Cu   -0.00080    0.00227   -0.00339
122 H    -0.01034    0.01497   -0.00278
123 H     0.00093    0.00045    0.00647
124 H     0.00372   -0.00042    0.00378
125 H    -0.01071   -0.00084   -0.00218
126 H     0.00767    0.00354    0.00644
127 H    -0.00708   -0.01130   -0.00980
128 H     0.00205    0.00171    0.00213
129 H     0.00306    0.00721    0.00111
130 H    -0.00146   -0.00383   -0.00027
131 H     0.00060    0.00060    0.01733
132 H     0.00400   -0.00161   -0.00257
133 H    -0.02507    0.00083   -0.00359
134 H    -0.01224   -0.00165    0.03264
135 H     0.00066    0.01697   -0.00470
136 H    -0.00385    0.00447   -0.00489
137 H    -0.00224   -0.00440   -0.00423
138 H    -0.00888    0.00407   -0.00328
139 O    -0.00210   -0.00398   -0.00616
140 O     0.00248    0.01145   -0.00562
141 O    -0.00732   -0.02465    0.01321
142 O    -0.00426    0.00772    0.00006
143 O    -0.00605    0.01383   -0.00926
144 O     0.03163   -0.00077   -0.02854
145 O    -0.01175    0.03287    0.01641
146 O     0.00262   -0.00069    0.01047
147 H     0.00142    0.00051    0.00014
148 H     0.00087    0.00118   -0.00019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146177    1.477685   14.201121    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442746    3.691777   14.182409    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738541    1.479339   14.205085    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013015    3.695807   14.190871    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285291    4.444731   16.351000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990620    2.199877   16.337204    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699944    4.443620   16.271698    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431636    2.199978   16.294265    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727684    5.928815   14.195021    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011294    8.146226   14.191316    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291663    5.907447   14.211592    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578133    8.152710   14.179349    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578387    6.656798   16.268823    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284546    8.854900   16.288425    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001071    6.653046   16.313708    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294391    1.466675   14.185394    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580632    3.702776   14.187261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167878    4.445146   16.259368    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583181    2.201473   16.309408    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158643    5.928410   14.184343    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441298    8.146349   14.183499    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718450    8.880723   16.275750    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432459    6.666033   16.306214    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145154    8.878065   16.273971    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348727    1.854592   19.725240    ( 0.0000,  0.0000,  0.0000)
  49 H      7.586823    2.603510   18.591754    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140268    2.346196   20.111559    ( 0.0000,  0.0000,  0.0000)
  51 H      3.098069    4.544250   19.677181    ( 0.0000,  0.0000,  0.0000)
  52 H      4.261618    4.509656   18.581725    ( 0.0000,  0.0000,  0.0000)
  53 H      0.894808    4.036273   19.667741    ( 0.0000,  0.0000,  0.0000)
  54 H      1.524848    4.934404   18.529419    ( 0.0000,  0.0000,  0.0000)
  55 H      4.711308    1.433402   20.043673    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659664    3.185196   20.037311    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423232    6.195802   19.671233    ( 0.0000,  0.0000,  0.0000)
  58 H      7.576615    6.565644   18.576010    ( 0.0000,  0.0000,  0.0000)
  59 H      6.764130    6.662761   19.997475    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054901    9.044949   19.669834    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204289    8.904747   18.581141    ( 0.0000,  0.0000,  0.0000)
  62 H      0.789017    8.485027   19.707592    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350860    9.378751   18.547631    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864451    5.946910   20.293516    ( 0.0000,  0.0000,  0.0000)
  65 H      4.854474    7.529881   20.273608    ( 0.0000,  0.0000,  0.0000)
  66 O      7.687555    2.512665   19.596241    ( 0.0000,  0.0000,  0.0000)
  67 O      4.114838    4.445341   19.582135    ( 0.0000,  0.0000,  0.0000)
  68 O      1.331369    0.419746   19.559596    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154009    2.307726   20.428458    ( 0.0000,  0.0000,  0.0000)
  70 O      7.729447    6.617736   19.573001    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066231    8.973754   19.581384    ( 0.0000,  0.0000,  0.0000)
  72 O      1.477574    4.866681   19.541969    ( 0.0000,  0.0000,  0.0000)
  73 O      5.364015    6.744416   20.634405    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855245    1.480184   14.197846    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147807    3.693401   14.185605    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446658    1.479464   14.204408    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724281    3.694044   14.182099    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997432    4.440447   16.333151    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696634    2.194341   16.329953    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414032    4.443716   16.249239    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139647    2.203258   16.296493    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439711    5.931586   14.191188    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723182    8.148494   14.190167    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005204    5.907845   14.211046    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290613    8.151200   14.182988    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291890    6.651524   16.280291    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998280    8.847752   16.296729    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713562    6.653776   16.310830    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005772    1.463438   14.186172    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293163    3.698715   14.180118    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878462    4.448410   16.280751    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294641    2.195653   16.309260    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869910    5.926207   14.189587    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151996    8.148207   14.179258    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428365    8.880615   16.276640    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146023    6.672420   16.299430    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856109    8.882925   16.264122    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176962    1.618521   19.694598    ( 0.0000,  0.0000,  0.0000)
 123 H     15.033573    2.723849   18.634523    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622796    2.521693   20.211552    ( 0.0000,  0.0000,  0.0000)
 125 H     10.122982    4.621253   19.904087    ( 0.0000,  0.0000,  0.0000)
 126 H     11.619188    4.531785   18.539440    ( 0.0000,  0.0000,  0.0000)
 127 H      8.626303    3.793913   19.997784    ( 0.0000,  0.0000,  0.0000)
 128 H     12.315626    1.603420   20.113912    ( 0.0000,  0.0000,  0.0000)
 129 H     12.017314    3.621992   19.893750    ( 0.0000,  0.0000,  0.0000)
 130 H      8.544492    5.497267   19.937152    ( 0.0000,  0.0000,  0.0000)
 131 H     15.099004    7.045108   18.554085    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826875    6.711848   20.079981    ( 0.0000,  0.0000,  0.0000)
 133 H     10.753809    8.905433   19.660240    ( 0.0000,  0.0000,  0.0000)
 134 H     11.915251    8.888473   18.578763    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536042    8.198805   19.686009    ( 0.0000,  0.0000,  0.0000)
 136 H      9.065890    9.111415   18.526576    ( 0.0000,  0.0000,  0.0000)
 137 H     12.349526    5.795429   20.029372    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351563    7.510380   20.094496    ( 0.0000,  0.0000,  0.0000)
 139 O     15.233692    2.709432   19.622015    ( 0.0000,  0.0000,  0.0000)
 140 O     11.564569    4.553767   19.547520    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036065    0.166254   19.541073    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640477    2.493226   20.448633    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216001    6.994882   19.563047    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768334    8.883640   19.581037    ( 0.0000,  0.0000,  0.0000)
 145 O      9.125391    4.649129   20.273202    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831884    6.643123   20.438196    ( 0.0000,  0.0000,  0.0000)
 147 H      6.307944    2.929289   17.236510    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005991    2.928037   17.217774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:02  -4.70   +inf  -544.352794    2             
iter:   2  15:44:51  -5.93  -3.83  -544.352287    2             
iter:   3  15:45:41  -6.23  -3.91  -544.351952    2             
iter:   4  15:46:30  -5.66  -3.95  -544.351758    2             
iter:   5  15:47:20  -6.41  -4.12  -544.351562    2             
iter:   6  15:48:09  -6.48  -4.30  -544.351503    2             
iter:   7  15:48:58  -6.46  -4.44  -544.351550    2             
iter:   8  15:49:48  -7.36  -4.59  -544.351507    2             
iter:   9  15:50:37  -6.97  -4.74  -544.351461    2             
iter:  10  15:51:26  -8.24  -4.94  -544.351459    2             

Converged after 10 iterations.

Dipole moment: (93.763532, -17.158178, 0.982737) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.807269
Potential:     +915.617271
External:        +0.000000
XC:            -256.531677
Entropy (-ST):   -1.013498
Local:          +21.876965
--------------------------
Free energy:   -544.858208
Extrapolated:  -544.351459

Fermi level: -1.90852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02681    0.38273
  0   593     -1.98092    0.33675
  0   594     -1.89439    0.23237
  0   595     -1.87198    0.20483

  1   592     -2.03631    0.39105
  1   593     -2.02998    0.38555
  1   594     -1.98864    0.34512
  1   595     -1.86085    0.19151


No gap

Forces in eV/Ang:
  0 Cu    0.00145   -0.00709    0.03355
  1 Cu   -0.00814    0.00233    0.05354
  2 Cu   -0.00012   -0.00572    0.03791
  3 Cu    0.00222    0.00281    0.03196
  4 Cu   -0.00577   -0.01680   -0.06809
  5 Cu   -0.00242    0.01729    0.05351
  6 Cu   -0.00623   -0.00910   -0.04762
  7 Cu   -0.02340   -0.01318   -0.06627
  8 Cu   -0.00308    0.00111    0.00130
  9 Cu   -0.00008    0.00119   -0.00132
 10 Cu    0.00004    0.00025   -0.00184
 11 Cu    0.00017   -0.00084   -0.00218
 12 Cu    0.00094   -0.00168   -0.00065
 13 Cu    0.00353    0.00215   -0.00154
 14 Cu   -0.00046    0.00116    0.00152
 15 Cu   -0.00521   -0.00103   -0.00189
 16 Cu   -0.00016    0.00446    0.04833
 17 Cu    0.00938   -0.00035    0.03852
 18 Cu    0.00602   -0.00029    0.03474
 19 Cu   -0.00990   -0.00056    0.03989
 20 Cu   -0.01546   -0.04165   -0.00886
 21 Cu   -0.00225    0.00872   -0.04493
 22 Cu   -0.01544    0.01819   -0.05541
 23 Cu   -0.00299   -0.00140   -0.00153
 24 Cu    0.00183    0.00109   -0.00138
 25 Cu   -0.00039    0.00187   -0.00034
 26 Cu    0.00093    0.00092    0.00023
 27 Cu    0.00160    0.00094    0.00040
 28 Cu    0.00250    0.00091   -0.00162
 29 Cu    0.00228   -0.00135   -0.00064
 30 Cu    0.00189   -0.00301    0.04924
 31 Cu    0.00813    0.00029    0.04497
 32 Cu    0.00548    0.00048   -0.09950
 33 Cu    0.00648   -0.01753   -0.08634
 34 Cu    0.00294    0.00314    0.00270
 35 Cu   -0.00073   -0.00271   -0.00054
 36 Cu   -0.00002   -0.00089   -0.00278
 37 Cu   -0.00302    0.00098   -0.00456
 38 Cu   -0.00317    0.00112    0.04077
 39 Cu    0.00238    0.00886    0.05576
 40 Cu   -0.00648   -0.00150   -0.07115
 41 Cu    0.00023   -0.01133   -0.05366
 42 Cu    0.00557    0.00668   -0.02718
 43 Cu    0.00059   -0.00165   -0.00010
 44 Cu   -0.00115   -0.00156   -0.00197
 45 Cu   -0.00091   -0.00029    0.00005
 46 Cu    0.00040   -0.00145    0.00055
 47 Cu    0.00013    0.00131   -0.00167
 48 H     0.00108    0.00401    0.00221
 49 H    -0.00515   -0.00760    0.00325
 50 H    -0.00102   -0.00317   -0.00600
 51 H     0.00270    0.00047   -0.00020
 52 H    -0.00684   -0.00038    0.02039
 53 H    -0.00774   -0.00882    0.00057
 54 H    -0.00521   -0.00279    0.00568
 55 H     0.00081   -0.00432   -0.00210
 56 H    -0.00039   -0.00433   -0.00077
 57 H     0.00371    0.00223    0.00307
 58 H    -0.00026   -0.00819   -0.00991
 59 H    -0.02006   -0.00349    0.00313
 60 H    -0.00870   -0.00655   -0.00117
 61 H    -0.00627   -0.00299    0.00682
 62 H    -0.00113    0.00336    0.00063
 63 H    -0.00161    0.00411    0.00129
 64 H    -0.00387   -0.00215   -0.00016
 65 H    -0.00592    0.00463   -0.00499
 66 O     0.00866    0.00194    0.00147
 67 O    -0.01468   -0.00130   -0.01872
 68 O     0.00788   -0.00723    0.00054
 69 O    -0.00709    0.00983    0.00521
 70 O     0.02222    0.06099   -0.00429
 71 O     0.01201   -0.00045   -0.00609
 72 O     0.02426    0.01154   -0.00812
 73 O     0.00192   -0.00921    0.00640
 74 Cu    0.00306   -0.00493    0.03566
 75 Cu   -0.00841    0.00071    0.05209
 76 Cu   -0.00175   -0.00557    0.03933
 77 Cu    0.00086    0.00250    0.02919
 78 Cu   -0.02135   -0.01534   -0.06645
 79 Cu   -0.00128    0.02003    0.03897
 80 Cu   -0.00542   -0.01948   -0.06687
 81 Cu   -0.02419   -0.00918   -0.07212
 82 Cu   -0.00195    0.00080    0.00211
 83 Cu    0.00187   -0.00115   -0.00320
 84 Cu    0.00101   -0.00066    0.00166
 85 Cu    0.00178   -0.00150   -0.00081
 86 Cu    0.00106   -0.00014   -0.00199
 87 Cu    0.00051    0.00073   -0.00163
 88 Cu   -0.00003   -0.00036    0.00481
 89 Cu   -0.00263   -0.00311   -0.00172
 90 Cu   -0.00093    0.00323    0.04946
 91 Cu    0.00941    0.00083    0.03904
 92 Cu    0.00501    0.00135    0.03584
 93 Cu   -0.00932   -0.00096    0.04360
 94 Cu   -0.01161   -0.03972   -0.00540
 95 Cu    0.00065    0.01412   -0.05654
 96 Cu   -0.01752    0.01824   -0.07059
 97 Cu    0.00049    0.00098   -0.00093
 98 Cu    0.00071    0.00131    0.00253
 99 Cu   -0.00029    0.00107   -0.00034
100 Cu    0.00042    0.00051    0.00121
101 Cu    0.00046   -0.00056   -0.00020
102 Cu   -0.00070   -0.00019   -0.00321
103 Cu    0.00059    0.00111   -0.00072
104 Cu    0.00010   -0.00181    0.05002
105 Cu    0.00764    0.00064    0.04290
106 Cu    0.01066   -0.00178   -0.08656
107 Cu   -0.00038   -0.00760   -0.08130
108 Cu    0.00060    0.00196    0.00195
109 Cu   -0.00003   -0.00065    0.00164
110 Cu   -0.00293    0.00152   -0.00010
111 Cu    0.00058    0.00004   -0.00404
112 Cu   -0.00318    0.00174    0.03885
113 Cu    0.00072    0.00620    0.05443
114 Cu   -0.00825   -0.01277   -0.06811
115 Cu    0.00271   -0.00873   -0.06429
116 Cu    0.00186    0.00399   -0.02265
117 Cu    0.00139    0.00063   -0.00104
118 Cu    0.00062   -0.00060   -0.00198
119 Cu    0.00036   -0.00066   -0.00182
120 Cu   -0.00022   -0.00071    0.00101
121 Cu   -0.00063    0.00044   -0.00173
122 H    -0.00553   -0.00033   -0.00352
123 H    -0.00260    0.00489    0.00167
124 H     0.00293    0.00330    0.00370
125 H    -0.03387    0.00351    0.00768
126 H     0.00365    0.01119   -0.00973
127 H    -0.01934   -0.01932   -0.00819
128 H    -0.00341   -0.00453   -0.00189
129 H     0.00183    0.01026    0.00217
130 H    -0.01377    0.00015    0.00233
131 H    -0.00256    0.00486    0.01061
132 H     0.00538    0.00497   -0.00246
133 H    -0.01098    0.00062   -0.00122
134 H    -0.00126   -0.00207    0.00940
135 H    -0.00329   -0.00077   -0.00194
136 H    -0.00245    0.00012   -0.00729
137 H     0.00925    0.01785    0.00873
138 H    -0.01338    0.02634   -0.01155
139 O    -0.00634   -0.00532   -0.00113
140 O    -0.01769    0.00819    0.00910
141 O    -0.02153   -0.00371    0.00959
142 O    -0.00349    0.01424   -0.00434
143 O    -0.00338    0.00277   -0.01180
144 O     0.01228    0.00894   -0.00763
145 O    -0.00273    0.03355   -0.00220
146 O    -0.00138   -0.06531    0.00742
147 H     0.00002    0.00206   -0.00246
148 H    -0.00013    0.00180   -0.00072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146232    1.478947   14.200565    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442448    3.693088   14.181964    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738163    1.480015   14.204403    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012999    3.696846   14.191385    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286048    4.444810   16.351774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992715    2.199949   16.334552    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700217    4.444602   16.269388    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432278    2.200755   16.292192    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726574    5.930413   14.195060    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011275    8.146728   14.191700    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290226    5.909403   14.212087    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577612    8.153376   14.179416    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578117    6.656617   16.268292    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284033    8.855642   16.286048    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000216    6.654139   16.312835    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294414    1.467060   14.185537    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580082    3.703741   14.188417    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166287    4.445992   16.258194    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584099    2.201044   16.308440    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157164    5.929658   14.183729    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440686    8.147709   14.183516    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718206    8.881495   16.274571    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430716    6.667534   16.304665    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143794    8.877989   16.272959    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348025    1.863999   19.727116    ( 0.0000,  0.0000,  0.0000)
  49 H      7.579749    2.588343   18.591489    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137053    2.340351   20.112047    ( 0.0000,  0.0000,  0.0000)
  51 H      3.093949    4.546891   19.677198    ( 0.0000,  0.0000,  0.0000)
  52 H      4.261004    4.513613   18.583167    ( 0.0000,  0.0000,  0.0000)
  53 H      0.891645    4.041598   19.671644    ( 0.0000,  0.0000,  0.0000)
  54 H      1.519472    4.939363   18.527415    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707779    1.427553   20.043016    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657856    3.181122   20.036944    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425144    6.200693   19.670920    ( 0.0000,  0.0000,  0.0000)
  58 H      7.573617    6.538661   18.570467    ( 0.0000,  0.0000,  0.0000)
  59 H      6.759702    6.646503   19.994520    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052006    9.041629   19.671079    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199799    8.901593   18.581174    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784116    8.489563   19.705648    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344122    9.383522   18.548981    ( 0.0000,  0.0000,  0.0000)
  64 H      4.862568    5.944284   20.294973    ( 0.0000,  0.0000,  0.0000)
  65 H      4.860718    7.528734   20.271999    ( 0.0000,  0.0000,  0.0000)
  66 O      7.684757    2.502479   19.597863    ( 0.0000,  0.0000,  0.0000)
  67 O      4.109645    4.445959   19.581722    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329698    0.424023   19.560899    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150781    2.303416   20.428464    ( 0.0000,  0.0000,  0.0000)
  70 O      7.726562    6.601789   19.569472    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063868    8.969537   19.581307    ( 0.0000,  0.0000,  0.0000)
  72 O      1.477168    4.871836   19.542083    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367959    6.740663   20.631726    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855661    1.481012   14.197555    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147521    3.694399   14.187261    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446040    1.480280   14.204345    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723853    3.695087   14.183285    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996095    4.439913   16.333305    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.698717    2.195503   16.328155    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414814    4.444758   16.248414    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139895    2.205427   16.296182    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438491    5.932459   14.192322    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722880    8.148867   14.190027    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003642    5.908889   14.211779    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289818    8.151525   14.182232    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290081    6.651488   16.279556    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998425    8.847885   16.295469    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713001    6.653714   16.311054    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005940    1.464607   14.186488    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292129    3.699639   14.180573    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878797    4.449703   16.279824    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294863    2.194728   16.309156    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868604    5.927305   14.189605    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151361    8.148809   14.179857    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428251    8.881139   16.277386    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145420    6.672454   16.299501    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855111    8.883852   16.264438    ( 0.0000,  0.0000,  0.0000)
 122 H      8.175009    1.610094   19.699947    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030464    2.732143   18.636761    ( 0.0000,  0.0000,  0.0000)
 124 H     13.621271    2.525370   20.217306    ( 0.0000,  0.0000,  0.0000)
 125 H     10.098957    4.626248   19.909001    ( 0.0000,  0.0000,  0.0000)
 126 H     11.621593    4.543130   18.541311    ( 0.0000,  0.0000,  0.0000)
 127 H      8.617684    3.788643   19.995710    ( 0.0000,  0.0000,  0.0000)
 128 H     12.318902    1.606436   20.113121    ( 0.0000,  0.0000,  0.0000)
 129 H     12.014607    3.637125   19.891886    ( 0.0000,  0.0000,  0.0000)
 130 H      8.520531    5.500128   19.931638    ( 0.0000,  0.0000,  0.0000)
 131 H     15.097020    7.048632   18.556211    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826824    6.712024   20.081726    ( 0.0000,  0.0000,  0.0000)
 133 H     10.756000    8.905001   19.659526    ( 0.0000,  0.0000,  0.0000)
 134 H     11.916985    8.885768   18.579899    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539436    8.188872   19.689558    ( 0.0000,  0.0000,  0.0000)
 136 H      9.067124    9.102717   18.531522    ( 0.0000,  0.0000,  0.0000)
 137 H     12.349116    5.795321   20.029457    ( 0.0000,  0.0000,  0.0000)
 138 H     12.352209    7.509991   20.096359    ( 0.0000,  0.0000,  0.0000)
 139 O     15.232094    2.718704   19.624762    ( 0.0000,  0.0000,  0.0000)
 140 O     11.565929    4.568147   19.547012    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036613    0.156175   19.546421    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639417    2.495117   20.448654    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215718    7.000296   19.563551    ( 0.0000,  0.0000,  0.0000)
 144 O     11.772807    8.883252   19.580469    ( 0.0000,  0.0000,  0.0000)
 145 O      9.105864    4.648792   20.274830    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832123    6.638398   20.439610    ( 0.0000,  0.0000,  0.0000)
 147 H      6.311870    2.926689   17.238143    ( 0.0000,  0.0000,  0.0000)
 148 H     14.008067    2.926323   17.219357    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:52:51  -3.57   +inf  -544.361227    3             
iter:   2  15:53:41  -4.90  -3.31  -544.356779    3             
iter:   3  15:54:30  -4.97  -3.42  -544.356700    3             
iter:   4  15:55:19  -4.99  -3.38  -544.353484    3             
iter:   5  15:56:09  -5.27  -3.57  -544.351872    3             
iter:   6  15:56:58  -5.63  -3.75  -544.351340    2             
iter:   7  15:57:47  -5.74  -3.93  -544.351140    2             
iter:   8  15:58:36  -6.54  -4.11  -544.350991    2             
iter:   9  15:59:26  -6.50  -4.22  -544.350846    2             
iter:  10  16:00:15  -6.24  -4.32  -544.350941    2             
iter:  11  16:01:04  -7.44  -4.45  -544.350868    2             

Converged after 11 iterations.

Dipole moment: (93.882893, -16.311640, 0.982646) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.938346
Potential:     +915.742719
External:        +0.000000
XC:            -256.523735
Entropy (-ST):   -1.013612
Local:          +21.875301
--------------------------
Free energy:   -544.857674
Extrapolated:  -544.350868

Fermi level: -1.90865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02622    0.38209
  0   593     -1.98150    0.33724
  0   594     -1.89446    0.23229
  0   595     -1.87213    0.20485

  1   592     -2.03644    0.39104
  1   593     -2.03006    0.38551
  1   594     -1.98888    0.34523
  1   595     -1.86067    0.19115


No gap

Forces in eV/Ang:
  0 Cu    0.00128   -0.00739    0.03302
  1 Cu   -0.00813    0.00245    0.05335
  2 Cu   -0.00017   -0.00593    0.03728
  3 Cu    0.00203    0.00285    0.03152
  4 Cu   -0.00498   -0.01530   -0.06885
  5 Cu   -0.00284    0.01785    0.05056
  6 Cu   -0.00537   -0.00807   -0.04631
  7 Cu   -0.02255   -0.01323   -0.06714
  8 Cu   -0.00578   -0.00120    0.00360
  9 Cu   -0.00210    0.00030   -0.00062
 10 Cu    0.00266    0.00165   -0.00167
 11 Cu    0.00046   -0.00155   -0.00658
 12 Cu   -0.00330   -0.00036    0.00630
 13 Cu   -0.00229    0.00841    0.00973
 14 Cu   -0.00158    0.00098    0.00881
 15 Cu   -0.00526   -0.00072    0.00107
 16 Cu   -0.00008    0.00446    0.04867
 17 Cu    0.00955   -0.00053    0.03906
 18 Cu    0.00598   -0.00018    0.03433
 19 Cu   -0.01009   -0.00052    0.03984
 20 Cu   -0.01525   -0.04093   -0.01036
 21 Cu   -0.00263    0.00901   -0.04441
 22 Cu   -0.01634    0.01794   -0.05388
 23 Cu   -0.00301   -0.00510   -0.00488
 24 Cu   -0.00268    0.00371   -0.00892
 25 Cu    0.00395   -0.00812   -0.00531
 26 Cu    0.00600    0.00217   -0.00371
 27 Cu   -0.00162    0.00342    0.00987
 28 Cu    0.00268   -0.00264    0.00888
 29 Cu    0.00326   -0.00744    0.00827
 30 Cu    0.00183   -0.00322    0.04919
 31 Cu    0.00825    0.00058    0.04554
 32 Cu    0.00624    0.00102   -0.10002
 33 Cu    0.00505   -0.01584   -0.08738
 34 Cu    0.00407    0.00593   -0.00565
 35 Cu   -0.00027   -0.00368   -0.00978
 36 Cu    0.00789   -0.00157    0.00004
 37 Cu   -0.00379    0.00642   -0.00007
 38 Cu   -0.00336    0.00125    0.04025
 39 Cu    0.00232    0.00894    0.05526
 40 Cu   -0.00632   -0.00050   -0.07437
 41 Cu    0.00020   -0.01013   -0.05466
 42 Cu    0.00498    0.00799   -0.02903
 43 Cu    0.00411   -0.00519    0.00186
 44 Cu   -0.00122   -0.00345   -0.00502
 45 Cu   -0.00243    0.00009    0.00348
 46 Cu    0.00522   -0.00743    0.00496
 47 Cu    0.00554    0.00398    0.00094
 48 H    -0.00813    0.01807    0.00399
 49 H     0.00772   -0.01852    0.06023
 50 H     0.00905   -0.00353   -0.00398
 51 H    -0.02888    0.00255   -0.01544
 52 H    -0.02073    0.00021   -0.00299
 53 H     0.02033    0.03336   -0.01739
 54 H    -0.00532   -0.01366    0.06693
 55 H     0.00387    0.02090    0.00557
 56 H    -0.00272   -0.02017    0.00454
 57 H    -0.02467    0.04128    0.00409
 58 H     0.01042    0.01124    0.05115
 59 H    -0.02407    0.01670    0.00596
 60 H     0.00434   -0.00671   -0.00332
 61 H    -0.00207   -0.00579   -0.01369
 62 H     0.01514    0.02554    0.02002
 63 H     0.01388    0.02104   -0.00304
 64 H    -0.00303    0.01071    0.00251
 65 H    -0.00274   -0.01446   -0.00417
 66 O     0.00751    0.04892   -0.06836
 67 O     0.05918   -0.01708    0.02779
 68 O    -0.01520   -0.05766   -0.01831
 69 O    -0.02304    0.00819   -0.01532
 70 O     0.00913    0.11464   -0.08151
 71 O     0.00307    0.00718    0.01689
 72 O    -0.01378   -0.03716   -0.06453
 73 O    -0.02698   -0.01526    0.01324
 74 Cu    0.00330   -0.00530    0.03635
 75 Cu   -0.00837    0.00078    0.05222
 76 Cu   -0.00156   -0.00590    0.04018
 77 Cu    0.00105    0.00279    0.02994
 78 Cu   -0.02229   -0.01352   -0.06319
 79 Cu   -0.00103    0.01969    0.03930
 80 Cu   -0.00730   -0.01838   -0.06599
 81 Cu   -0.02445   -0.00849   -0.07129
 82 Cu   -0.00375   -0.00070    0.00140
 83 Cu    0.00042   -0.00302   -0.01778
 84 Cu    0.00517   -0.00400    0.00296
 85 Cu    0.00155   -0.00463   -0.01283
 86 Cu    0.00806    0.00135    0.00177
 87 Cu   -0.00884   -0.00566    0.00291
 88 Cu   -0.00339   -0.00180    0.01139
 89 Cu    0.00161   -0.01328   -0.00181
 90 Cu   -0.00102    0.00338    0.04946
 91 Cu    0.00935    0.00078    0.03872
 92 Cu    0.00506    0.00156    0.03600
 93 Cu   -0.00935   -0.00106    0.04370
 94 Cu   -0.01305   -0.04025   -0.00751
 95 Cu   -0.00119    0.01467   -0.05430
 96 Cu   -0.01980    0.01841   -0.07105
 97 Cu    0.00182    0.00183   -0.01107
 98 Cu   -0.00316    0.00554    0.00375
 99 Cu    0.00322   -0.00323   -0.00594
100 Cu    0.00252    0.00359    0.00296
101 Cu    0.00439   -0.00023    0.00381
102 Cu   -0.00558   -0.00126   -0.00088
103 Cu    0.00024    0.00655    0.00174
104 Cu    0.00001   -0.00204    0.04978
105 Cu    0.00750    0.00070    0.04257
106 Cu    0.00968   -0.00095   -0.08801
107 Cu    0.00022   -0.00532   -0.07831
108 Cu   -0.00220   -0.00255   -0.00370
109 Cu    0.00312   -0.00183   -0.00141
110 Cu   -0.00692    0.00203    0.00731
111 Cu    0.00394    0.00539   -0.00185
112 Cu   -0.00296    0.00187    0.03938
113 Cu    0.00096    0.00600    0.05524
114 Cu   -0.00769   -0.01170   -0.06832
115 Cu    0.00155   -0.00881   -0.06275
116 Cu    0.00161    0.00376   -0.02003
117 Cu    0.00523   -0.00115   -0.00658
118 Cu    0.00260    0.00087   -0.00462
119 Cu   -0.00093    0.00023   -0.00857
120 Cu    0.00081    0.00523    0.00399
121 Cu    0.00803   -0.00151   -0.00062
122 H    -0.00216   -0.01135   -0.00741
123 H     0.00036    0.00926    0.02956
124 H     0.03982    0.00860   -0.00802
125 H    -0.05453    0.01329    0.01596
126 H     0.00247    0.01997   -0.07725
127 H    -0.03452   -0.01363   -0.00126
128 H    -0.02824   -0.05569   -0.02390
129 H    -0.01563    0.03722   -0.00982
130 H    -0.03472    0.02285    0.00544
131 H    -0.01017    0.01199   -0.03397
132 H    -0.01297   -0.01163    0.00585
133 H     0.07164   -0.00868    0.00887
134 H     0.02217   -0.00306   -0.05930
135 H    -0.01926   -0.02957   -0.00075
136 H    -0.00767   -0.00471    0.00702
137 H    -0.03413   -0.07029   -0.03824
138 H     0.02286   -0.04627    0.01936
139 O     0.01941   -0.02928   -0.03799
140 O    -0.05802   -0.04682    0.08743
141 O    -0.00670    0.02870   -0.02557
142 O    -0.03342    0.08542    0.02912
143 O     0.03631   -0.04951    0.02809
144 O    -0.10978   -0.00733    0.06610
145 O    -0.00252   -0.00023   -0.00897
146 O     0.03419    0.16620    0.01868
147 H    -0.00673    0.00785   -0.00745
148 H    -0.00333    0.00517   -0.00305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146198    1.478177   14.200905    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442630    3.692288   14.182235    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738394    1.479602   14.204819    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013009    3.696212   14.191071    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285586    4.444762   16.351301    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991435    2.199905   16.336171    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700051    4.444002   16.270799    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431886    2.200281   16.293458    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727252    5.929437   14.195036    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011287    8.146422   14.191466    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291103    5.908209   14.211785    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577930    8.152969   14.179375    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578282    6.656728   16.268616    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284346    8.855189   16.287499    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000738    6.653472   16.313368    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294400    1.466825   14.185450    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580418    3.703152   14.187711    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167258    4.445476   16.258911    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583539    2.201306   16.309031    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158067    5.928896   14.184104    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441060    8.146879   14.183506    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718355    8.881024   16.275291    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431780    6.666618   16.305610    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144624    8.878035   16.273577    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348454    1.858255   19.725971    ( 0.0000,  0.0000,  0.0000)
  49 H      7.584068    2.597603   18.591651    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139015    2.343920   20.111749    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096465    4.545279   19.677187    ( 0.0000,  0.0000,  0.0000)
  52 H      4.261379    4.511197   18.582287    ( 0.0000,  0.0000,  0.0000)
  53 H      0.893576    4.038347   19.669262    ( 0.0000,  0.0000,  0.0000)
  54 H      1.522755    4.936335   18.528638    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709934    1.431124   20.043417    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658960    3.183609   20.037168    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423977    6.197707   19.671111    ( 0.0000,  0.0000,  0.0000)
  58 H      7.575448    6.555135   18.573851    ( 0.0000,  0.0000,  0.0000)
  59 H      6.762405    6.656429   19.996324    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053773    9.043656   19.670319    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202540    8.903518   18.581154    ( 0.0000,  0.0000,  0.0000)
  62 H      0.787108    8.486794   19.706835    ( 0.0000,  0.0000,  0.0000)
  63 H      1.348236    9.380609   18.548156    ( 0.0000,  0.0000,  0.0000)
  64 H      4.863717    5.945887   20.294083    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856906    7.529434   20.272981    ( 0.0000,  0.0000,  0.0000)
  66 O      7.686465    2.508698   19.596873    ( 0.0000,  0.0000,  0.0000)
  67 O      4.112815    4.445581   19.581974    ( 0.0000,  0.0000,  0.0000)
  68 O      1.330718    0.421412   19.560104    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152751    2.306048   20.428461    ( 0.0000,  0.0000,  0.0000)
  70 O      7.728323    6.611525   19.571626    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065311    8.972112   19.581354    ( 0.0000,  0.0000,  0.0000)
  72 O      1.477416    4.868689   19.542013    ( 0.0000,  0.0000,  0.0000)
  73 O      5.365551    6.742954   20.633362    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855407    1.480506   14.197732    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147695    3.693790   14.186250    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446417    1.479782   14.204384    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724114    3.694450   14.182561    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996911    4.440239   16.333211    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697445    2.194793   16.329253    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414336    4.444122   16.248918    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139744    2.204103   16.296372    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439236    5.931926   14.191630    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723064    8.148640   14.190112    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004596    5.908252   14.211332    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290303    8.151327   14.182694    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291186    6.651510   16.280005    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998336    8.847804   16.296238    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713343    6.653752   16.310917    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005837    1.463893   14.186295    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292760    3.699074   14.180295    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878592    4.448914   16.280390    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294727    2.195293   16.309220    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869401    5.926634   14.189594    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151749    8.148441   14.179491    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428321    8.880819   16.276931    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145788    6.672433   16.299457    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855720    8.883286   16.264245    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176202    1.615239   19.696681    ( 0.0000,  0.0000,  0.0000)
 123 H     15.032362    2.727079   18.635395    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622202    2.523125   20.213793    ( 0.0000,  0.0000,  0.0000)
 125 H     10.113625    4.623199   19.906001    ( 0.0000,  0.0000,  0.0000)
 126 H     11.620124    4.536204   18.540169    ( 0.0000,  0.0000,  0.0000)
 127 H      8.622946    3.791861   19.996976    ( 0.0000,  0.0000,  0.0000)
 128 H     12.316902    1.604594   20.113604    ( 0.0000,  0.0000,  0.0000)
 129 H     12.016260    3.627886   19.893024    ( 0.0000,  0.0000,  0.0000)
 130 H      8.535160    5.498381   19.935004    ( 0.0000,  0.0000,  0.0000)
 131 H     15.098231    7.046480   18.554913    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826855    6.711916   20.080660    ( 0.0000,  0.0000,  0.0000)
 133 H     10.754663    8.905265   19.659962    ( 0.0000,  0.0000,  0.0000)
 134 H     11.915927    8.887420   18.579206    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537364    8.194937   19.687391    ( 0.0000,  0.0000,  0.0000)
 136 H      9.066371    9.108027   18.528502    ( 0.0000,  0.0000,  0.0000)
 137 H     12.349367    5.795387   20.029405    ( 0.0000,  0.0000,  0.0000)
 138 H     12.351814    7.510228   20.095222    ( 0.0000,  0.0000,  0.0000)
 139 O     15.233070    2.713043   19.623085    ( 0.0000,  0.0000,  0.0000)
 140 O     11.565099    4.559368   19.547322    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036279    0.162329   19.543156    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640064    2.493962   20.448641    ( 0.0000,  0.0000,  0.0000)
 143 O     15.215891    6.996990   19.563243    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770076    8.883489   19.580816    ( 0.0000,  0.0000,  0.0000)
 145 O      9.117786    4.648998   20.273836    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831977    6.641282   20.438747    ( 0.0000,  0.0000,  0.0000)
 147 H      6.309473    2.928276   17.237146    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006800    2.927370   17.218390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:02:29  -4.06   +inf  -544.358472    3             
iter:   2  16:03:19  -5.00  -3.42  -544.355765    3             
iter:   3  16:04:08  -5.73  -3.46  -544.353907    2             
iter:   4  16:04:57  -5.43  -3.66  -544.352626    3             
iter:   5  16:05:46  -5.77  -3.81  -544.352097    2             
iter:   6  16:06:36  -6.20  -3.95  -544.351941    3             
iter:   7  16:07:25  -6.54  -4.04  -544.351904    2             
iter:   8  16:08:14  -6.25  -4.21  -544.352010    2             
iter:   9  16:09:04  -7.36  -4.46  -544.351924    2             
iter:  10  16:09:53  -7.08  -4.60  -544.351855    2             
iter:  11  16:10:42  -7.34  -4.74  -544.351822    2             
iter:  12  16:11:32  -7.44  -4.58  -544.351858    2             

Converged after 12 iterations.

Dipole moment: (93.810371, -16.834231, 0.982858) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.561280
Potential:     +915.403286
External:        +0.000000
XC:            -256.555715
Entropy (-ST):   -1.013547
Local:          +21.868625
--------------------------
Free energy:   -544.858631
Extrapolated:  -544.351858

Fermi level: -1.90848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02654    0.38253
  0   593     -1.98103    0.33691
  0   594     -1.89430    0.23231
  0   595     -1.87194    0.20483

  1   592     -2.03625    0.39103
  1   593     -2.02997    0.38558
  1   594     -1.98864    0.34516
  1   595     -1.86070    0.19139


No gap

Forces in eV/Ang:
  0 Cu    0.00095   -0.00718    0.03359
  1 Cu   -0.00883    0.00267    0.05417
  2 Cu    0.00016   -0.00577    0.03756
  3 Cu    0.00218    0.00319    0.03184
  4 Cu   -0.00550   -0.01616   -0.06868
  5 Cu   -0.00251    0.01796    0.05209
  6 Cu   -0.00605   -0.00857   -0.04647
  7 Cu   -0.02330   -0.01256   -0.06675
  8 Cu   -0.00411    0.00069    0.00027
  9 Cu   -0.00081    0.00069   -0.00274
 10 Cu    0.00145    0.00158   -0.00317
 11 Cu    0.00111   -0.00114   -0.00449
 12 Cu    0.00009   -0.00325   -0.00203
 13 Cu    0.00089    0.00420    0.00122
 14 Cu   -0.00310   -0.00089    0.00342
 15 Cu   -0.00600    0.00025    0.00183
 16 Cu   -0.00075    0.00431    0.04929
 17 Cu    0.00931   -0.00042    0.03900
 18 Cu    0.00554   -0.00036    0.03472
 19 Cu   -0.01072   -0.00083    0.04015
 20 Cu   -0.01568   -0.04148   -0.00915
 21 Cu   -0.00262    0.00828   -0.04471
 22 Cu   -0.01621    0.01749   -0.05410
 23 Cu   -0.00246   -0.00286   -0.00450
 24 Cu    0.00058    0.00244   -0.00531
 25 Cu    0.00150   -0.00239   -0.00298
 26 Cu    0.00288    0.00154   -0.00094
 27 Cu    0.00140    0.00270    0.00006
 28 Cu    0.00449    0.00161    0.00056
 29 Cu    0.00200   -0.00261   -0.00060
 30 Cu    0.00152   -0.00291    0.04983
 31 Cu    0.00797    0.00043    0.04597
 32 Cu    0.00551    0.00144   -0.09929
 33 Cu    0.00608   -0.01679   -0.08688
 34 Cu    0.00386    0.00519   -0.00111
 35 Cu   -0.00047   -0.00310   -0.00390
 36 Cu    0.00209   -0.00220    0.00151
 37 Cu   -0.00198    0.00186   -0.00045
 38 Cu   -0.00274    0.00104    0.04049
 39 Cu    0.00232    0.00854    0.05539
 40 Cu   -0.00621   -0.00110   -0.07280
 41 Cu    0.00000   -0.01090   -0.05451
 42 Cu    0.00538    0.00682   -0.02861
 43 Cu    0.00131   -0.00301   -0.00107
 44 Cu   -0.00136   -0.00171   -0.00481
 45 Cu   -0.00246    0.00152    0.00173
 46 Cu    0.00018   -0.00439    0.00262
 47 Cu    0.00135    0.00418    0.00050
 48 H    -0.00162    0.00387    0.00199
 49 H     0.00295   -0.00380    0.02457
 50 H     0.00618   -0.00062   -0.00545
 51 H    -0.00717    0.00086   -0.00618
 52 H    -0.01224   -0.00173    0.01091
 53 H     0.00431    0.00428   -0.00792
 54 H    -0.00221   -0.00999    0.03079
 55 H     0.00462    0.00875    0.00168
 56 H     0.00053   -0.00940    0.00247
 57 H    -0.00727    0.01331    0.00365
 58 H     0.00572    0.01162    0.01450
 59 H    -0.02294    0.00827    0.00900
 60 H    -0.00118   -0.00484   -0.00235
 61 H    -0.00173   -0.00245   -0.00097
 62 H     0.00748    0.00927    0.00933
 63 H     0.00862    0.00835   -0.00060
 64 H    -0.00182    0.00315   -0.00140
 65 H    -0.00806   -0.00137   -0.00353
 66 O    -0.00352    0.00758   -0.02037
 67 O     0.01072    0.00017   -0.00242
 68 O    -0.01096   -0.01857   -0.00820
 69 O    -0.01392    0.00881   -0.00126
 70 O     0.01888    0.01801   -0.02224
 71 O     0.00591   -0.00167    0.00366
 72 O     0.00328   -0.00046   -0.02033
 73 O    -0.00366   -0.00795    0.00541
 74 Cu    0.00324   -0.00491    0.03561
 75 Cu   -0.00818    0.00072    0.05236
 76 Cu   -0.00154   -0.00550    0.03975
 77 Cu    0.00105    0.00251    0.02982
 78 Cu   -0.02171   -0.01468   -0.06470
 79 Cu   -0.00129    0.02036    0.03957
 80 Cu   -0.00575   -0.01900   -0.06633
 81 Cu   -0.02415   -0.00860   -0.07149
 82 Cu   -0.00246    0.00099    0.00210
 83 Cu    0.00085   -0.00181   -0.00772
 84 Cu    0.00200   -0.00128    0.00213
 85 Cu    0.00137   -0.00274   -0.00495
 86 Cu    0.00500   -0.00093   -0.00016
 87 Cu   -0.00434   -0.00219    0.00104
 88 Cu   -0.00178   -0.00348    0.00524
 89 Cu   -0.00091   -0.00640   -0.00124
 90 Cu   -0.00044    0.00309    0.04970
 91 Cu    0.00992    0.00065    0.03860
 92 Cu    0.00518    0.00123    0.03633
 93 Cu   -0.00921   -0.00097    0.04351
 94 Cu   -0.01191   -0.03983   -0.00602
 95 Cu    0.00008    0.01396   -0.05545
 96 Cu   -0.01803    0.01792   -0.07084
 97 Cu    0.00058    0.00109   -0.00477
 98 Cu   -0.00103    0.00299    0.00252
 99 Cu    0.00040   -0.00070   -0.00324
100 Cu    0.00049    0.00183    0.00042
101 Cu    0.00255   -0.00122    0.00032
102 Cu   -0.00284    0.00137   -0.00092
103 Cu    0.00035    0.00319   -0.00151
104 Cu    0.00035   -0.00169    0.04980
105 Cu    0.00813    0.00086    0.04283
106 Cu    0.01054   -0.00092   -0.08709
107 Cu   -0.00057   -0.00677   -0.07927
108 Cu   -0.00082    0.00086   -0.00066
109 Cu    0.00033   -0.00117   -0.00052
110 Cu   -0.00231   -0.00167    0.00044
111 Cu    0.00215    0.00294   -0.00156
112 Cu   -0.00309    0.00159    0.03973
113 Cu    0.00101    0.00620    0.05470
114 Cu   -0.00819   -0.01237   -0.06776
115 Cu    0.00231   -0.00863   -0.06336
116 Cu    0.00154    0.00364   -0.02132
117 Cu    0.00270   -0.00059   -0.00301
118 Cu    0.00121    0.00037   -0.00264
119 Cu   -0.00108    0.00254   -0.00371
120 Cu   -0.00011    0.00293   -0.00034
121 Cu    0.00334    0.00166   -0.00068
122 H    -0.00558    0.00128   -0.00781
123 H     0.00096    0.00210    0.01122
124 H     0.01730    0.00299   -0.00356
125 H    -0.03779    0.00540    0.01176
126 H     0.00414    0.00811   -0.03720
127 H    -0.01858   -0.01247   -0.00372
128 H    -0.01347   -0.02551   -0.00890
129 H    -0.00182    0.01588   -0.00217
130 H    -0.01576    0.01164    0.00340
131 H    -0.00402    0.00632   -0.00710
132 H    -0.00316   -0.00145    0.00035
133 H     0.01882   -0.00349    0.00261
134 H     0.00649   -0.00072   -0.01722
135 H    -0.00829   -0.00248   -0.00333
136 H    -0.00496    0.00350   -0.00496
137 H    -0.00669   -0.01727   -0.01014
138 H     0.00054   -0.00187   -0.00045
139 O     0.00892   -0.00672   -0.01003
140 O    -0.00079   -0.01036    0.03919
141 O    -0.00515    0.00170   -0.00792
142 O    -0.00586    0.03457    0.01449
143 O     0.01409   -0.00939    0.00382
144 O    -0.03141    0.00141    0.01783
145 O     0.01101    0.01104   -0.00645
146 O     0.01323    0.02330    0.01632
147 H    -0.00246    0.00304   -0.00442
148 H    -0.00135    0.00378   -0.00262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145777    1.478564   14.201084    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442549    3.692761   14.182116    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738322    1.479790   14.204503    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013018    3.696444   14.190804    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285583    4.444654   16.351275    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991945    2.200265   16.335261    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699742    4.444287   16.270470    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431265    2.200399   16.293085    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726725    5.929777   14.194988    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011203    8.146894   14.191236    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290786    5.908780   14.211634    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578101    8.153398   14.179251    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578521    6.656859   16.268683    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284593    8.855409   16.286882    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000646    6.653905   16.313369    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294591    1.467310   14.185105    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580186    3.703117   14.187547    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166691    4.445434   16.258785    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583094    2.201139   16.309176    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157784    5.929060   14.183983    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440776    8.146969   14.183522    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718017    8.881470   16.275518    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431206    6.666708   16.305776    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144140    8.878345   16.273616    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348523    1.860889   19.727355    ( 0.0000,  0.0000,  0.0000)
  49 H      7.582787    2.592264   18.592873    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138331    2.342233   20.111247    ( 0.0000,  0.0000,  0.0000)
  51 H      3.094599    4.545916   19.676777    ( 0.0000,  0.0000,  0.0000)
  52 H      4.260162    4.512242   18.583097    ( 0.0000,  0.0000,  0.0000)
  53 H      0.893235    4.040217   19.670044    ( 0.0000,  0.0000,  0.0000)
  54 H      1.521028    4.936647   18.528820    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709594    1.430137   20.043211    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658612    3.182290   20.036780    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424572    6.199596   19.671398    ( 0.0000,  0.0000,  0.0000)
  58 H      7.574909    6.550915   18.572106    ( 0.0000,  0.0000,  0.0000)
  59 H      6.759735    6.653644   19.995773    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053380    9.041857   19.670720    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201276    8.902415   18.581081    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786064    8.487969   19.706994    ( 0.0000,  0.0000,  0.0000)
  63 H      1.346987    9.382894   18.549112    ( 0.0000,  0.0000,  0.0000)
  64 H      4.863321    5.945186   20.294264    ( 0.0000,  0.0000,  0.0000)
  65 H      4.857921    7.528406   20.272634    ( 0.0000,  0.0000,  0.0000)
  66 O      7.686154    2.505692   19.596934    ( 0.0000,  0.0000,  0.0000)
  67 O      4.111286    4.445955   19.582526    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329657    0.422030   19.559709    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152845    2.304969   20.428172    ( 0.0000,  0.0000,  0.0000)
  70 O      7.727118    6.607840   19.570920    ( 0.0000,  0.0000,  0.0000)
  71 O      4.065182    8.970392   19.581611    ( 0.0000,  0.0000,  0.0000)
  72 O      1.476811    4.870037   19.542276    ( 0.0000,  0.0000,  0.0000)
  73 O      5.365975    6.741366   20.632224    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855176    1.480835   14.197952    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147770    3.693958   14.186259    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446385    1.479878   14.204755    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724070    3.694652   14.182372    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996714    4.440129   16.333154    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697549    2.195002   16.328643    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414445    4.444164   16.249594    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139256    2.204042   16.296358    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439008    5.932247   14.191735    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722936    8.149169   14.190272    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004330    5.908677   14.211192    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290224    8.151634   14.182365    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290893    6.651402   16.280255    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998237    8.847745   16.296063    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713380    6.654157   16.311170    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005867    1.464373   14.186068    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292591    3.699250   14.180296    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878497    4.449068   16.280082    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294593    2.195105   16.309525    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869168    5.926958   14.189179    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151765    8.148460   14.179881    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428073    8.881249   16.277173    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145743    6.672534   16.299738    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855545    8.883792   16.264409    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176384    1.612517   19.697855    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031697    2.728934   18.636807    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622877    2.524499   20.216414    ( 0.0000,  0.0000,  0.0000)
 125 H     10.102886    4.625770   19.908699    ( 0.0000,  0.0000,  0.0000)
 126 H     11.621633    4.540632   18.539687    ( 0.0000,  0.0000,  0.0000)
 127 H      8.618959    3.790397   19.997251    ( 0.0000,  0.0000,  0.0000)
 128 H     12.317334    1.605162   20.113631    ( 0.0000,  0.0000,  0.0000)
 129 H     12.015510    3.634573   19.892418    ( 0.0000,  0.0000,  0.0000)
 130 H      8.526683    5.501446   19.934571    ( 0.0000,  0.0000,  0.0000)
 131 H     15.097132    7.048112   18.555351    ( 0.0000,  0.0000,  0.0000)
 132 H     13.826322    6.712022   20.081246    ( 0.0000,  0.0000,  0.0000)
 133 H     10.755267    8.904761   19.659931    ( 0.0000,  0.0000,  0.0000)
 134 H     11.916659    8.886244   18.579576    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537733    8.192943   19.687400    ( 0.0000,  0.0000,  0.0000)
 136 H      9.066905    9.106694   18.529094    ( 0.0000,  0.0000,  0.0000)
 137 H     12.349022    5.794073   20.028608    ( 0.0000,  0.0000,  0.0000)
 138 H     12.352052    7.509645   20.095640    ( 0.0000,  0.0000,  0.0000)
 139 O     15.233546    2.715446   19.623811    ( 0.0000,  0.0000,  0.0000)
 140 O     11.565901    4.564285   19.548061    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036932    0.159258   19.544346    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639748    2.495653   20.449935    ( 0.0000,  0.0000,  0.0000)
 143 O     15.216523    6.998716   19.563716    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770794    8.883333   19.580887    ( 0.0000,  0.0000,  0.0000)
 145 O      9.110901    4.650253   20.274842    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832594    6.642159   20.439893    ( 0.0000,  0.0000,  0.0000)
 147 H      6.310195    2.928234   17.237663    ( 0.0000,  0.0000,  0.0000)
 148 H     14.007200    2.927873   17.218896    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:12:57  -4.57   +inf  -544.353871    2             
iter:   2  16:13:46  -5.83  -3.80  -544.353333    2             
iter:   3  16:14:35  -6.10  -3.90  -544.353419    2             
iter:   4  16:15:25  -5.56  -3.83  -544.352703    2             
iter:   5  16:16:14  -6.53  -4.03  -544.352510    2             
iter:   6  16:17:03  -6.41  -4.18  -544.352467    2             
iter:   7  16:17:53  -6.56  -4.37  -544.352528    2             
iter:   8  16:18:42  -7.18  -4.53  -544.352492    2             
iter:   9  16:19:31  -7.22  -4.66  -544.352448    2             
iter:  10  16:20:20  -7.86  -4.81  -544.352460    2             

Converged after 10 iterations.

Dipole moment: (93.789203, -16.558777, 0.980444) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.808807
Potential:     +915.626312
External:        +0.000000
XC:            -256.538275
Entropy (-ST):   -1.013528
Local:          +21.875074
--------------------------
Free energy:   -544.859224
Extrapolated:  -544.352460

Fermi level: -1.90897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02694    0.38244
  0   593     -1.98162    0.33702
  0   594     -1.89476    0.23226
  0   595     -1.87250    0.20491

  1   592     -2.03677    0.39105
  1   593     -2.03043    0.38555
  1   594     -1.98905    0.34508
  1   595     -1.86100    0.19116


No gap

Forces in eV/Ang:
  0 Cu    0.00112   -0.00731    0.03456
  1 Cu   -0.00851    0.00261    0.05484
  2 Cu    0.00016   -0.00585    0.03856
  3 Cu    0.00228    0.00303    0.03284
  4 Cu   -0.00582   -0.01603   -0.06807
  5 Cu   -0.00289    0.01799    0.05364
  6 Cu   -0.00627   -0.00834   -0.04759
  7 Cu   -0.02320   -0.01269   -0.06674
  8 Cu   -0.00147   -0.00084    0.00094
  9 Cu   -0.00102   -0.00165   -0.00042
 10 Cu    0.00040    0.00087    0.00071
 11 Cu   -0.00042    0.00010   -0.00176
 12 Cu   -0.00111    0.00174    0.00214
 13 Cu   -0.00366    0.00284    0.00795
 14 Cu   -0.00073   -0.00060    0.00880
 15 Cu   -0.00099    0.00042    0.00470
 16 Cu   -0.00040    0.00441    0.04982
 17 Cu    0.00960   -0.00046    0.03970
 18 Cu    0.00586   -0.00028    0.03579
 19 Cu   -0.01045   -0.00074    0.04107
 20 Cu   -0.01564   -0.04100   -0.00891
 21 Cu   -0.00298    0.00901   -0.04405
 22 Cu   -0.01659    0.01777   -0.05420
 23 Cu    0.00021   -0.00255   -0.00159
 24 Cu   -0.00047    0.00141   -0.00161
 25 Cu    0.00207   -0.00390    0.00008
 26 Cu    0.00148    0.00001    0.00015
 27 Cu   -0.00214    0.00166    0.00422
 28 Cu    0.00005    0.00037    0.00624
 29 Cu    0.00137   -0.00422    0.00342
 30 Cu    0.00177   -0.00300    0.05055
 31 Cu    0.00816    0.00054    0.04651
 32 Cu    0.00598    0.00125   -0.09937
 33 Cu    0.00625   -0.01685   -0.08549
 34 Cu    0.00145    0.00224    0.00081
 35 Cu    0.00102   -0.00016   -0.00135
 36 Cu    0.00535   -0.00115    0.00265
 37 Cu   -0.00070    0.00366   -0.00295
 38 Cu   -0.00288    0.00111    0.04150
 39 Cu    0.00251    0.00873    0.05653
 40 Cu   -0.00589   -0.00102   -0.07211
 41 Cu   -0.00006   -0.01064   -0.05329
 42 Cu    0.00533    0.00720   -0.02810
 43 Cu    0.00100   -0.00260    0.00286
 44 Cu   -0.00026   -0.00043   -0.00120
 45 Cu   -0.00096   -0.00017    0.00371
 46 Cu    0.00331   -0.00277    0.00470
 47 Cu    0.00404    0.00059    0.00030
 48 H     0.00096   -0.00005    0.00151
 49 H    -0.00139   -0.00231   -0.01908
 50 H     0.02282   -0.00104   -0.00942
 51 H    -0.00451    0.00006   -0.00359
 52 H    -0.01141   -0.00104    0.00600
 53 H    -0.00760   -0.00787   -0.00133
 54 H    -0.00237   -0.00460    0.02876
 55 H     0.00272    0.00563    0.00212
 56 H     0.00110   -0.01146    0.00531
 57 H    -0.00650    0.01535    0.00062
 58 H     0.00787    0.00639    0.03743
 59 H    -0.00904    0.00570   -0.00082
 60 H     0.00449   -0.00526   -0.00118
 61 H    -0.00112   -0.00424    0.00013
 62 H    -0.00316   -0.00212    0.00553
 63 H     0.00503    0.00839   -0.03822
 64 H    -0.02038   -0.02388   -0.01188
 65 H    -0.01106    0.00281   -0.00843
 66 O     0.01599    0.01391    0.02350
 67 O     0.01023   -0.01259   -0.00115
 68 O     0.01654   -0.00620    0.03881
 69 O    -0.04410    0.01474    0.00098
 70 O    -0.00799    0.06409   -0.04521
 71 O    -0.00491    0.00749   -0.00397
 72 O     0.02398    0.00521   -0.03314
 73 O     0.02075    0.01391    0.03042
 74 Cu    0.00307   -0.00500    0.03651
 75 Cu   -0.00847    0.00084    0.05287
 76 Cu   -0.00147   -0.00571    0.04058
 77 Cu    0.00107    0.00273    0.03029
 78 Cu   -0.02203   -0.01507   -0.06394
 79 Cu   -0.00124    0.02025    0.04157
 80 Cu   -0.00595   -0.01868   -0.06630
 81 Cu   -0.02481   -0.00844   -0.07065
 82 Cu   -0.00073    0.00003    0.00076
 83 Cu    0.00074   -0.00119   -0.00585
 84 Cu    0.00145   -0.00057   -0.00024
 85 Cu    0.00054   -0.00126   -0.00271
 86 Cu    0.00611    0.00166   -0.00092
 87 Cu   -0.00058   -0.00169    0.00445
 88 Cu   -0.00291   -0.00109    0.00469
 89 Cu   -0.00126   -0.00429   -0.00088
 90 Cu   -0.00094    0.00317    0.05027
 91 Cu    0.00967    0.00072    0.03949
 92 Cu    0.00499    0.00138    0.03676
 93 Cu   -0.00960   -0.00101    0.04423
 94 Cu   -0.01257   -0.03957   -0.00542
 95 Cu   -0.00048    0.01443   -0.05475
 96 Cu   -0.01830    0.01804   -0.07007
 97 Cu    0.00211   -0.00103   -0.00230
 98 Cu   -0.00035    0.00070    0.00307
 99 Cu    0.00109   -0.00181    0.00011
100 Cu    0.00084    0.00054    0.00563
101 Cu    0.00392    0.00084    0.00208
102 Cu   -0.00039    0.00166   -0.00041
103 Cu    0.00031    0.00148   -0.00162
104 Cu    0.00004   -0.00170    0.05053
105 Cu    0.00781    0.00075    0.04368
106 Cu    0.01074   -0.00078   -0.08668
107 Cu    0.00003   -0.00683   -0.07882
108 Cu   -0.00097   -0.00098    0.00199
109 Cu    0.00066   -0.00042    0.00117
110 Cu   -0.00534    0.00002    0.00238
111 Cu    0.00216    0.00352   -0.00073
112 Cu   -0.00294    0.00177    0.04019
113 Cu    0.00093    0.00607    0.05538
114 Cu   -0.00770   -0.01160   -0.06765
115 Cu    0.00213   -0.00833   -0.06205
116 Cu    0.00189    0.00366   -0.02111
117 Cu    0.00312   -0.00219    0.00080
118 Cu    0.00046    0.00117   -0.00404
119 Cu    0.00000   -0.00158   -0.00397
120 Cu   -0.00089    0.00208    0.00002
121 Cu    0.00189   -0.00140    0.00252
122 H    -0.00473    0.00033   -0.00321
123 H    -0.00358    0.00372   -0.00098
124 H    -0.01484    0.00469    0.00469
125 H    -0.01407    0.01153    0.00090
126 H     0.00040    0.01698    0.00881
127 H    -0.01544    0.01318    0.00269
128 H     0.00257    0.01983    0.00711
129 H     0.00218    0.00637    0.00301
130 H    -0.03017    0.01647   -0.00301
131 H    -0.00004    0.00552    0.00447
132 H     0.00489    0.00665    0.00325
133 H     0.02890   -0.00392    0.00414
134 H     0.00942    0.00012   -0.02286
135 H    -0.01841   -0.02923    0.00089
136 H    -0.00485   -0.00359    0.01702
137 H     0.00676    0.01433    0.01179
138 H     0.00144    0.01184   -0.00013
139 O     0.00006   -0.00646    0.00241
140 O    -0.03202    0.01292   -0.02282
141 O    -0.00627    0.03637   -0.03651
142 O     0.00708   -0.01583   -0.02511
143 O     0.00455   -0.01471   -0.01452
144 O    -0.04452    0.00889    0.02295
145 O    -0.06192   -0.02553    0.00137
146 O    -0.01919   -0.04292   -0.00902
147 H    -0.00516    0.00448   -0.00567
148 H    -0.00302    0.00186   -0.00308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142955    1.481080   14.202370    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442050    3.695762   14.181276    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737564    1.481090   14.202464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013031    3.698289   14.188860    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285153    4.444341   16.350603    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994550    2.202975   16.328951    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697411    4.446205   16.268324    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427029    2.201325   16.290975    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.723467    5.932198   14.194844    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010474    8.150263   14.189743    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.288865    5.912567   14.210736    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579557    8.156223   14.178412    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580050    6.657558   16.268881    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285836    8.857016   16.282639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999709    6.656740   16.313542    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295793    1.470591   14.182652    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578811    3.703144   14.186556    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163229    4.444973   16.258241    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579632    2.200338   16.309910    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156065    5.930130   14.183582    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438912    8.147830   14.183994    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715371    8.884619   16.277540    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.427548    6.667253   16.307762    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141048    8.880339   16.274303    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348177    1.879075   19.737506    ( 0.0000,  0.0000,  0.0000)
  49 H      7.573841    2.556321   18.597910    ( 0.0000,  0.0000,  0.0000)
  50 H      6.135409    2.330764   20.105491    ( 0.0000,  0.0000,  0.0000)
  51 H      3.078867    4.550464   19.673632    ( 0.0000,  0.0000,  0.0000)
  52 H      4.248807    4.519874   18.587924    ( 0.0000,  0.0000,  0.0000)
  53 H      0.887728    4.053010   19.676452    ( 0.0000,  0.0000,  0.0000)
  54 H      1.504957    4.937706   18.532672    ( 0.0000,  0.0000,  0.0000)
  55 H      4.706946    1.422931   20.041550    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655052    3.171306   20.034627    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427851    6.214058   19.673133    ( 0.0000,  0.0000,  0.0000)
  58 H      7.572450    6.525458   18.562526    ( 0.0000,  0.0000,  0.0000)
  59 H      6.741226    6.636379   19.990837    ( 0.0000,  0.0000,  0.0000)
  60 H      3.051045    9.028489   19.673755    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192332    8.893635   18.581272    ( 0.0000,  0.0000,  0.0000)
  62 H      0.778521    8.496195   19.708445    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338242    9.400030   18.552833    ( 0.0000,  0.0000,  0.0000)
  64 H      4.857489    5.935666   20.293023    ( 0.0000,  0.0000,  0.0000)
  65 H      4.863339    7.522328   20.268751    ( 0.0000,  0.0000,  0.0000)
  66 O      7.684555    2.483595   19.600651    ( 0.0000,  0.0000,  0.0000)
  67 O      4.099993    4.447625   19.588449    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323365    0.426849   19.560331    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149850    2.297891   20.425293    ( 0.0000,  0.0000,  0.0000)
  70 O      7.715701    6.586256   19.563203    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063707    8.958193   19.582249    ( 0.0000,  0.0000,  0.0000)
  72 O      1.472127    4.878787   19.540965    ( 0.0000,  0.0000,  0.0000)
  73 O      5.374831    6.731278   20.628206    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853726    1.483049   14.199567    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148428    3.695042   14.186400    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445917    1.480590   14.207313    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723624    3.696210   14.181031    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995703    4.439764   16.332101    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.698268    2.196436   16.324552    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.415047    4.444284   16.254333    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.135808    2.203697   16.296271    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437750    5.934305   14.192799    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721929    8.152873   14.191686    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.002663    5.911669   14.210409    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289839    8.153734   14.180694    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.289372    6.650810   16.282254    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997670    8.847635   16.294789    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713788    6.657097   16.312822    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005859    1.467558   14.184720    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291462    3.700531   14.180327    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877585    4.449773   16.277419    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293528    2.193963   16.311935    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868064    5.928856   14.186624    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151890    8.148793   14.182592    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426593    8.884242   16.279035    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145807    6.673222   16.301599    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854484    8.887155   16.266287    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176631    1.598460   19.706541    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026149    2.740081   18.646554    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625386    2.534553   20.235747    ( 0.0000,  0.0000,  0.0000)
 125 H     10.025474    4.646684   19.929196    ( 0.0000,  0.0000,  0.0000)
 126 H     11.631576    4.574305   18.539797    ( 0.0000,  0.0000,  0.0000)
 127 H      8.586852    3.783734   20.000142    ( 0.0000,  0.0000,  0.0000)
 128 H     12.321134    1.611772   20.114835    ( 0.0000,  0.0000,  0.0000)
 129 H     12.010007    3.683261   19.889478    ( 0.0000,  0.0000,  0.0000)
 130 H      8.463718    5.526266   19.932954    ( 0.0000,  0.0000,  0.0000)
 131 H     15.089056    7.061188   18.561323    ( 0.0000,  0.0000,  0.0000)
 132 H     13.823384    6.713763   20.086368    ( 0.0000,  0.0000,  0.0000)
 133 H     10.762565    8.901843   19.660258    ( 0.0000,  0.0000,  0.0000)
 134 H     11.924338    8.877735   18.582995    ( 0.0000,  0.0000,  0.0000)
 135 H      8.541524    8.181231   19.687830    ( 0.0000,  0.0000,  0.0000)
 136 H      9.073247    9.100685   18.536561    ( 0.0000,  0.0000,  0.0000)
 137 H     12.347195    5.786072   20.023834    ( 0.0000,  0.0000,  0.0000)
 138 H     12.355072    7.505042   20.100111    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237980    2.730079   19.628329    ( 0.0000,  0.0000,  0.0000)
 140 O     11.570237    4.601653   19.549691    ( 0.0000,  0.0000,  0.0000)
 141 O      9.042603    0.141140   19.549086    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638728    2.505890   20.456639    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220653    7.011479   19.562995    ( 0.0000,  0.0000,  0.0000)
 144 O     11.774715    8.881895   19.580746    ( 0.0000,  0.0000,  0.0000)
 145 O      9.053608    4.663281   20.284154    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834104    6.648003   20.446025    ( 0.0000,  0.0000,  0.0000)
 147 H      6.313937    2.928798   17.240680    ( 0.0000,  0.0000,  0.0000)
 148 H     14.009274    2.932278   17.222069    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:21:45  -2.86   +inf  -544.396685    3             
iter:   2  16:22:35  -4.18  -2.99  -544.378244    3             
iter:   3  16:23:24  -4.23  -3.07  -544.378716    3             
iter:   4  16:24:13  -4.06  -3.03  -544.363611    3             
iter:   5  16:25:02  -4.78  -3.14  -544.348724    3             
iter:   6  16:25:51  -4.76  -3.37  -544.345664    3             
iter:   7  16:26:41  -5.08  -3.55  -544.345897    3             
iter:   8  16:27:30  -5.37  -3.72  -544.345299    2             
iter:   9  16:28:19  -5.73  -3.77  -544.344195    2             
iter:  10  16:29:09  -6.32  -3.98  -544.344181    2             
iter:  11  16:29:58  -6.07  -3.96  -544.343863    2             
iter:  12  16:30:47  -6.25  -4.13  -544.343884    2             
iter:  13  16:31:36  -7.01  -4.16  -544.343860    2             
iter:  14  16:32:26  -6.91  -4.29  -544.343851    2             
iter:  15  16:33:15  -7.05  -4.58  -544.343872    2             
iter:  16  16:34:04  -7.36  -4.72  -544.343880    2             
iter:  17  16:34:53  -7.80  -4.82  -544.343874    2             

Converged after 17 iterations.

Dipole moment: (93.555342, -14.481580, 0.986437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.191528
Potential:     +914.397833
External:        +0.000000
XC:            -256.902888
Entropy (-ST):   -1.013654
Local:          +21.859536
--------------------------
Free energy:   -544.850701
Extrapolated:  -544.343874

Fermi level: -1.90678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02445    0.38218
  0   593     -1.98008    0.33774
  0   594     -1.89236    0.23201
  0   595     -1.87133    0.20615

  1   592     -2.03457    0.39105
  1   593     -2.02803    0.38537
  1   594     -1.98642    0.34460
  1   595     -1.85757    0.18970


No gap

Forces in eV/Ang:
  0 Cu    0.00094   -0.00714    0.03307
  1 Cu   -0.00860    0.00254    0.05262
  2 Cu   -0.00012   -0.00561    0.03743
  3 Cu    0.00188    0.00298    0.03155
  4 Cu   -0.00750   -0.01432   -0.07356
  5 Cu   -0.00681    0.01842    0.05492
  6 Cu   -0.00623   -0.00595   -0.05881
  7 Cu   -0.02338   -0.01079   -0.07450
  8 Cu    0.01158   -0.00662   -0.01005
  9 Cu   -0.00308   -0.01287    0.00026
 10 Cu   -0.00320    0.00259    0.01172
 11 Cu   -0.00688    0.00656    0.00487
 12 Cu   -0.00259    0.02039    0.00183
 13 Cu   -0.02484   -0.00195    0.02204
 14 Cu    0.00519   -0.00255    0.00980
 15 Cu    0.02236    0.00441    0.00514
 16 Cu   -0.00013    0.00415    0.04766
 17 Cu    0.00964   -0.00009    0.03848
 18 Cu    0.00558   -0.00067    0.03413
 19 Cu   -0.01033   -0.00052    0.03973
 20 Cu   -0.01404   -0.03836   -0.01142
 21 Cu   -0.00513    0.01226   -0.04618
 22 Cu   -0.01897    0.01843   -0.05710
 23 Cu    0.01489   -0.00086    0.00085
 24 Cu   -0.00324   -0.00474    0.00853
 25 Cu    0.00693   -0.01197    0.00711
 26 Cu   -0.00527   -0.00876    0.00177
 27 Cu   -0.01158    0.00058   -0.00145
 28 Cu   -0.01475   -0.00394    0.01283
 29 Cu   -0.00168   -0.00826   -0.00219
 30 Cu    0.00237   -0.00288    0.04865
 31 Cu    0.00874    0.00017    0.04500
 32 Cu    0.00952    0.00325   -0.10517
 33 Cu    0.00512   -0.01659   -0.08595
 34 Cu   -0.00989   -0.00977    0.00217
 35 Cu    0.00730    0.01500    0.00216
 36 Cu    0.01325    0.00247   -0.00095
 37 Cu    0.01655    0.01215    0.00106
 38 Cu   -0.00304    0.00070    0.04000
 39 Cu    0.00215    0.00894    0.05499
 40 Cu   -0.00628   -0.00067   -0.07533
 41 Cu   -0.00196   -0.00830   -0.05368
 42 Cu    0.00320    0.00949   -0.03207
 43 Cu   -0.00077   -0.00025    0.00785
 44 Cu    0.00417    0.00670    0.00258
 45 Cu    0.00656   -0.00716   -0.01512
 46 Cu    0.01503    0.00295   -0.00575
 47 Cu    0.01122   -0.00886   -0.00451
 48 H     0.07893   -0.13320   -0.01238
 49 H     0.00508    0.03860   -0.10567
 50 H     0.01756    0.01026    0.01589
 51 H     0.09037   -0.01298    0.02872
 52 H     0.01018   -0.01170    0.05214
 53 H    -0.04978   -0.08300    0.02278
 54 H     0.02660    0.03204   -0.17869
 55 H    -0.01579   -0.00659    0.00319
 56 H    -0.01233    0.02079    0.00866
 57 H     0.00745    0.00042   -0.03913
 58 H    -0.00413    0.00988    0.01253
 59 H     0.00593    0.01820   -0.01931
 60 H     0.02252    0.00844    0.00658
 61 H     0.02624   -0.01253   -0.04348
 62 H    -0.04630   -0.07171   -0.02323
 63 H    -0.00347   -0.02467   -0.09527
 64 H     0.09024    0.09824    0.05419
 65 H     0.07738   -0.09650    0.04824
 66 O    -0.08306    0.18122    0.04027
 67 O    -0.04904    0.00946   -0.09985
 68 O     0.11975    0.08965    0.12568
 69 O    -0.00606   -0.00166   -0.00049
 70 O    -0.03027    0.14290    0.03424
 71 O    -0.05476    0.00924    0.03377
 72 O     0.06614    0.01564    0.15283
 73 O    -0.20702   -0.00808   -0.09743
 74 Cu    0.00303   -0.00494    0.03621
 75 Cu   -0.00847    0.00037    0.05165
 76 Cu   -0.00144   -0.00533    0.03983
 77 Cu    0.00078    0.00221    0.02977
 78 Cu   -0.02323   -0.01728   -0.06301
 79 Cu   -0.00132    0.02000    0.05047
 80 Cu   -0.00551   -0.01643   -0.07273
 81 Cu   -0.02742   -0.00707   -0.06954
 82 Cu    0.00964   -0.00507   -0.01100
 83 Cu   -0.00081    0.00131   -0.00082
 84 Cu   -0.00247    0.00405   -0.01548
 85 Cu   -0.00496    0.00349    0.00532
 86 Cu    0.00177    0.00871    0.00315
 87 Cu    0.00148    0.00267    0.01646
 88 Cu   -0.00698    0.00322   -0.02209
 89 Cu    0.01378    0.00850   -0.00283
 90 Cu   -0.00058    0.00310    0.04914
 91 Cu    0.00938    0.00089    0.03829
 92 Cu    0.00509    0.00098    0.03566
 93 Cu   -0.00932   -0.00053    0.04338
 94 Cu   -0.01564   -0.03709   -0.00559
 95 Cu   -0.00267    0.01729   -0.05571
 96 Cu   -0.02010    0.01913   -0.07206
 97 Cu    0.00716   -0.00878    0.00072
 98 Cu    0.00039   -0.00988   -0.00508
 99 Cu    0.00259   -0.00706    0.00573
100 Cu   -0.00239   -0.00549    0.01534
101 Cu    0.00277    0.00641   -0.01588
102 Cu   -0.00303    0.00958    0.00004
103 Cu   -0.00945   -0.01147   -0.00423
104 Cu    0.00011   -0.00179    0.04957
105 Cu    0.00803    0.00049    0.04217
106 Cu    0.01137    0.00129   -0.09090
107 Cu    0.00145   -0.00700   -0.07891
108 Cu   -0.00508   -0.01012    0.00688
109 Cu   -0.00020    0.00244   -0.00124
110 Cu   -0.00041    0.00274    0.00566
111 Cu   -0.00854    0.01530   -0.00137
112 Cu   -0.00303    0.00112    0.03900
113 Cu    0.00102    0.00677    0.05467
114 Cu   -0.00446   -0.00759   -0.06933
115 Cu    0.00178   -0.00580   -0.05623
116 Cu    0.00375    0.00395   -0.02157
117 Cu    0.00496   -0.00758    0.01235
118 Cu   -0.00390    0.00817   -0.01499
119 Cu    0.00333   -0.01014   -0.00867
120 Cu   -0.00082    0.00172   -0.00141
121 Cu    0.00752   -0.01446    0.00184
122 H     0.08067   -0.14923    0.03825
123 H    -0.00906   -0.01281   -0.10061
124 H    -0.11227   -0.00314    0.00515
125 H     0.16096    0.04382   -0.05141
126 H    -0.01714    0.02408    0.07157
127 H     0.02989    0.21020    0.05761
128 H     0.05990    0.17054    0.06395
129 H     0.03241   -0.08963    0.02319
130 H    -0.11740    0.10737   -0.09092
131 H     0.01957   -0.00957   -0.14389
132 H    -0.00114    0.06072    0.03079
133 H    -0.03999   -0.01004    0.00156
134 H     0.00368    0.01258   -0.09788
135 H    -0.06009   -0.12243   -0.00066
136 H    -0.01042   -0.02971   -0.05413
137 H     0.03072    0.15364    0.09997
138 H    -0.05111    0.16972   -0.04238
139 O    -0.07803    0.13355    0.11490
140 O    -0.06536    0.15189   -0.08814
141 O     0.00598    0.15456    0.01926
142 O     0.03322   -0.17280   -0.09295
143 O    -0.03287   -0.00037    0.16372
144 O     0.02470    0.03109    0.09238
145 O    -0.22604   -0.40378    0.05793
146 O    -0.01744   -0.43262   -0.05928
147 H    -0.01602    0.00384   -0.00566
148 H    -0.01265   -0.00819   -0.01430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145187    1.479090   14.201352    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442445    3.693388   14.181940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738163    1.480062   14.204077    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013021    3.696829   14.190398    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285493    4.444589   16.351134    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992489    2.200831   16.333943    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699255    4.444688   16.270022    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430380    2.200593   16.292644    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726044    5.930283   14.194958    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011050    8.147598   14.190924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290384    5.909571   14.211447    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578405    8.153988   14.179076    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578840    6.657005   16.268724    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284853    8.855745   16.285995    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000450    6.654497   16.313405    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294842    1.467995   14.184593    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579898    3.703123   14.187340    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165968    4.445337   16.258672    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582370    2.200971   16.309329    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157425    5.929284   14.183900    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440387    8.147149   14.183621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717464    8.882128   16.275941    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430442    6.666822   16.306191    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143494    8.878761   16.273760    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348451    1.864688   19.729476    ( 0.0000,  0.0000,  0.0000)
  49 H      7.580918    2.584755   18.593925    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137721    2.339837   20.110044    ( 0.0000,  0.0000,  0.0000)
  51 H      3.091312    4.546866   19.676120    ( 0.0000,  0.0000,  0.0000)
  52 H      4.257790    4.513836   18.584105    ( 0.0000,  0.0000,  0.0000)
  53 H      0.892085    4.042890   19.671383    ( 0.0000,  0.0000,  0.0000)
  54 H      1.517670    4.936868   18.529625    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709041    1.428631   20.042864    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657868    3.179996   20.036330    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425257    6.202617   19.671760    ( 0.0000,  0.0000,  0.0000)
  58 H      7.574395    6.545597   18.570104    ( 0.0000,  0.0000,  0.0000)
  59 H      6.755868    6.650037   19.994742    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052892    9.039064   19.671354    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199407    8.900581   18.581121    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784488    8.489688   19.707297    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345160    9.386474   18.549889    ( 0.0000,  0.0000,  0.0000)
  64 H      4.862103    5.943197   20.294005    ( 0.0000,  0.0000,  0.0000)
  65 H      4.859053    7.527137   20.271823    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685820    2.501075   19.597711    ( 0.0000,  0.0000,  0.0000)
  67 O      4.108927    4.446304   19.583763    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328342    0.423037   19.559839    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152219    2.303490   20.427571    ( 0.0000,  0.0000,  0.0000)
  70 O      7.724733    6.603330   19.569308    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064874    8.967844   19.581744    ( 0.0000,  0.0000,  0.0000)
  72 O      1.475833    4.871865   19.542002    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367825    6.739258   20.631385    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854873    1.481297   14.198289    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147908    3.694185   14.186288    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446287    1.480027   14.205289    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723977    3.694978   14.182092    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996503    4.440053   16.332934    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697699    2.195302   16.327788    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414571    4.444189   16.250584    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138535    2.203970   16.296340    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438745    5.932677   14.191958    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722725    8.149943   14.190567    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003982    5.909302   14.211028    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290144    8.152073   14.182016    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290575    6.651278   16.280672    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998118    8.847722   16.295797    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713465    6.654771   16.311515    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005865    1.465038   14.185786    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292355    3.699518   14.180302    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878307    4.449215   16.279525    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294370    2.194867   16.310028    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868938    5.927354   14.188645    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151791    8.148530   14.180447    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427764    8.881874   16.277562    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145757    6.672677   16.300127    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855323    8.884494   16.264802    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176435    1.609580   19.699669    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030538    2.731263   18.638843    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623401    2.526599   20.220453    ( 0.0000,  0.0000,  0.0000)
 125 H     10.086713    4.630140   19.912981    ( 0.0000,  0.0000,  0.0000)
 126 H     11.623711    4.547667   18.539710    ( 0.0000,  0.0000,  0.0000)
 127 H      8.612251    3.789005   19.997855    ( 0.0000,  0.0000,  0.0000)
 128 H     12.318128    1.606543   20.113883    ( 0.0000,  0.0000,  0.0000)
 129 H     12.014361    3.644745   19.891804    ( 0.0000,  0.0000,  0.0000)
 130 H      8.513529    5.506631   19.934234    ( 0.0000,  0.0000,  0.0000)
 131 H     15.095445    7.050844   18.556599    ( 0.0000,  0.0000,  0.0000)
 132 H     13.825709    6.712386   20.082316    ( 0.0000,  0.0000,  0.0000)
 133 H     10.756792    8.904151   19.659999    ( 0.0000,  0.0000,  0.0000)
 134 H     11.918264    8.884467   18.580290    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538525    8.190496   19.687490    ( 0.0000,  0.0000,  0.0000)
 136 H      9.068230    9.105439   18.530654    ( 0.0000,  0.0000,  0.0000)
 137 H     12.348640    5.792401   20.027611    ( 0.0000,  0.0000,  0.0000)
 138 H     12.352683    7.508683   20.096574    ( 0.0000,  0.0000,  0.0000)
 139 O     15.234472    2.718503   19.624755    ( 0.0000,  0.0000,  0.0000)
 140 O     11.566807    4.572092   19.548402    ( 0.0000,  0.0000,  0.0000)
 141 O      9.038117    0.155473   19.545336    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639535    2.497792   20.451336    ( 0.0000,  0.0000,  0.0000)
 143 O     15.217386    7.001383   19.563565    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771613    8.883033   19.580857    ( 0.0000,  0.0000,  0.0000)
 145 O      9.098932    4.652975   20.276788    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832909    6.643380   20.441174    ( 0.0000,  0.0000,  0.0000)
 147 H      6.310977    2.928352   17.238293    ( 0.0000,  0.0000,  0.0000)
 148 H     14.007633    2.928793   17.219559    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:36:18  -3.06   +inf  -544.381962    3             
iter:   2  16:37:07  -4.37  -3.09  -544.372559    2             
iter:   3  16:37:57  -4.58  -3.17  -544.375422    2             
iter:   4  16:38:46  -4.23  -3.11  -544.361924    3             
iter:   5  16:39:35  -5.05  -3.34  -544.356123    2             
iter:   6  16:40:25  -5.05  -3.48  -544.353830    2             
iter:   7  16:41:14  -5.29  -3.68  -544.353954    2             
iter:   8  16:42:03  -5.71  -3.84  -544.353191    2             
iter:   9  16:42:53  -6.00  -4.01  -544.352919    2             
iter:  10  16:43:42  -6.46  -4.11  -544.352971    2             
iter:  11  16:44:31  -6.64  -4.17  -544.352936    2             
iter:  12  16:45:21  -6.64  -4.31  -544.352983    2             
iter:  13  16:46:10  -6.91  -4.44  -544.352933    2             
iter:  14  16:46:59  -7.21  -4.59  -544.352911    2             
iter:  15  16:47:49  -7.41  -4.72  -544.352902    2             

Converged after 15 iterations.

Dipole moment: (93.742117, -16.143701, 0.982457) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.418462
Potential:     +915.321368
External:        +0.000000
XC:            -256.611868
Entropy (-ST):   -1.013564
Local:          +21.862842
--------------------------
Free energy:   -544.859684
Extrapolated:  -544.352902

Fermi level: -1.90824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02616    0.38240
  0   593     -1.98105    0.33719
  0   594     -1.89397    0.23219
  0   595     -1.87200    0.20519

  1   592     -2.03603    0.39104
  1   593     -2.02967    0.38553
  1   594     -1.98823    0.34498
  1   595     -1.86000    0.19084


No gap

Forces in eV/Ang:
  0 Cu    0.00161   -0.00687    0.03451
  1 Cu   -0.00804    0.00243    0.05487
  2 Cu    0.00016   -0.00559    0.03866
  3 Cu    0.00247    0.00288    0.03321
  4 Cu   -0.00597   -0.01615   -0.06972
  5 Cu   -0.00359    0.01868    0.05377
  6 Cu   -0.00607   -0.00826   -0.05059
  7 Cu   -0.02291   -0.01183   -0.06894
  8 Cu    0.00134   -0.00177   -0.00245
  9 Cu   -0.00205   -0.00475   -0.00125
 10 Cu   -0.00049    0.00135    0.00156
 11 Cu   -0.00156    0.00092   -0.00202
 12 Cu   -0.00117    0.00399   -0.00151
 13 Cu   -0.00820    0.00188    0.00874
 14 Cu   -0.00064   -0.00205    0.00777
 15 Cu    0.00381    0.00160    0.00326
 16 Cu   -0.00030    0.00394    0.04975
 17 Cu    0.00920   -0.00032    0.03941
 18 Cu    0.00629   -0.00065    0.03575
 19 Cu   -0.00999   -0.00062    0.04099
 20 Cu   -0.01532   -0.03990   -0.01014
 21 Cu   -0.00292    0.00924   -0.04527
 22 Cu   -0.01776    0.01726   -0.05545
 23 Cu    0.00307   -0.00205   -0.00261
 24 Cu   -0.00079    0.00092   -0.00073
 25 Cu    0.00346   -0.00555    0.00093
 26 Cu    0.00060   -0.00083    0.00075
 27 Cu   -0.00249    0.00459   -0.00069
 28 Cu   -0.00080   -0.00157    0.00508
 29 Cu    0.00218   -0.00401   -0.00058
 30 Cu    0.00190   -0.00255    0.05056
 31 Cu    0.00773    0.00028    0.04685
 32 Cu    0.00681    0.00222   -0.10081
 33 Cu    0.00609   -0.01722   -0.08567
 34 Cu   -0.00044   -0.00032    0.00010
 35 Cu    0.00224    0.00262   -0.00219
 36 Cu    0.00565    0.00044   -0.00094
 37 Cu    0.00311    0.00447   -0.00332
 38 Cu   -0.00302    0.00084    0.04159
 39 Cu    0.00253    0.00886    0.05637
 40 Cu   -0.00607   -0.00041   -0.07314
 41 Cu   -0.00003   -0.00959   -0.05409
 42 Cu    0.00492    0.00711   -0.02951
 43 Cu    0.00006   -0.00205    0.00432
 44 Cu    0.00012    0.00167   -0.00142
 45 Cu    0.00070   -0.00035   -0.00230
 46 Cu    0.00272   -0.00176    0.00048
 47 Cu    0.00379   -0.00190   -0.00195
 48 H     0.01706   -0.03043   -0.00382
 49 H     0.00168    0.01301   -0.03872
 50 H     0.02285    0.00293   -0.00351
 51 H     0.01711   -0.00276    0.00403
 52 H    -0.00526   -0.00398    0.01453
 53 H    -0.01614   -0.02648    0.00301
 54 H     0.00689    0.00301   -0.01391
 55 H    -0.00035    0.00438    0.00313
 56 H    -0.00119   -0.00379    0.00729
 57 H    -0.00388    0.01001   -0.00781
 58 H     0.00608    0.01114    0.03448
 59 H    -0.00214    0.00903   -0.00357
 60 H     0.00886   -0.00047    0.00051
 61 H     0.00623   -0.00503   -0.00896
 62 H    -0.01131   -0.01894   -0.00108
 63 H     0.00465   -0.00189   -0.05081
 64 H     0.00309    0.00346    0.00204
 65 H     0.00576   -0.01690    0.00431
 66 O    -0.00228    0.05424    0.02582
 67 O    -0.00572   -0.00349   -0.02380
 68 O     0.03552    0.01597    0.05498
 69 O    -0.04012    0.01138   -0.00026
 70 O     0.00008    0.06000   -0.02211
 71 O    -0.01924    0.00367    0.00609
 72 O     0.03310    0.00662    0.01047
 73 O    -0.03336    0.01082    0.00116
 74 Cu    0.00302   -0.00475    0.03706
 75 Cu   -0.00825    0.00070    0.05304
 76 Cu   -0.00212   -0.00535    0.04103
 77 Cu    0.00057    0.00251    0.03093
 78 Cu   -0.02276   -0.01644   -0.06410
 79 Cu   -0.00178    0.02065    0.04371
 80 Cu   -0.00536   -0.01873   -0.06819
 81 Cu   -0.02555   -0.00798   -0.07074
 82 Cu    0.00142   -0.00166   -0.00273
 83 Cu   -0.00074   -0.00166   -0.00751
 84 Cu   -0.00040   -0.00057   -0.00572
 85 Cu    0.00004   -0.00055   -0.00315
 86 Cu    0.00639    0.00416    0.00162
 87 Cu   -0.00024   -0.00214    0.01237
 88 Cu   -0.00417    0.00000    0.00371
 89 Cu    0.00218   -0.00247    0.00265
 90 Cu   -0.00068    0.00290    0.05022
 91 Cu    0.00968    0.00076    0.03931
 92 Cu    0.00500    0.00112    0.03650
 93 Cu   -0.00938   -0.00091    0.04413
 94 Cu   -0.01318   -0.03853   -0.00567
 95 Cu   -0.00059    0.01487   -0.05560
 96 Cu   -0.01860    0.01785   -0.07092
 97 Cu    0.00318   -0.00163   -0.00255
 98 Cu   -0.00009   -0.00115    0.00117
 99 Cu    0.00216   -0.00237    0.00155
100 Cu    0.00019   -0.00054    0.00768
101 Cu    0.00248    0.00200   -0.00348
102 Cu   -0.00140    0.00273    0.00184
103 Cu   -0.00022    0.00011   -0.00132
104 Cu    0.00020   -0.00150    0.05076
105 Cu    0.00783    0.00065    0.04389
106 Cu    0.01105    0.00014   -0.08766
107 Cu   -0.00019   -0.00789   -0.07888
108 Cu   -0.00122   -0.00327    0.00188
109 Cu    0.00116    0.00008    0.00018
110 Cu   -0.00285    0.00078    0.00333
111 Cu   -0.00095    0.00552   -0.00178
112 Cu   -0.00353    0.00138    0.04002
113 Cu    0.00059    0.00627    0.05519
114 Cu   -0.00744   -0.00963   -0.06839
115 Cu    0.00208   -0.00672   -0.06119
116 Cu    0.00186    0.00317   -0.02189
117 Cu    0.00279   -0.00282    0.00336
118 Cu   -0.00100    0.00380   -0.00603
119 Cu    0.00047   -0.00356   -0.00417
120 Cu   -0.00168    0.00392   -0.00080
121 Cu    0.00300   -0.00606   -0.00018
122 H     0.01225   -0.02782    0.00368
123 H    -0.00337   -0.00157   -0.02331
124 H    -0.03597    0.00155    0.00137
125 H     0.01563    0.01584   -0.00676
126 H    -0.00417    0.01249    0.02230
127 H    -0.00156    0.05274    0.01241
128 H     0.01395    0.05056    0.01869
129 H     0.00736   -0.01338    0.00505
130 H    -0.04439    0.03601   -0.02259
131 H     0.00598    0.00076   -0.02670
132 H     0.00216    0.01885    0.00900
133 H     0.01406   -0.00463    0.00302
134 H     0.00694    0.00466   -0.03886
135 H    -0.02622   -0.04469    0.00063
136 H    -0.00702   -0.00751    0.00059
137 H     0.01349    0.04434    0.03101
138 H    -0.00790    0.04431   -0.00915
139 O    -0.02151    0.02260    0.02783
140 O    -0.01471    0.03366   -0.02990
141 O    -0.00069    0.06326   -0.02430
142 O     0.01404   -0.05347   -0.03537
143 O    -0.00486   -0.00932    0.02627
144 O    -0.02566    0.01680    0.03820
145 O    -0.07378   -0.11048    0.00990
146 O    -0.01595   -0.12291   -0.01763
147 H    -0.00771    0.00359   -0.00570
148 H    -0.00548   -0.00058   -0.00557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145386    1.478913   14.201262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442480    3.693177   14.181999    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738217    1.479970   14.204220    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013020    3.696699   14.190535    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285523    4.444611   16.351182    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992306    2.200640   16.334387    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699419    4.444553   16.270173    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430679    2.200528   16.292793    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726273    5.930113   14.194968    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011102    8.147361   14.191029    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290520    5.909304   14.211510    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578303    8.153790   14.179135    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578732    6.656956   16.268710    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284766    8.855632   16.286294    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000516    6.654298   16.313393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294758    1.467765   14.184765    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579995    3.703121   14.187410    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166212    4.445370   16.258710    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582614    2.201028   16.309278    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157546    5.929208   14.183928    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440518    8.147089   14.183588    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717651    8.881906   16.275798    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430699    6.666784   16.306051    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143712    8.878621   16.273711    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348475    1.863408   19.728761    ( 0.0000,  0.0000,  0.0000)
  49 H      7.581548    2.587285   18.593571    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137927    2.340644   20.110450    ( 0.0000,  0.0000,  0.0000)
  51 H      3.092420    4.546546   19.676341    ( 0.0000,  0.0000,  0.0000)
  52 H      4.258589    4.513299   18.583765    ( 0.0000,  0.0000,  0.0000)
  53 H      0.892472    4.041989   19.670932    ( 0.0000,  0.0000,  0.0000)
  54 H      1.518802    4.936794   18.529354    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709227    1.429138   20.042981    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658119    3.180769   20.036482    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425026    6.201599   19.671638    ( 0.0000,  0.0000,  0.0000)
  58 H      7.574568    6.547389   18.570779    ( 0.0000,  0.0000,  0.0000)
  59 H      6.757171    6.651252   19.995089    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053057    9.040005   19.671140    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200037    8.901199   18.581108    ( 0.0000,  0.0000,  0.0000)
  62 H      0.785019    8.489109   19.707195    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345776    9.385267   18.549627    ( 0.0000,  0.0000,  0.0000)
  64 H      4.862513    5.943867   20.294093    ( 0.0000,  0.0000,  0.0000)
  65 H      4.858672    7.527565   20.272096    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685932    2.502631   19.597449    ( 0.0000,  0.0000,  0.0000)
  67 O      4.109722    4.446187   19.583346    ( 0.0000,  0.0000,  0.0000)
  68 O      1.328785    0.422698   19.559795    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152430    2.303988   20.427773    ( 0.0000,  0.0000,  0.0000)
  70 O      7.725537    6.604850   19.569851    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064978    8.968703   19.581699    ( 0.0000,  0.0000,  0.0000)
  72 O      1.476162    4.871249   19.542095    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367202    6.739968   20.631668    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854975    1.481142   14.198175    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147861    3.694108   14.186278    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446320    1.479977   14.205109    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724008    3.694868   14.182187    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996574    4.440079   16.333008    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697648    2.195201   16.328076    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414528    4.444181   16.250250    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138778    2.203994   16.296346    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438834    5.932532   14.191883    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722796    8.149682   14.190468    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004099    5.909091   14.211083    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290171    8.151925   14.182134    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290682    6.651320   16.280531    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998158    8.847730   16.295887    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713436    6.654564   16.311399    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005866    1.464814   14.185881    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292435    3.699428   14.180300    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878371    4.449165   16.279713    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.294445    2.194947   16.309859    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869015    5.927221   14.188825    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151782    8.148506   14.180257    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427868    8.881663   16.277431    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145752    6.672629   16.299996    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855398    8.884257   16.264670    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176418    1.610570   19.699058    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030929    2.730478   18.638157    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623224    2.525892   20.219092    ( 0.0000,  0.0000,  0.0000)
 125 H     10.092163    4.628667   19.911538    ( 0.0000,  0.0000,  0.0000)
 126 H     11.623011    4.545296   18.539702    ( 0.0000,  0.0000,  0.0000)
 127 H      8.614511    3.789474   19.997651    ( 0.0000,  0.0000,  0.0000)
 128 H     12.317860    1.606078   20.113798    ( 0.0000,  0.0000,  0.0000)
 129 H     12.014748    3.641317   19.892011    ( 0.0000,  0.0000,  0.0000)
 130 H      8.517961    5.504884   19.934347    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096013    7.049923   18.556178    ( 0.0000,  0.0000,  0.0000)
 132 H     13.825915    6.712264   20.081956    ( 0.0000,  0.0000,  0.0000)
 133 H     10.756278    8.904357   19.659976    ( 0.0000,  0.0000,  0.0000)
 134 H     11.917723    8.885066   18.580050    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538258    8.191320   19.687459    ( 0.0000,  0.0000,  0.0000)
 136 H      9.067784    9.105862   18.530128    ( 0.0000,  0.0000,  0.0000)
 137 H     12.348769    5.792964   20.027947    ( 0.0000,  0.0000,  0.0000)
 138 H     12.352470    7.509007   20.096259    ( 0.0000,  0.0000,  0.0000)
 139 O     15.234160    2.717473   19.624437    ( 0.0000,  0.0000,  0.0000)
 140 O     11.566501    4.569461   19.548287    ( 0.0000,  0.0000,  0.0000)
 141 O      9.037718    0.156749   19.545003    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639607    2.497071   20.450864    ( 0.0000,  0.0000,  0.0000)
 143 O     15.217095    7.000484   19.563616    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771337    8.883134   19.580867    ( 0.0000,  0.0000,  0.0000)
 145 O      9.102965    4.652058   20.276132    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832803    6.642969   20.440742    ( 0.0000,  0.0000,  0.0000)
 147 H      6.310714    2.928313   17.238081    ( 0.0000,  0.0000,  0.0000)
 148 H     14.007487    2.928483   17.219336    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:49:14  -5.17   +inf  -544.353336    2             
iter:   2  16:50:03  -6.06  -3.94  -544.353280    2             
iter:   3  16:50:52  -6.72  -4.01  -544.352969    2             
iter:   4  16:51:42  -6.04  -4.19  -544.353017    2             
iter:   5  16:52:31  -6.98  -4.36  -544.352930    2             
iter:   6  16:53:20  -6.91  -4.50  -544.352866    2             
iter:   7  16:54:10  -6.94  -4.62  -544.352853    2             
iter:   8  16:54:59  -7.50  -4.75  -544.352856    2             

Converged after 8 iterations.

Dipole moment: (93.759634, -16.286224, 0.982977) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.450338
Potential:     +915.335798
External:        +0.000000
XC:            -256.595747
Entropy (-ST):   -1.013581
Local:          +21.864222
--------------------------
Free energy:   -544.859647
Extrapolated:  -544.352856

Fermi level: -1.90829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02622    0.38241
  0   593     -1.98102    0.33711
  0   594     -1.89403    0.23220
  0   595     -1.87203    0.20517

  1   592     -2.03606    0.39103
  1   593     -2.02977    0.38558
  1   594     -1.98828    0.34498
  1   595     -1.86014    0.19095


No gap

Forces in eV/Ang:
  0 Cu    0.00133   -0.00797    0.03318
  1 Cu   -0.00881    0.00218    0.05360
  2 Cu    0.00088   -0.00636    0.03752
  3 Cu    0.00292    0.00250    0.03156
  4 Cu   -0.00523   -0.01540   -0.06923
  5 Cu   -0.00282    0.01731    0.05267
  6 Cu   -0.00667   -0.00774   -0.04864
  7 Cu   -0.02324   -0.01271   -0.06842
  8 Cu   -0.00112   -0.00114   -0.00060
  9 Cu   -0.00161   -0.00184   -0.00081
 10 Cu    0.00094    0.00206    0.00082
 11 Cu   -0.00076    0.00090   -0.00233
 12 Cu   -0.00095    0.00270   -0.00090
 13 Cu   -0.00467    0.00271    0.00567
 14 Cu   -0.00169   -0.00004    0.00453
 15 Cu    0.00015    0.00160    0.00173
 16 Cu   -0.00061    0.00512    0.04871
 17 Cu    0.00935   -0.00048    0.03858
 18 Cu    0.00613    0.00031    0.03480
 19 Cu   -0.01073   -0.00031    0.04002
 20 Cu   -0.01581   -0.04095   -0.01009
 21 Cu   -0.00354    0.00984   -0.04480
 22 Cu   -0.01672    0.01832   -0.05511
 23 Cu    0.00128   -0.00252   -0.00276
 24 Cu   -0.00019    0.00089   -0.00200
 25 Cu    0.00265   -0.00495   -0.00053
 26 Cu    0.00089   -0.00029    0.00065
 27 Cu   -0.00229    0.00244    0.00035
 28 Cu   -0.00012    0.00108    0.00267
 29 Cu   -0.00007   -0.00466   -0.00015
 30 Cu    0.00100   -0.00372    0.04908
 31 Cu    0.00778    0.00060    0.04516
 32 Cu    0.00532    0.00139   -0.10004
 33 Cu    0.00598   -0.01660   -0.08581
 34 Cu    0.00093    0.00148    0.00082
 35 Cu    0.00092    0.00082   -0.00163
 36 Cu    0.00492   -0.00019    0.00044
 37 Cu    0.00152    0.00370   -0.00349
 38 Cu   -0.00218    0.00163    0.04060
 39 Cu    0.00324    0.00921    0.05552
 40 Cu   -0.00535   -0.00120   -0.07356
 41 Cu   -0.00012   -0.01068   -0.05457
 42 Cu    0.00580    0.00832   -0.02895
 43 Cu    0.00147   -0.00264    0.00319
 44 Cu   -0.00026   -0.00040   -0.00193
 45 Cu   -0.00053   -0.00158   -0.00172
 46 Cu    0.00366   -0.00294    0.00115
 47 Cu    0.00315   -0.00020   -0.00158
 48 H     0.01245   -0.02123   -0.00323
 49 H     0.00035    0.00973   -0.03290
 50 H     0.02326    0.00223   -0.00559
 51 H     0.01147   -0.00194    0.00170
 52 H    -0.00578   -0.00322    0.01206
 53 H    -0.01324   -0.02131    0.00094
 54 H     0.00417    0.00017   -0.00017
 55 H     0.00156    0.00514    0.00288
 56 H     0.00053   -0.00528    0.00634
 57 H    -0.00446    0.01081   -0.00568
 58 H     0.00716    0.01019    0.03514
 59 H    -0.00441    0.00783   -0.00154
 60 H     0.00809   -0.00151   -0.00006
 61 H     0.00479   -0.00463   -0.00545
 62 H    -0.00822   -0.01395    0.00036
 63 H     0.00494    0.00016   -0.04694
 64 H    -0.00393   -0.00576   -0.00331
 65 H     0.00014   -0.00947   -0.00001
 66 O    -0.00521    0.03266    0.02294
 67 O     0.00273   -0.00382   -0.01636
 68 O     0.02330    0.00979    0.04865
 69 O    -0.03760    0.01129   -0.00196
 70 O    -0.00283    0.04383   -0.02725
 71 O    -0.01299   -0.00019    0.00291
 72 O     0.02390    0.00644   -0.00562
 73 O    -0.00989    0.01057    0.00764
 74 Cu    0.00317   -0.00564    0.03543
 75 Cu   -0.00868    0.00094    0.05242
 76 Cu   -0.00176   -0.00655    0.03908
 77 Cu    0.00129    0.00312    0.02928
 78 Cu   -0.02152   -0.01422   -0.06396
 79 Cu   -0.00084    0.01991    0.04243
 80 Cu   -0.00663   -0.01832   -0.06698
 81 Cu   -0.02464   -0.00797   -0.07060
 82 Cu   -0.00079   -0.00083    0.00042
 83 Cu    0.00033   -0.00072   -0.00682
 84 Cu    0.00157   -0.00017   -0.00203
 85 Cu    0.00052   -0.00108   -0.00315
 86 Cu    0.00539    0.00188   -0.00050
 87 Cu   -0.00090   -0.00140    0.00268
 88 Cu   -0.00230   -0.00022   -0.00270
 89 Cu    0.00119   -0.00380   -0.00408
 90 Cu   -0.00149    0.00347    0.04992
 91 Cu    0.01006    0.00115    0.03869
 92 Cu    0.00459    0.00184    0.03650
 93 Cu   -0.01008   -0.00112    0.04382
 94 Cu   -0.01315   -0.03928   -0.00616
 95 Cu   -0.00165    0.01453   -0.05542
 96 Cu   -0.01867    0.01846   -0.07070
 97 Cu    0.00224   -0.00116   -0.00362
 98 Cu   -0.00062   -0.00006    0.00184
 99 Cu    0.00121   -0.00262    0.00013
100 Cu    0.00012    0.00015    0.00633
101 Cu    0.00346    0.00126   -0.00326
102 Cu   -0.00176    0.00287   -0.00152
103 Cu   -0.00142   -0.00006   -0.00246
104 Cu    0.00014   -0.00200    0.04984
105 Cu    0.00782    0.00035    0.04280
106 Cu    0.01040   -0.00059   -0.08763
107 Cu   -0.00007   -0.00558   -0.07892
108 Cu   -0.00161   -0.00172    0.00226
109 Cu    0.00011   -0.00030    0.00118
110 Cu   -0.00377   -0.00008   -0.00028
111 Cu   -0.00030    0.00583   -0.00336
112 Cu   -0.00269    0.00257    0.03936
113 Cu    0.00077    0.00561    0.05477
114 Cu   -0.00737   -0.01244   -0.06854
115 Cu    0.00189   -0.00905   -0.06198
116 Cu    0.00228    0.00405   -0.02170
117 Cu    0.00363   -0.00213    0.00067
118 Cu   -0.00030    0.00201   -0.00472
119 Cu    0.00014   -0.00195   -0.00639
120 Cu    0.00026    0.00326   -0.00157
121 Cu    0.00382   -0.00230   -0.00111
122 H     0.00507   -0.01777    0.00080
123 H    -0.00139   -0.00056   -0.01685
124 H    -0.02946    0.00239    0.00246
125 H     0.00671    0.01470   -0.00333
126 H    -0.00228    0.01238    0.01751
127 H    -0.00354    0.04060    0.00894
128 H     0.01048    0.04006    0.01601
129 H     0.00717   -0.00859    0.00529
130 H    -0.03597    0.02904   -0.01591
131 H     0.00534    0.00160   -0.01690
132 H     0.00253    0.01551    0.00736
133 H     0.01840   -0.00547    0.00284
134 H     0.00656    0.00250   -0.03427
135 H    -0.02322   -0.03805    0.00054
136 H    -0.00686   -0.00594    0.00548
137 H     0.01109    0.03454    0.02487
138 H    -0.00461    0.03357   -0.00627
139 O    -0.00669    0.01593    0.01981
140 O    -0.00634    0.03443   -0.02344
141 O    -0.00070    0.05061   -0.02772
142 O     0.01364   -0.03605   -0.02041
143 O     0.00247   -0.00769    0.01293
144 O    -0.03501    0.00637    0.03264
145 O    -0.06943   -0.07142    0.00931
146 O    -0.01755   -0.09134   -0.01408
147 H    -0.00574    0.00331   -0.00505
148 H    -0.00371    0.00082   -0.00597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144554    1.479154   14.201420    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442609    3.693355   14.181585    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738070    1.480189   14.203740    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013280    3.696954   14.189776    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285303    4.444639   16.349915    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991987    2.201552   16.332795    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698611    4.444813   16.269373    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429188    2.200720   16.292340    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726040    5.930137   14.194689    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011273    8.147995   14.190347    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290846    5.909687   14.211203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579125    8.154130   14.179004    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579661    6.657302   16.268324    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285393    8.856324   16.284911    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000601    6.654524   16.312814    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295273    1.468592   14.184390    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580047    3.702938   14.187025    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165975    4.445153   16.258536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581586    2.201169   16.309138    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157839    5.928974   14.184005    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440235    8.146929   14.183570    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716961    8.882449   16.275947    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430522    6.666450   16.306753    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143271    8.879100   16.273820    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348566    1.865556   19.729259    ( 0.0000,  0.0000,  0.0000)
  49 H      7.582241    2.584131   18.592938    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137960    2.339353   20.106991    ( 0.0000,  0.0000,  0.0000)
  51 H      3.090224    4.546975   19.675553    ( 0.0000,  0.0000,  0.0000)
  52 H      4.256002    4.513800   18.585633    ( 0.0000,  0.0000,  0.0000)
  53 H      0.890866    4.042709   19.671606    ( 0.0000,  0.0000,  0.0000)
  54 H      1.516046    4.936293   18.529701    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708963    1.428532   20.042724    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657024    3.178773   20.036480    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425761    6.204890   19.671626    ( 0.0000,  0.0000,  0.0000)
  58 H      7.575952    6.542844   18.570462    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752481    6.648392   19.994698    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053001    9.037385   19.671521    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198894    8.899326   18.581504    ( 0.0000,  0.0000,  0.0000)
  62 H      0.783769    8.490332   19.707740    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344878    9.388304   18.549577    ( 0.0000,  0.0000,  0.0000)
  64 H      4.861215    5.942121   20.293322    ( 0.0000,  0.0000,  0.0000)
  65 H      4.859049    7.526036   20.271167    ( 0.0000,  0.0000,  0.0000)
  66 O      7.683729    2.500426   19.597443    ( 0.0000,  0.0000,  0.0000)
  67 O      4.107229    4.447204   19.583535    ( 0.0000,  0.0000,  0.0000)
  68 O      1.327837    0.424477   19.560371    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151685    2.303622   20.426345    ( 0.0000,  0.0000,  0.0000)
  70 O      7.724137    6.598408   19.569694    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064524    8.965372   19.581700    ( 0.0000,  0.0000,  0.0000)
  72 O      1.476206    4.873297   19.541850    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368621    6.737928   20.630285    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854481    1.481396   14.198749    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148345    3.693945   14.185801    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446214    1.479849   14.205654    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724227    3.694943   14.181584    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996913    4.440307   16.331955    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.697086    2.195326   16.327087    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414510    4.443892   16.250745    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137727    2.203404   16.295989    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439132    5.932759   14.191974    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722791    8.150392   14.190955    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004324    5.909649   14.210766    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290413    8.152192   14.182221    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291238    6.651263   16.280245    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997940    8.847939   16.295282    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713878    6.655270   16.311233    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005754    1.465263   14.185775    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292474    3.699526   14.180199    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878192    4.448826   16.278604    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293773    2.195099   16.309857    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869644    5.927197   14.188370    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152037    8.148520   14.180636    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427739    8.882309   16.277465    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146498    6.672994   16.300240    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855779    8.884997   16.264809    ( 0.0000,  0.0000,  0.0000)
 122 H      8.175470    1.608541   19.699642    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030240    2.732602   18.638498    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622686    2.527549   20.221374    ( 0.0000,  0.0000,  0.0000)
 125 H     10.075450    4.633845   19.918219    ( 0.0000,  0.0000,  0.0000)
 126 H     11.623682    4.552747   18.540069    ( 0.0000,  0.0000,  0.0000)
 127 H      8.606356    3.790029   20.000343    ( 0.0000,  0.0000,  0.0000)
 128 H     12.318589    1.608457   20.115116    ( 0.0000,  0.0000,  0.0000)
 129 H     12.014378    3.650523   19.892297    ( 0.0000,  0.0000,  0.0000)
 130 H      8.502731    5.511555   19.936064    ( 0.0000,  0.0000,  0.0000)
 131 H     15.095140    7.052678   18.556398    ( 0.0000,  0.0000,  0.0000)
 132 H     13.825387    6.713259   20.083796    ( 0.0000,  0.0000,  0.0000)
 133 H     10.757319    8.902911   19.660072    ( 0.0000,  0.0000,  0.0000)
 134 H     11.920081    8.883586   18.579696    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538629    8.188910   19.687168    ( 0.0000,  0.0000,  0.0000)
 136 H      9.068724    9.104361   18.530696    ( 0.0000,  0.0000,  0.0000)
 137 H     12.348416    5.791895   20.027922    ( 0.0000,  0.0000,  0.0000)
 138 H     12.353043    7.509667   20.097113    ( 0.0000,  0.0000,  0.0000)
 139 O     15.235746    2.720537   19.624452    ( 0.0000,  0.0000,  0.0000)
 140 O     11.568790    4.579330   19.550427    ( 0.0000,  0.0000,  0.0000)
 141 O      9.037562    0.153536   19.545675    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639757    2.499142   20.452653    ( 0.0000,  0.0000,  0.0000)
 143 O     15.218886    7.003217   19.564743    ( 0.0000,  0.0000,  0.0000)
 144 O     11.772249    8.882429   19.582071    ( 0.0000,  0.0000,  0.0000)
 145 O      9.090122    4.654292   20.281035    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833359    6.641754   20.442146    ( 0.0000,  0.0000,  0.0000)
 147 H      6.309963    2.929477   17.237546    ( 0.0000,  0.0000,  0.0000)
 148 H     14.007153    2.930421   17.218617    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:56:24  -4.16   +inf  -544.360131    3             
iter:   2  16:57:13  -5.05  -3.42  -544.357843    3             
iter:   3  16:58:03  -5.70  -3.52  -544.355448    3             
iter:   4  16:58:52  -5.39  -3.70  -544.354558    3             
iter:   5  16:59:41  -5.63  -3.85  -544.354300    2             
iter:   6  17:00:30  -6.26  -3.99  -544.354142    2             
iter:   7  17:01:20  -6.06  -4.12  -544.353918    2             
iter:   8  17:02:09  -6.74  -4.35  -544.353846    2             
iter:   9  17:02:58  -6.90  -4.49  -544.353821    2             
iter:  10  17:03:48  -6.92  -4.53  -544.353877    2             
iter:  11  17:04:37  -7.97  -4.69  -544.353865    1             

Converged after 11 iterations.

Dipole moment: (93.658504, -15.797418, 0.981237) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.804708
Potential:     +915.630077
External:        +0.000000
XC:            -256.543555
Entropy (-ST):   -1.013522
Local:          +21.871083
--------------------------
Free energy:   -544.860626
Extrapolated:  -544.353865

Fermi level: -1.90891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02676    0.38233
  0   593     -1.98189    0.33738
  0   594     -1.89474    0.23231
  0   595     -1.87259    0.20508

  1   592     -2.03671    0.39105
  1   593     -2.03040    0.38558
  1   594     -1.98900    0.34508
  1   595     -1.86065    0.19081


No gap

Forces in eV/Ang:
  0 Cu    0.00095   -0.00782    0.03439
  1 Cu   -0.00896    0.00223    0.05458
  2 Cu    0.00058   -0.00621    0.03835
  3 Cu    0.00256    0.00237    0.03259
  4 Cu   -0.00569   -0.01575   -0.07135
  5 Cu   -0.00369    0.01731    0.05347
  6 Cu   -0.00660   -0.00762   -0.05200
  7 Cu   -0.02330   -0.01203   -0.06978
  8 Cu    0.00385   -0.00272   -0.00335
  9 Cu   -0.00300   -0.00463   -0.00065
 10 Cu   -0.00052   -0.00008    0.00276
 11 Cu   -0.00322    0.00194   -0.00132
 12 Cu   -0.00097    0.00912    0.00363
 13 Cu   -0.00821   -0.00133    0.01221
 14 Cu    0.00280   -0.00085    0.00815
 15 Cu    0.00838    0.00186    0.00363
 16 Cu   -0.00045    0.00498    0.04953
 17 Cu    0.00975   -0.00064    0.03916
 18 Cu    0.00591    0.00024    0.03583
 19 Cu   -0.01087   -0.00041    0.04100
 20 Cu   -0.01538   -0.04048   -0.01049
 21 Cu   -0.00344    0.01076   -0.04630
 22 Cu   -0.01673    0.01837   -0.05626
 23 Cu    0.00442    0.00079   -0.00169
 24 Cu   -0.00175   -0.00086    0.00219
 25 Cu    0.00228   -0.00410    0.00006
 26 Cu   -0.00292   -0.00215   -0.00062
 27 Cu   -0.00573    0.00279    0.00363
 28 Cu   -0.00500   -0.00383    0.00981
 29 Cu    0.00149   -0.00288    0.00227
 30 Cu    0.00112   -0.00352    0.05012
 31 Cu    0.00813    0.00072    0.04590
 32 Cu    0.00593    0.00163   -0.10095
 33 Cu    0.00594   -0.01714   -0.08647
 34 Cu   -0.00404   -0.00424   -0.00090
 35 Cu    0.00298    0.00498   -0.00245
 36 Cu    0.00579    0.00078    0.00004
 37 Cu    0.00362    0.00455   -0.00072
 38 Cu   -0.00269    0.00144    0.04135
 39 Cu    0.00292    0.00927    0.05646
 40 Cu   -0.00554   -0.00117   -0.07336
 41 Cu   -0.00060   -0.01019   -0.05476
 42 Cu    0.00542    0.00844   -0.03045
 43 Cu   -0.00055   -0.00022    0.00276
 44 Cu    0.00172    0.00181   -0.00004
 45 Cu    0.00426   -0.00358   -0.00452
 46 Cu    0.00615    0.00106   -0.00149
 47 Cu    0.00578   -0.00392   -0.00093
 48 H     0.01484   -0.01763   -0.00383
 49 H    -0.00188    0.00912   -0.03069
 50 H     0.00085    0.00575    0.00227
 51 H    -0.01317    0.00411    0.00704
 52 H     0.00246    0.00236   -0.04142
 53 H     0.01923    0.02781    0.00086
 54 H     0.00853    0.01088   -0.02661
 55 H    -0.00657    0.00161    0.00159
 56 H    -0.00755    0.00912   -0.00192
 57 H     0.01772   -0.01237   -0.00235
 58 H     0.00364    0.00033    0.01019
 59 H     0.02041    0.00027   -0.01467
 60 H    -0.00623   -0.00180    0.00185
 61 H     0.00697   -0.00989   -0.02723
 62 H    -0.00138    0.00106   -0.00712
 63 H     0.00148   -0.00267   -0.01929
 64 H     0.01080    0.00711    0.00554
 65 H     0.01406   -0.02237    0.00668
 66 O     0.01674    0.01395    0.01119
 67 O     0.02194   -0.01590    0.03575
 68 O     0.03010   -0.00727    0.02443
 69 O     0.00393   -0.01234    0.01023
 70 O    -0.04345    0.10618    0.01074
 71 O    -0.00126    0.01237    0.02486
 72 O    -0.01666   -0.06524    0.02259
 73 O    -0.04127    0.00930   -0.00660
 74 Cu    0.00341   -0.00532    0.03578
 75 Cu   -0.00869    0.00102    0.05246
 76 Cu   -0.00110   -0.00640    0.03973
 77 Cu    0.00195    0.00320    0.02955
 78 Cu   -0.02126   -0.01551   -0.06595
 79 Cu   -0.00098    0.02029    0.04408
 80 Cu   -0.00590   -0.01846   -0.06937
 81 Cu   -0.02511   -0.00776   -0.07098
 82 Cu    0.00352   -0.00187   -0.00577
 83 Cu   -0.00013    0.00055   -0.00380
 84 Cu    0.00048    0.00189   -0.00786
 85 Cu   -0.00142    0.00107    0.00037
 86 Cu    0.00402    0.00528   -0.00145
 87 Cu    0.00493    0.00081    0.00772
 88 Cu   -0.00265    0.00276   -0.00452
 89 Cu    0.00297    0.00081   -0.00183
 90 Cu   -0.00184    0.00316    0.05011
 91 Cu    0.00963    0.00108    0.03912
 92 Cu    0.00493    0.00158    0.03652
 93 Cu   -0.01015   -0.00119    0.04387
 94 Cu   -0.01336   -0.03829   -0.00579
 95 Cu   -0.00154    0.01505   -0.05701
 96 Cu   -0.01835    0.01846   -0.07137
 97 Cu    0.00312   -0.00341   -0.00131
 98 Cu    0.00011   -0.00398   -0.00272
 99 Cu    0.00049   -0.00385    0.00171
100 Cu   -0.00081   -0.00123    0.00548
101 Cu    0.00113    0.00265   -0.00013
102 Cu    0.00077    0.00277   -0.00005
103 Cu   -0.00196   -0.00332   -0.00403
104 Cu   -0.00019   -0.00170    0.05015
105 Cu    0.00737    0.00031    0.04346
106 Cu    0.01044   -0.00060   -0.08830
107 Cu    0.00050   -0.00647   -0.07996
108 Cu   -0.00134   -0.00360    0.00133
109 Cu    0.00028    0.00054   -0.00041
110 Cu   -0.00416    0.00487    0.00392
111 Cu   -0.00101    0.00654   -0.00147
112 Cu   -0.00211    0.00243    0.03984
113 Cu    0.00131    0.00551    0.05494
114 Cu   -0.00659   -0.01179   -0.06927
115 Cu    0.00253   -0.00847   -0.06139
116 Cu    0.00341    0.00392   -0.02341
117 Cu    0.00201   -0.00221    0.00361
118 Cu   -0.00124    0.00236   -0.00725
119 Cu    0.00036   -0.00720   -0.00197
120 Cu   -0.00480    0.00186   -0.00239
121 Cu   -0.00015   -0.00895    0.00297
122 H    -0.00277   -0.00602    0.00612
123 H    -0.00011    0.00141   -0.00911
124 H    -0.01366    0.00845    0.00179
125 H     0.00582    0.01764   -0.00244
126 H    -0.00733    0.02721    0.08265
127 H    -0.01139    0.04124    0.01111
128 H     0.00654    0.04040    0.01560
129 H    -0.00495    0.01931    0.00067
130 H    -0.05281    0.03102   -0.02317
131 H     0.01330    0.00111    0.02861
132 H     0.00163    0.00593    0.01282
133 H     0.02088   -0.00692    0.00440
134 H    -0.00270    0.00231    0.02715
135 H    -0.03071   -0.05771    0.00378
136 H    -0.00752   -0.01190    0.01101
137 H     0.00241    0.01529    0.01513
138 H     0.01357   -0.00621    0.01493
139 O    -0.02160    0.01413    0.01396
140 O    -0.04897   -0.00752   -0.09444
141 O     0.00210    0.07971   -0.03657
142 O    -0.00710   -0.03405   -0.03799
143 O    -0.03812    0.01976   -0.04733
144 O    -0.02190    0.01033   -0.03709
145 O    -0.09512   -0.07926    0.00243
146 O    -0.02707   -0.01039   -0.02923
147 H    -0.00689    0.00264   -0.00486
148 H    -0.00534   -0.00312   -0.00386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.140703    1.480335   14.201347    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442615    3.694237   14.178997    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737054    1.481874   14.201168    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014037    3.698672   14.185739    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284095    4.445219   16.344058    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990208    2.206389   16.325975    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.694159    4.446328   16.265705    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.422619    2.202609   16.290106    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725178    5.930570   14.192608    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011933    8.150949   14.187047    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292481    5.911425   14.209546    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582607    8.155809   14.178376    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583503    6.659685   16.265416    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287802    8.860177   16.277678    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000611    6.655190   16.309296    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297477    1.472483   14.182758    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580338    3.702329   14.184873    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165164    4.444373   16.257715    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577242    2.201998   16.307380    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159338    5.928042   14.184477    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.438767    8.146723   14.182999    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.713452    8.885128   16.275811    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.429807    6.664804   16.309581    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.141362    8.881118   16.274102    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350095    1.877654   19.731793    ( 0.0000,  0.0000,  0.0000)
  49 H      7.584283    2.565443   18.590644    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136742    2.332139   20.091335    ( 0.0000,  0.0000,  0.0000)
  51 H      3.077800    4.549779   19.672872    ( 0.0000,  0.0000,  0.0000)
  52 H      4.243166    4.517532   18.591089    ( 0.0000,  0.0000,  0.0000)
  53 H      0.885291    4.049955   19.675579    ( 0.0000,  0.0000,  0.0000)
  54 H      1.502977    4.935656   18.531668    ( 0.0000,  0.0000,  0.0000)
  55 H      4.706379    1.424854   20.041313    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650715    3.168870   20.036222    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431499    6.222221   19.670954    ( 0.0000,  0.0000,  0.0000)
  58 H      7.582355    6.513550   18.567552    ( 0.0000,  0.0000,  0.0000)
  59 H      6.726984    6.630542   19.991460    ( 0.0000,  0.0000,  0.0000)
  60 H      3.050416    9.023684   19.674094    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192911    8.888464   18.581246    ( 0.0000,  0.0000,  0.0000)
  62 H      0.777667    8.498623   19.709276    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339850    9.404044   18.550631    ( 0.0000,  0.0000,  0.0000)
  64 H      4.855438    5.933889   20.290431    ( 0.0000,  0.0000,  0.0000)
  65 H      4.863099    7.516619   20.266217    ( 0.0000,  0.0000,  0.0000)
  66 O      7.674112    2.487278   19.595985    ( 0.0000,  0.0000,  0.0000)
  67 O      4.097006    4.451596   19.588018    ( 0.0000,  0.0000,  0.0000)
  68 O      1.324311    0.432767   19.561817    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149378    2.301019   20.419479    ( 0.0000,  0.0000,  0.0000)
  70 O      7.717016    6.568723   19.571999    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063366    8.948774   19.583740    ( 0.0000,  0.0000,  0.0000)
  72 O      1.475526    4.878535   19.540508    ( 0.0000,  0.0000,  0.0000)
  73 O      5.372125    6.726480   20.622602    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852490    1.482535   14.200917    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150541    3.693296   14.182807    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445324    1.479840   14.207520    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724935    3.695458   14.179030    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998987    4.441340   16.326572    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695351    2.196227   16.322727    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414068    4.442754   16.251640    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.133398    2.200757   16.293053    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440791    5.933967   14.192101    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722187    8.153440   14.193271    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005090    5.912132   14.209550    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291033    8.153451   14.183353    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293725    6.651228   16.278147    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996055    8.849928   16.291428    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.715382    6.658659   16.309282    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004604    1.467447   14.185899    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292243    3.699958   14.179902    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876541    4.447801   16.272523    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290404    2.196485   16.309037    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873270    5.927333   14.186249    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152959    8.149390   14.181414    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427013    8.885240   16.277294    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.149626    6.675640   16.300651    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857817    8.887787   16.265031    ( 0.0000,  0.0000,  0.0000)
 122 H      8.169407    1.595992   19.704211    ( 0.0000,  0.0000,  0.0000)
 123 H     15.026582    2.745017   18.640691    ( 0.0000,  0.0000,  0.0000)
 124 H     13.621525    2.537328   20.234380    ( 0.0000,  0.0000,  0.0000)
 125 H      9.982432    4.662551   19.954665    ( 0.0000,  0.0000,  0.0000)
 126 H     11.627412    4.596224   18.546338    ( 0.0000,  0.0000,  0.0000)
 127 H      8.559891    3.791486   20.014576    ( 0.0000,  0.0000,  0.0000)
 128 H     12.321955    1.621258   20.121481    ( 0.0000,  0.0000,  0.0000)
 129 H     12.010953    3.704090   19.892010    ( 0.0000,  0.0000,  0.0000)
 130 H      8.415046    5.547468   19.942306    ( 0.0000,  0.0000,  0.0000)
 131 H     15.092279    7.067168   18.559487    ( 0.0000,  0.0000,  0.0000)
 132 H     13.822305    6.718549   20.095179    ( 0.0000,  0.0000,  0.0000)
 133 H     10.763577    8.893945   19.661139    ( 0.0000,  0.0000,  0.0000)
 134 H     11.931410    8.875879   18.581201    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538638    8.169609   19.686083    ( 0.0000,  0.0000,  0.0000)
 136 H      9.071742    9.092741   18.531593    ( 0.0000,  0.0000,  0.0000)
 137 H     12.345143    5.785275   20.026981    ( 0.0000,  0.0000,  0.0000)
 138 H     12.356991    7.511844   20.103314    ( 0.0000,  0.0000,  0.0000)
 139 O     15.242965    2.738803   19.626520    ( 0.0000,  0.0000,  0.0000)
 140 O     11.576682    4.629162   19.556983    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036769    0.138850   19.549627    ( 0.0000,  0.0000,  0.0000)
 142 O     12.638145    2.511648   20.461625    ( 0.0000,  0.0000,  0.0000)
 143 O     15.225525    7.019065   19.566541    ( 0.0000,  0.0000,  0.0000)
 144 O     11.777090    8.878395   19.584451    ( 0.0000,  0.0000,  0.0000)
 145 O      9.019931    4.662473   20.307065    ( 0.0000,  0.0000,  0.0000)
 146 O     12.836512    6.639528   20.449498    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306964    2.934296   17.235229    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005792    2.938648   17.215562    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:02  -2.70   +inf  -544.461440    3             
iter:   2  17:06:52  -3.82  -2.79  -544.411711    3             
iter:   3  17:07:41  -4.29  -2.90  -544.391242    3             
iter:   4  17:08:30  -3.90  -2.97  -544.370564    3             
iter:   5  17:09:20  -4.38  -3.13  -544.353873    3             
iter:   6  17:10:09  -4.78  -3.31  -544.350063    3             
iter:   7  17:10:58  -4.87  -3.43  -544.347959    3             
iter:   8  17:11:48  -5.07  -3.67  -544.347929    2             
iter:   9  17:12:37  -5.24  -3.71  -544.346263    2             
iter:  10  17:13:26  -6.17  -4.00  -544.346160    2             
iter:  11  17:14:15  -5.94  -3.99  -544.346542    2             
iter:  12  17:15:05  -6.03  -4.04  -544.346454    2             
iter:  13  17:15:54  -6.64  -4.16  -544.346247    2             
iter:  14  17:16:43  -6.52  -4.35  -544.346131    2             
iter:  15  17:17:33  -7.11  -4.46  -544.346135    2             
iter:  16  17:18:22  -7.37  -4.63  -544.346156    2             
iter:  17  17:19:11  -7.75  -4.79  -544.346147    2             

Converged after 17 iterations.

Dipole moment: (93.248076, -13.112744, 0.972438) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.746859
Potential:     +914.752162
External:        +0.000000
XC:            -256.697086
Entropy (-ST):   -1.013331
Local:          +21.852303
--------------------------
Free energy:   -544.852813
Extrapolated:  -544.346147

Fermi level: -1.91241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02989    0.38200
  0   593     -1.98647    0.33856
  0   594     -1.89868    0.23286
  0   595     -1.87559    0.20448

  1   592     -2.04023    0.39106
  1   593     -2.03420    0.38584
  1   594     -1.99309    0.34571
  1   595     -1.86349    0.19003


No gap

Forces in eV/Ang:
  0 Cu    0.00085   -0.00723    0.03309
  1 Cu   -0.00849    0.00261    0.05226
  2 Cu   -0.00019   -0.00607    0.03775
  3 Cu    0.00208    0.00285    0.03126
  4 Cu   -0.00699   -0.01518   -0.08383
  5 Cu   -0.00766    0.01755    0.05275
  6 Cu   -0.00460   -0.00683   -0.06738
  7 Cu   -0.02190   -0.00829   -0.07783
  8 Cu    0.02284   -0.00748   -0.00892
  9 Cu   -0.00489   -0.01177    0.00517
 10 Cu   -0.00313   -0.00688    0.01628
 11 Cu   -0.01135    0.00662    0.01076
 12 Cu    0.00216    0.02479    0.01534
 13 Cu   -0.02046   -0.01658    0.02658
 14 Cu    0.02294   -0.00667    0.01159
 15 Cu    0.03494   -0.00631    0.00587
 16 Cu   -0.00007    0.00455    0.04755
 17 Cu    0.00978   -0.00043    0.03851
 18 Cu    0.00573   -0.00019    0.03389
 19 Cu   -0.01024   -0.00087    0.03928
 20 Cu   -0.01088   -0.03887   -0.01494
 21 Cu   -0.00194    0.01478   -0.05580
 22 Cu   -0.01532    0.01969   -0.06171
 23 Cu    0.01652    0.01037    0.00729
 24 Cu   -0.00650   -0.00809    0.02076
 25 Cu    0.00113   -0.00031    0.00259
 26 Cu   -0.01650   -0.00997   -0.00832
 27 Cu   -0.01748   -0.00601    0.02284
 28 Cu   -0.02762   -0.01859    0.02636
 29 Cu    0.00396    0.01280    0.00240
 30 Cu    0.00232   -0.00294    0.04891
 31 Cu    0.00856    0.00037    0.04496
 32 Cu    0.00969    0.00271   -0.10682
 33 Cu    0.00413   -0.01764   -0.09243
 34 Cu   -0.02508   -0.02229   -0.00741
 35 Cu    0.00744    0.02218   -0.00311
 36 Cu    0.00027    0.00299   -0.00225
 37 Cu    0.01720    0.01067    0.01218
 38 Cu   -0.00333    0.00127    0.04017
 39 Cu    0.00194    0.00871    0.05505
 40 Cu   -0.00943   -0.00258   -0.07279
 41 Cu   -0.00212   -0.00857   -0.05871
 42 Cu    0.00300    0.00958   -0.03887
 43 Cu   -0.00857    0.00763   -0.00387
 44 Cu    0.01015    0.00787    0.00944
 45 Cu    0.02115   -0.00805   -0.01217
 46 Cu    0.01304    0.02352   -0.01535
 47 Cu    0.00949   -0.00882    0.00172
 48 H    -0.01224    0.05332   -0.01295
 49 H    -0.01458    0.02930   -0.07070
 50 H    -0.03133    0.03313    0.02489
 51 H    -0.01087    0.01373    0.04014
 52 H     0.03808    0.00478   -0.08338
 53 H     0.03392    0.03270    0.01550
 54 H     0.03901    0.04273   -0.15442
 55 H    -0.02024    0.00219    0.00764
 56 H    -0.02125    0.08232   -0.03346
 57 H     0.03784   -0.03964   -0.00549
 58 H     0.02074   -0.01598    0.01214
 59 H     0.09257   -0.00914   -0.01020
 60 H     0.03384    0.00538    0.00547
 61 H     0.01377   -0.01538    0.00428
 62 H     0.00897    0.01593   -0.03818
 63 H    -0.00228   -0.03023    0.02512
 64 H     0.00085   -0.04278   -0.00718
 65 H     0.00200    0.02250   -0.00536
 66 O     0.04730   -0.08808    0.02737
 67 O     0.02046   -0.02694    0.01804
 68 O     0.05524   -0.00434    0.00932
 69 O     0.06448   -0.12857    0.04735
 70 O    -0.26850    0.28397   -0.00855
 71 O    -0.05558    0.03743   -0.01871
 72 O    -0.04846   -0.09100    0.13737
 73 O     0.04375    0.02011    0.00010
 74 Cu    0.00309   -0.00508    0.03687
 75 Cu   -0.00854    0.00034    0.05176
 76 Cu   -0.00119   -0.00569    0.04038
 77 Cu    0.00114    0.00216    0.02974
 78 Cu   -0.02010   -0.02052   -0.07302
 79 Cu   -0.00261    0.02127    0.04787
 80 Cu   -0.00314   -0.01882   -0.07697
 81 Cu   -0.02734   -0.00809   -0.06962
 82 Cu    0.01679   -0.00473   -0.03005
 83 Cu   -0.00528    0.00613    0.01234
 84 Cu   -0.00118    0.00702   -0.02919
 85 Cu   -0.00751    0.00848    0.00995
 86 Cu   -0.01659    0.01522    0.01044
 87 Cu    0.00715    0.01205    0.02761
 88 Cu   -0.00220    0.00899   -0.01189
 89 Cu    0.01875    0.02895    0.01509
 90 Cu   -0.00077    0.00340    0.04926
 91 Cu    0.00928    0.00070    0.03859
 92 Cu    0.00524    0.00120    0.03531
 93 Cu   -0.00926   -0.00068    0.04362
 94 Cu   -0.01463   -0.03434   -0.00237
 95 Cu   -0.00019    0.01839   -0.06113
 96 Cu   -0.01757    0.01988   -0.07318
 97 Cu    0.00187   -0.00957    0.00021
 98 Cu    0.00313   -0.01554   -0.02806
 99 Cu   -0.00025   -0.00721   -0.00105
100 Cu   -0.00633   -0.00637   -0.00867
101 Cu   -0.01230    0.01206    0.00561
102 Cu    0.01092    0.00159    0.02118
103 Cu   -0.00563   -0.02112    0.00683
104 Cu   -0.00011   -0.00192    0.05036
105 Cu    0.00752    0.00054    0.04258
106 Cu    0.00781   -0.00189   -0.09020
107 Cu    0.00140   -0.01051   -0.08611
108 Cu   -0.00040   -0.01145   -0.01089
109 Cu    0.00260    0.00630   -0.01072
110 Cu    0.01044    0.01465    0.02338
111 Cu   -0.00062    0.00355    0.01010
112 Cu   -0.00296    0.00176    0.03933
113 Cu    0.00099    0.00660    0.05472
114 Cu   -0.00360   -0.00930   -0.07328
115 Cu    0.00462   -0.00561   -0.05807
116 Cu    0.00768    0.00475   -0.02977
117 Cu   -0.00931   -0.00064    0.00830
118 Cu   -0.00394    0.00137   -0.01699
119 Cu    0.00592   -0.01309    0.01284
120 Cu   -0.01340   -0.01598    0.00165
121 Cu   -0.00974   -0.01823    0.01720
122 H    -0.02769    0.04841    0.01478
123 H     0.02461    0.00656    0.07297
124 H    -0.05166    0.02486    0.01268
125 H     0.22060   -0.02853   -0.06816
126 H    -0.01245    0.04465    0.11364
127 H     0.02829    0.01961    0.01527
128 H    -0.00836    0.05658    0.02215
129 H    -0.03045    0.03371   -0.00759
130 H    -0.02977    0.00671   -0.04246
131 H     0.03225   -0.00536    0.05130
132 H     0.01210   -0.02004    0.01514
133 H     0.01104   -0.00187   -0.00832
134 H    -0.04057    0.00811    0.10886
135 H     0.07455    0.12170   -0.00916
136 H    -0.01414   -0.02028    0.10492
137 H    -0.01364   -0.00806   -0.00401
138 H     0.06473   -0.10924    0.07106
139 O    -0.04602   -0.08027   -0.05285
140 O    -0.10145   -0.04740   -0.11341
141 O    -0.09767   -0.07941   -0.12540
142 O     0.05169   -0.07279   -0.08265
143 O    -0.05392    0.05248   -0.08089
144 O     0.02045    0.01848   -0.10904
145 O    -0.14492   -0.08679    0.25579
146 O    -0.09582    0.15288   -0.04824
147 H    -0.00860   -0.00303   -0.00532
148 H    -0.01129   -0.01826    0.00192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143527    1.479469   14.201401    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442611    3.693591   14.180894    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737799    1.480639   14.203053    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013482    3.697413   14.188699    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284981    4.444794   16.348352    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991512    2.202843   16.330974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697422    4.445218   16.268394    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427435    2.201224   16.291744    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725810    5.930253   14.194134    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011449    8.148783   14.189466    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291282    5.910151   14.210761    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580054    8.154578   14.178836    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580686    6.657938   16.267548    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286036    8.857353   16.282980    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000604    6.654702   16.311875    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295861    1.469631   14.183954    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580125    3.702776   14.186451    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165759    4.444945   16.258317    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580427    2.201390   16.308669    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158239    5.928725   14.184131    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439843    8.146874   14.183418    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716025    8.883164   16.275910    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.430331    6.666010   16.307508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142761    8.879638   16.273895    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348974    1.868785   19.729935    ( 0.0000,  0.0000,  0.0000)
  49 H      7.582786    2.579143   18.592326    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137635    2.337427   20.102813    ( 0.0000,  0.0000,  0.0000)
  51 H      3.086908    4.547724   19.674838    ( 0.0000,  0.0000,  0.0000)
  52 H      4.252576    4.514796   18.587089    ( 0.0000,  0.0000,  0.0000)
  53 H      0.889378    4.044643   19.672667    ( 0.0000,  0.0000,  0.0000)
  54 H      1.512558    4.936123   18.530226    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708274    1.427550   20.042348    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655340    3.176130   20.036411    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427293    6.209516   19.671447    ( 0.0000,  0.0000,  0.0000)
  58 H      7.577661    6.535025   18.569685    ( 0.0000,  0.0000,  0.0000)
  59 H      6.745675    6.643628   19.993834    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052311    9.033728   19.672208    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197297    8.896427   18.581436    ( 0.0000,  0.0000,  0.0000)
  62 H      0.782140    8.492545   19.708150    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343536    9.392505   18.549858    ( 0.0000,  0.0000,  0.0000)
  64 H      4.859673    5.939924   20.292550    ( 0.0000,  0.0000,  0.0000)
  65 H      4.860130    7.523522   20.269846    ( 0.0000,  0.0000,  0.0000)
  66 O      7.681162    2.496917   19.597054    ( 0.0000,  0.0000,  0.0000)
  67 O      4.104501    4.448376   19.584732    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326896    0.426690   19.560757    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151069    2.302927   20.424512    ( 0.0000,  0.0000,  0.0000)
  70 O      7.722237    6.590485   19.570309    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064215    8.960942   19.582244    ( 0.0000,  0.0000,  0.0000)
  72 O      1.476024    4.874695   19.541492    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369556    6.734873   20.628234    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853950    1.481700   14.199327    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148931    3.693772   14.185002    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445977    1.479847   14.206152    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724416    3.695080   14.180903    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997466    4.440583   16.330518    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696623    2.195566   16.325923    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414392    4.443589   16.250984    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136572    2.202697   16.295205    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439574    5.933081   14.192008    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722630    8.151205   14.191573    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004528    5.910312   14.210442    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290578    8.152528   14.182523    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291902    6.651253   16.279685    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997436    8.848470   16.294253    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714279    6.656175   16.310712    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005447    1.465846   14.185808    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292412    3.699641   14.180120    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877751    4.448553   16.276980    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292874    2.195469   16.309638    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870612    5.927234   14.187804    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152283    8.148752   14.180844    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427545    8.883091   16.277420    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147333    6.673700   16.300350    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856323    8.885741   16.264868    ( 0.0000,  0.0000,  0.0000)
 122 H      8.173851    1.605191   19.700861    ( 0.0000,  0.0000,  0.0000)
 123 H     15.029264    2.735916   18.639083    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622376    2.530159   20.224845    ( 0.0000,  0.0000,  0.0000)
 125 H     10.050622    4.641507   19.927946    ( 0.0000,  0.0000,  0.0000)
 126 H     11.624678    4.564352   18.541742    ( 0.0000,  0.0000,  0.0000)
 127 H      8.593954    3.790418   20.004142    ( 0.0000,  0.0000,  0.0000)
 128 H     12.319487    1.611874   20.116815    ( 0.0000,  0.0000,  0.0000)
 129 H     12.013464    3.664820   19.892221    ( 0.0000,  0.0000,  0.0000)
 130 H      8.479327    5.521141   19.937730    ( 0.0000,  0.0000,  0.0000)
 131 H     15.094376    7.056546   18.557223    ( 0.0000,  0.0000,  0.0000)
 132 H     13.824564    6.714671   20.086834    ( 0.0000,  0.0000,  0.0000)
 133 H     10.758990    8.900518   19.660357    ( 0.0000,  0.0000,  0.0000)
 134 H     11.923105    8.881529   18.580098    ( 0.0000,  0.0000,  0.0000)
 135 H      8.538631    8.183758   19.686878    ( 0.0000,  0.0000,  0.0000)
 136 H      9.069529    9.101259   18.530935    ( 0.0000,  0.0000,  0.0000)
 137 H     12.347543    5.790128   20.027671    ( 0.0000,  0.0000,  0.0000)
 138 H     12.354097    7.510248   20.098768    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237673    2.725413   19.625004    ( 0.0000,  0.0000,  0.0000)
 140 O     11.570897    4.592631   19.552177    ( 0.0000,  0.0000,  0.0000)
 141 O      9.037351    0.149616   19.546730    ( 0.0000,  0.0000,  0.0000)
 142 O     12.639327    2.502480   20.455047    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220658    7.007447   19.565223    ( 0.0000,  0.0000,  0.0000)
 144 O     11.773541    8.881352   19.582706    ( 0.0000,  0.0000,  0.0000)
 145 O      9.071387    4.656475   20.287983    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834201    6.641160   20.444108    ( 0.0000,  0.0000,  0.0000)
 147 H      6.309162    2.930763   17.236928    ( 0.0000,  0.0000,  0.0000)
 148 H     14.006789    2.932616   17.217801    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:20:36  -2.92   +inf  -544.500949    4             
iter:   2  17:21:26  -3.66  -2.74  -544.440421    3             
iter:   3  17:22:15  -4.35  -2.86  -544.385096    3             
iter:   4  17:23:04  -4.17  -3.10  -544.369103    3             
iter:   5  17:23:54  -4.47  -3.25  -544.360585    2             
iter:   6  17:24:43  -5.00  -3.33  -544.357631    3             
iter:   7  17:25:32  -5.12  -3.48  -544.355843    3             
iter:   8  17:26:21  -5.21  -3.75  -544.356278    2             
iter:   9  17:27:11  -5.79  -3.90  -544.356277    2             
iter:  10  17:28:00  -5.85  -3.80  -544.355285    2             
iter:  11  17:28:49  -6.30  -4.15  -544.355127    2             
iter:  12  17:29:39  -6.29  -4.24  -544.354964    2             
iter:  13  17:30:28  -6.26  -4.17  -544.355012    2             
iter:  14  17:31:17  -6.61  -4.36  -544.355096    2             
iter:  15  17:32:07  -6.99  -4.57  -544.355028    2             
iter:  16  17:32:56  -7.52  -4.85  -544.355029    2             

Converged after 16 iterations.

Dipole moment: (93.557237, -15.101549, 0.979401) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.718541
Potential:     +915.559149
External:        +0.000000
XC:            -256.550492
Entropy (-ST):   -1.013443
Local:          +21.861576
--------------------------
Free energy:   -544.861751
Extrapolated:  -544.355029

Fermi level: -1.90960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02738    0.38228
  0   593     -1.98284    0.33766
  0   594     -1.89553    0.23245
  0   595     -1.87311    0.20489

  1   592     -2.03739    0.39105
  1   593     -2.03119    0.38567
  1   594     -1.98984    0.34524
  1   595     -1.86117    0.19062


No gap

Forces in eV/Ang:
  0 Cu    0.00092   -0.00739    0.03330
  1 Cu   -0.00856    0.00267    0.05396
  2 Cu   -0.00007   -0.00602    0.03729
  3 Cu    0.00205    0.00302    0.03178
  4 Cu   -0.00603   -0.01519   -0.07401
  5 Cu   -0.00532    0.01847    0.05360
  6 Cu   -0.00523   -0.00747   -0.05526
  7 Cu   -0.02190   -0.01001   -0.07164
  8 Cu    0.00874   -0.00279   -0.00445
  9 Cu   -0.00365   -0.00653    0.00338
 10 Cu   -0.00148    0.00014    0.00761
 11 Cu   -0.00560    0.00309    0.00396
 12 Cu   -0.00169    0.01176    0.00294
 13 Cu   -0.01235   -0.00329    0.01494
 14 Cu    0.00775   -0.00326    0.00822
 15 Cu    0.01616    0.00165    0.00466
 16 Cu   -0.00037    0.00454    0.04926
 17 Cu    0.00957   -0.00062    0.03893
 18 Cu    0.00571   -0.00011    0.03494
 19 Cu   -0.01055   -0.00094    0.04005
 20 Cu   -0.01318   -0.03998   -0.01135
 21 Cu   -0.00240    0.01078   -0.04848
 22 Cu   -0.01681    0.01786   -0.05691
 23 Cu    0.00729    0.00123    0.00313
 24 Cu   -0.00251   -0.00261    0.00796
 25 Cu    0.00223   -0.00448    0.00247
 26 Cu   -0.00463   -0.00309   -0.00263
 27 Cu   -0.00952    0.00064    0.00495
 28 Cu   -0.01051   -0.00777    0.01285
 29 Cu    0.00223   -0.00067   -0.00117
 30 Cu    0.00177   -0.00301    0.04974
 31 Cu    0.00809    0.00064    0.04633
 32 Cu    0.00807    0.00271   -0.10113
 33 Cu    0.00525   -0.01677   -0.08713
 34 Cu   -0.00846   -0.00762   -0.00205
 35 Cu    0.00407    0.00880   -0.00216
 36 Cu    0.00517    0.00164   -0.00102
 37 Cu    0.00748    0.00728    0.00193
 38 Cu   -0.00328    0.00130    0.04042
 39 Cu    0.00218    0.00861    0.05518
 40 Cu   -0.00757   -0.00198   -0.07267
 41 Cu   -0.00086   -0.01016   -0.05573
 42 Cu    0.00416    0.00777   -0.03222
 43 Cu   -0.00325    0.00058    0.00292
 44 Cu    0.00290    0.00331    0.00348
 45 Cu    0.00848   -0.00333   -0.00606
 46 Cu    0.00676    0.00493   -0.00615
 47 Cu    0.00603   -0.00516    0.00048
 48 H     0.00787   -0.00118   -0.00688
 49 H    -0.00573    0.01701   -0.04182
 50 H    -0.00673    0.01395    0.01053
 51 H    -0.01158    0.00665    0.01602
 52 H     0.01326    0.00251   -0.05349
 53 H     0.02364    0.02785    0.00449
 54 H     0.01938    0.01989   -0.06037
 55 H    -0.01018    0.00306    0.00360
 56 H    -0.01023    0.02808   -0.00984
 57 H     0.02278   -0.02167   -0.00315
 58 H     0.00774   -0.00100    0.01151
 59 H     0.04605   -0.00295   -0.01324
 60 H     0.00450    0.00204    0.00272
 61 H     0.00941   -0.01006   -0.01920
 62 H     0.00159    0.00356   -0.01545
 63 H     0.00097   -0.01177   -0.00765
 64 H     0.00918   -0.00553    0.00268
 65 H     0.01040   -0.00853    0.00450
 66 O     0.03146   -0.01007    0.01986
 67 O     0.01585   -0.01779    0.02382
 68 O     0.03200   -0.00035    0.02304
 69 O     0.01100   -0.04432    0.01571
 70 O    -0.06927    0.10779    0.01604
 71 O    -0.02145    0.01392    0.01144
 72 O    -0.02758   -0.06997    0.05509
 73 O    -0.01667    0.01861   -0.00457
 74 Cu    0.00348   -0.00524    0.03605
 75 Cu   -0.00814    0.00098    0.05154
 76 Cu   -0.00148   -0.00587    0.04047
 77 Cu    0.00133    0.00281    0.02988
 78 Cu   -0.02163   -0.01808   -0.06639
 79 Cu   -0.00216    0.02081    0.04744
 80 Cu   -0.00442   -0.01868   -0.07053
 81 Cu   -0.02617   -0.00801   -0.06887
 82 Cu    0.00819   -0.00307   -0.01309
 83 Cu   -0.00245   -0.00000   -0.00027
 84 Cu   -0.00139    0.00184   -0.01414
 85 Cu   -0.00258    0.00226    0.00271
 86 Cu    0.00002    0.00835    0.00356
 87 Cu    0.00424    0.00297    0.01759
 88 Cu   -0.00371    0.00306   -0.00219
 89 Cu    0.00813    0.00918    0.00723
 90 Cu   -0.00090    0.00329    0.04891
 91 Cu    0.00948    0.00050    0.03802
 92 Cu    0.00545    0.00152    0.03516
 93 Cu   -0.00932   -0.00124    0.04292
 94 Cu   -0.01370   -0.03716   -0.00395
 95 Cu   -0.00022    0.01615   -0.05747
 96 Cu   -0.01798    0.01845   -0.07119
 97 Cu    0.00300   -0.00383   -0.00058
 98 Cu    0.00028   -0.00613   -0.00868
 99 Cu    0.00112   -0.00441    0.00193
100 Cu   -0.00317   -0.00279    0.00248
101 Cu   -0.00233    0.00439    0.00189
102 Cu    0.00313    0.00261    0.00861
103 Cu   -0.00124   -0.00708   -0.00064
104 Cu    0.00013   -0.00181    0.04949
105 Cu    0.00753    0.00086    0.04251
106 Cu    0.00939   -0.00055   -0.08783
107 Cu    0.00004   -0.00887   -0.07987
108 Cu   -0.00156   -0.00601   -0.00156
109 Cu    0.00183    0.00228   -0.00240
110 Cu    0.00012    0.00582    0.01018
111 Cu    0.00009    0.00561    0.00271
112 Cu   -0.00286    0.00197    0.03959
113 Cu    0.00118    0.00597    0.05436
114 Cu   -0.00583   -0.00979   -0.06874
115 Cu    0.00301   -0.00638   -0.05889
116 Cu    0.00387    0.00382   -0.02421
117 Cu   -0.00134   -0.00172    0.00547
118 Cu   -0.00180    0.00418   -0.00940
119 Cu    0.00235   -0.00771    0.00116
120 Cu   -0.00704   -0.00266   -0.00249
121 Cu   -0.00220   -0.01150    0.00503
122 H    -0.00876    0.01027    0.00829
123 H     0.00679    0.00111    0.01164
124 H    -0.02449    0.01103    0.00309
125 H     0.04510    0.00283   -0.01480
126 H    -0.00802    0.02609    0.09117
127 H     0.00255    0.03143    0.00849
128 H     0.00264    0.04346    0.01668
129 H    -0.01317    0.02487   -0.00415
130 H    -0.04260    0.02436   -0.02890
131 H     0.01916   -0.00223    0.03383
132 H     0.00123   -0.00167    0.01350
133 H     0.01824   -0.00457    0.00113
134 H    -0.01417    0.00531    0.04834
135 H    -0.00260   -0.00832    0.00033
136 H    -0.01004   -0.01280    0.03482
137 H    -0.00097    0.00729    0.00980
138 H     0.02718   -0.03340    0.02935
139 O    -0.03174   -0.00991   -0.00177
140 O    -0.03351   -0.01273   -0.09091
141 O    -0.01968    0.03957   -0.06109
142 O     0.01175   -0.05303   -0.04895
143 O    -0.04024    0.03132   -0.05346
144 O    -0.00752    0.00981   -0.04973
145 O    -0.10262   -0.07589    0.01541
146 O    -0.03835    0.03681   -0.02940
147 H    -0.00747    0.00069   -0.00559
148 H    -0.00707   -0.00766   -0.00221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143385    1.479146   14.200865    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442329    3.692883   14.180623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737615    1.481057   14.203102    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013110    3.697524   14.187861    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284540    4.445042   16.346564    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989982    2.203480   16.331516    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696735    4.444630   16.269039    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427187    2.201523   16.292501    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726261    5.929493   14.193641    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011690    8.148832   14.189207    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292089    5.909438   14.210275    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580516    8.154431   14.178637    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580708    6.658325   16.266329    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286098    8.857804   16.282518    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000873    6.653767   16.310646    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296082    1.470021   14.184078    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580591    3.702665   14.185507    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166837    4.444434   16.258830    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580489    2.202033   16.307886    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158900    5.927862   14.184668    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439814    8.146533   14.183119    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715860    8.882986   16.275668    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431267    6.664955   16.308196    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143497    8.879685   16.274434    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350108    1.865053   19.728459    ( 0.0000,  0.0000,  0.0000)
  49 H      7.580943    2.586528   18.590344    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138478    2.340854   20.101690    ( 0.0000,  0.0000,  0.0000)
  51 H      3.087044    4.547428   19.676278    ( 0.0000,  0.0000,  0.0000)
  52 H      4.250466    4.513381   18.586213    ( 0.0000,  0.0000,  0.0000)
  53 H      0.890327    4.041565   19.671728    ( 0.0000,  0.0000,  0.0000)
  54 H      1.514046    4.933844   18.529559    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708830    1.429916   20.042791    ( 0.0000,  0.0000,  0.0000)
  56 H      4.653997    3.178014   20.036625    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427310    6.209444   19.670755    ( 0.0000,  0.0000,  0.0000)
  58 H      7.580059    6.548398   18.572693    ( 0.0000,  0.0000,  0.0000)
  59 H      6.744211    6.651814   19.994179    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052972    9.032822   19.672142    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198955    8.895414   18.581197    ( 0.0000,  0.0000,  0.0000)
  62 H      0.784730    8.491550   19.708132    ( 0.0000,  0.0000,  0.0000)
  63 H      1.347155    9.390259   18.549573    ( 0.0000,  0.0000,  0.0000)
  64 H      4.859738    5.938573   20.290756    ( 0.0000,  0.0000,  0.0000)
  65 H      4.857054    7.523278   20.269494    ( 0.0000,  0.0000,  0.0000)
  66 O      7.679912    2.501045   19.596143    ( 0.0000,  0.0000,  0.0000)
  67 O      4.104219    4.448586   19.583714    ( 0.0000,  0.0000,  0.0000)
  68 O      1.329304    0.425830   19.560444    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150625    2.304051   20.424213    ( 0.0000,  0.0000,  0.0000)
  70 O      7.722025    6.603626   19.572343    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064692    8.960348   19.581962    ( 0.0000,  0.0000,  0.0000)
  72 O      1.476129    4.871788   19.542043    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368756    6.734951   20.629032    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854161    1.481436   14.198834    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149369    3.693060   14.183477    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445938    1.479686   14.205420    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724726    3.694628   14.180352    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.998698    4.441122   16.329939    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.696140    2.195400   16.327123    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413879    4.442742   16.250766    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137093    2.201821   16.294659    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440609    5.932877   14.191336    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722616    8.151046   14.191833    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005138    5.910051   14.210206    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290575    8.152333   14.183644    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292898    6.651425   16.279294    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996933    8.849416   16.294693    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714532    6.656168   16.310121    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004980    1.465457   14.186229    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292712    3.699425   14.180009    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877327    4.447833   16.276480    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292720    2.196497   16.308914    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.872041    5.926751   14.187767    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152589    8.149269   14.179469    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427979    8.882987   16.276768    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147847    6.673973   16.299747    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.857416    8.885014   16.264033    ( 0.0000,  0.0000,  0.0000)
 122 H      8.171191    1.608538   19.697793    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030881    2.732201   18.638476    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622323    2.530154   20.223645    ( 0.0000,  0.0000,  0.0000)
 125 H     10.051974    4.642719   19.928248    ( 0.0000,  0.0000,  0.0000)
 126 H     11.626257    4.565958   18.542186    ( 0.0000,  0.0000,  0.0000)
 127 H      8.590250    3.794871   20.004112    ( 0.0000,  0.0000,  0.0000)
 128 H     12.317527    1.613982   20.118517    ( 0.0000,  0.0000,  0.0000)
 129 H     12.014858    3.665413   19.893236    ( 0.0000,  0.0000,  0.0000)
 130 H      8.478772    5.525424   19.938529    ( 0.0000,  0.0000,  0.0000)
 131 H     15.096049    7.057195   18.556878    ( 0.0000,  0.0000,  0.0000)
 132 H     13.823697    6.715784   20.088510    ( 0.0000,  0.0000,  0.0000)
 133 H     10.757692    8.899979   19.660394    ( 0.0000,  0.0000,  0.0000)
 134 H     11.921623    8.882575   18.581299    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534012    8.189126   19.683848    ( 0.0000,  0.0000,  0.0000)
 136 H      9.065838    9.106176   18.528564    ( 0.0000,  0.0000,  0.0000)
 137 H     12.347095    5.789936   20.027323    ( 0.0000,  0.0000,  0.0000)
 138 H     12.354222    7.510017   20.099945    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237925    2.720792   19.623973    ( 0.0000,  0.0000,  0.0000)
 140 O     11.571403    4.592547   19.553174    ( 0.0000,  0.0000,  0.0000)
 141 O      9.034424    0.155318   19.542071    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640503    2.502497   20.455052    ( 0.0000,  0.0000,  0.0000)
 143 O     15.221163    7.007875   19.564607    ( 0.0000,  0.0000,  0.0000)
 144 O     11.771237    8.881431   19.582984    ( 0.0000,  0.0000,  0.0000)
 145 O      9.068433    4.658471   20.288948    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834321    6.643220   20.444414    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306772    2.932366   17.234986    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005479    2.933723   17.216242    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:34:21  -4.19   +inf  -544.363652    3             
iter:   2  17:35:10  -5.04  -3.43  -544.361184    3             
iter:   3  17:36:00  -5.75  -3.51  -544.358395    2             
iter:   4  17:36:49  -5.49  -3.73  -544.357552    3             
iter:   5  17:37:38  -5.81  -3.94  -544.357207    2             
iter:   6  17:38:27  -6.33  -4.07  -544.357121    2             
iter:   7  17:39:17  -6.29  -4.17  -544.357046    2             
iter:   8  17:40:06  -6.90  -4.40  -544.356985    2             
iter:   9  17:40:55  -6.66  -4.53  -544.356945    2             
iter:  10  17:41:44  -7.46  -4.72  -544.356965    2             

Converged after 10 iterations.

Dipole moment: (93.549509, -15.260036, 0.980921) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.491325
Potential:     +915.358345
External:        +0.000000
XC:            -256.583425
Entropy (-ST):   -1.013337
Local:          +21.866109
--------------------------
Free energy:   -544.863633
Extrapolated:  -544.356965

Fermi level: -1.90882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02682    0.38248
  0   593     -1.98189    0.33748
  0   594     -1.89490    0.23263
  0   595     -1.87231    0.20486

  1   592     -2.03651    0.39096
  1   593     -2.03042    0.38568
  1   594     -1.98927    0.34547
  1   595     -1.86050    0.19076


No gap

Forces in eV/Ang:
  0 Cu    0.00186   -0.00735    0.03440
  1 Cu   -0.00731    0.00233    0.05421
  2 Cu   -0.00025   -0.00613    0.03913
  3 Cu    0.00248    0.00265    0.03300
  4 Cu   -0.00612   -0.01649   -0.07626
  5 Cu   -0.00476    0.01707    0.05376
  6 Cu   -0.00512   -0.00842   -0.05805
  7 Cu   -0.02177   -0.01039   -0.07092
  8 Cu    0.00910   -0.00526    0.00013
  9 Cu   -0.00143   -0.00441    0.00289
 10 Cu   -0.00001   -0.00609    0.00790
 11 Cu   -0.00333    0.00076    0.00683
 12 Cu    0.00061    0.01099    0.00619
 13 Cu   -0.00714   -0.01109    0.00986
 14 Cu    0.01095   -0.00124    0.00144
 15 Cu    0.01261   -0.00559    0.00137
 16 Cu    0.00073    0.00464    0.04862
 17 Cu    0.00997   -0.00038    0.03862
 18 Cu    0.00661   -0.00002    0.03552
 19 Cu   -0.00922   -0.00066    0.04032
 20 Cu   -0.01300   -0.03978   -0.01196
 21 Cu   -0.00136    0.01225   -0.05157
 22 Cu   -0.01525    0.01944   -0.05981
 23 Cu    0.00580    0.00672    0.00402
 24 Cu   -0.00369   -0.00277    0.00851
 25 Cu    0.00061    0.00169   -0.00059
 26 Cu   -0.00888   -0.00376   -0.00315
 27 Cu   -0.00633   -0.00110    0.00971
 28 Cu   -0.00999   -0.00700    0.01180
 29 Cu    0.00097    0.00876    0.00204
 30 Cu    0.00283   -0.00296    0.04974
 31 Cu    0.00861    0.00028    0.04552
 32 Cu    0.00651    0.00211   -0.10336
 33 Cu    0.00445   -0.01740   -0.08910
 34 Cu   -0.01175   -0.01045   -0.00212
 35 Cu    0.00315    0.00880    0.00064
 36 Cu   -0.00281    0.00316    0.00156
 37 Cu    0.00531    0.00041    0.00694
 38 Cu   -0.00349    0.00141    0.04189
 39 Cu    0.00241    0.00889    0.05666
 40 Cu   -0.00928   -0.00225   -0.06928
 41 Cu   -0.00056   -0.00958   -0.05529
 42 Cu    0.00350    0.00851   -0.03230
 43 Cu   -0.00465    0.00657   -0.00277
 44 Cu    0.00427    0.00297    0.00648
 45 Cu    0.00939   -0.00399   -0.00649
 46 Cu    0.00404    0.01360   -0.00801
 47 Cu    0.00129   -0.00303   -0.00138
 48 H     0.01433   -0.01447   -0.00446
 49 H    -0.00231    0.01334    0.00258
 50 H    -0.04050    0.00782    0.01870
 51 H    -0.02297    0.00827    0.01346
 52 H     0.01463    0.00391   -0.07364
 53 H     0.01480    0.01581    0.00809
 54 H     0.01636    0.01526   -0.01866
 55 H    -0.01724   -0.02167   -0.00933
 56 H    -0.00468    0.01917   -0.00876
 57 H     0.01781   -0.01775   -0.00271
 58 H    -0.00156    0.00609   -0.03057
 59 H     0.04159    0.00029   -0.00919
 60 H     0.00103    0.00167   -0.00153
 61 H     0.00471   -0.00982   -0.01050
 62 H     0.00349    0.00488   -0.01622
 63 H     0.00339   -0.01158   -0.01272
 64 H     0.04264    0.03705    0.02128
 65 H     0.03248   -0.03810    0.02197
 66 O     0.00242   -0.00318   -0.03115
 67 O     0.03029   -0.01830    0.05907
 68 O     0.02393   -0.00659    0.02765
 69 O     0.06571    0.00245    0.01948
 70 O    -0.07401    0.02680    0.05515
 71 O    -0.00420    0.01259    0.00790
 72 O    -0.02380   -0.03953    0.00637
 73 O    -0.07505   -0.00052   -0.05249
 74 Cu    0.00265   -0.00520    0.03591
 75 Cu   -0.00905    0.00079    0.05226
 76 Cu   -0.00175   -0.00566    0.03965
 77 Cu    0.00062    0.00258    0.02924
 78 Cu   -0.02015   -0.01779   -0.07208
 79 Cu   -0.00251    0.02134    0.04045
 80 Cu   -0.00376   -0.01946   -0.07119
 81 Cu   -0.02459   -0.00905   -0.07070
 82 Cu    0.00485   -0.00139   -0.00921
 83 Cu   -0.00234    0.00535    0.01070
 84 Cu    0.00159    0.00410   -0.00849
 85 Cu   -0.00309    0.00465    0.00833
 86 Cu   -0.00921    0.00864    0.00448
 87 Cu    0.00347    0.00400    0.00984
 88 Cu    0.00229    0.00710   -0.00544
 89 Cu    0.00525    0.01088    0.00412
 90 Cu   -0.00173    0.00343    0.05017
 91 Cu    0.00880    0.00076    0.03997
 92 Cu    0.00468    0.00150    0.03566
 93 Cu   -0.01007   -0.00110    0.04388
 94 Cu   -0.01234   -0.03662   -0.00253
 95 Cu    0.00086    0.01630   -0.05989
 96 Cu   -0.01765    0.01965   -0.07104
 97 Cu   -0.00062   -0.00602    0.00381
 98 Cu    0.00421   -0.00727   -0.01218
 99 Cu    0.00043   -0.00304    0.00084
100 Cu   -0.00146   -0.00237   -0.00441
101 Cu   -0.00654    0.00670    0.00420
102 Cu    0.00869   -0.00139    0.01019
103 Cu   -0.00113   -0.00938    0.00378
104 Cu   -0.00062   -0.00203    0.05101
105 Cu    0.00701    0.00062    0.04397
106 Cu    0.00843   -0.00269   -0.08613
107 Cu   -0.00067   -0.00913   -0.08606
108 Cu    0.00191   -0.00461   -0.00401
109 Cu   -0.00015    0.00236   -0.00408
110 Cu    0.00572    0.00834    0.00869
111 Cu    0.00025   -0.00224    0.00380
112 Cu   -0.00300    0.00187    0.03902
113 Cu    0.00065    0.00610    0.05418
114 Cu   -0.00719   -0.01163   -0.07218
115 Cu    0.00460   -0.00747   -0.06287
116 Cu    0.00435    0.00479   -0.02817
117 Cu   -0.00555    0.00007    0.00410
118 Cu   -0.00195   -0.00261   -0.00277
119 Cu    0.00167   -0.00713    0.00498
120 Cu   -0.00547   -0.00535   -0.00038
121 Cu   -0.00737   -0.00642    0.00023
122 H     0.00138    0.00087    0.00498
123 H     0.00261   -0.00158   -0.00990
124 H     0.00949   -0.00070   -0.00688
125 H    -0.05249    0.00423    0.01726
126 H    -0.01158    0.02414    0.10262
127 H    -0.01878   -0.00929   -0.00659
128 H    -0.00396   -0.00148   -0.00187
129 H    -0.01083    0.00908    0.00027
130 H    -0.01986    0.00219   -0.01069
131 H     0.01488   -0.00017    0.02166
132 H     0.02746    0.00420   -0.00171
133 H    -0.01470    0.00112   -0.00357
134 H    -0.01427    0.00543    0.02636
135 H     0.01327    0.02826   -0.00403
136 H    -0.00499   -0.00312   -0.03828
137 H     0.01800    0.04456    0.03204
138 H     0.00539    0.01042    0.01053
139 O    -0.03019    0.01290    0.01768
140 O    -0.06607    0.01550   -0.10517
141 O    -0.01739    0.00709    0.04144
142 O    -0.02083    0.01490   -0.01777
143 O    -0.02770    0.01148   -0.03729
144 O     0.02296    0.01352   -0.02856
145 O    -0.03015    0.04144   -0.03668
146 O    -0.07678   -0.07399   -0.02521
147 H    -0.00194   -0.00250   -0.00202
148 H    -0.00366   -0.00774    0.00120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143817    1.478688   14.199283    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441345    3.691589   14.180409    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737127    1.481836   14.203781    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011883    3.698280   14.186906    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283767    4.446072   16.343725    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986677    2.204065   16.333281    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.696017    4.443420   16.270217    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427822    2.202005   16.294066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727151    5.928886   14.193048    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011708    8.149163   14.189714    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293109    5.908597   14.209325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580396    8.154248   14.178206    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579745    6.659207   16.264829    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285050    8.858786   16.282380    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000944    6.653363   16.307735    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295464    1.470374   14.183915    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581542    3.703669   14.183710    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167983    4.444053   16.260882    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581442    2.203459   16.307407    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158798    5.926922   14.185230    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439803    8.146445   14.183086    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715951    8.882899   16.274861    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432422    6.664436   16.308591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144335    8.879874   16.275471    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353350    1.860582   19.727544    ( 0.0000,  0.0000,  0.0000)
  49 H      7.576088    2.594350   18.588069    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137897    2.345673   20.102094    ( 0.0000,  0.0000,  0.0000)
  51 H      3.084585    4.548575   19.680805    ( 0.0000,  0.0000,  0.0000)
  52 H      4.246218    4.512506   18.581554    ( 0.0000,  0.0000,  0.0000)
  53 H      0.889522    4.036985   19.672273    ( 0.0000,  0.0000,  0.0000)
  54 H      1.515118    4.931522   18.530404    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708301    1.430888   20.042714    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651748    3.180318   20.036548    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427706    6.211305   19.669136    ( 0.0000,  0.0000,  0.0000)
  58 H      7.583606    6.569871   18.575720    ( 0.0000,  0.0000,  0.0000)
  59 H      6.739919    6.663485   19.995947    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053801    9.029829   19.672330    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200942    8.890918   18.580845    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788466    8.491531   19.706746    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352967    9.387762   18.549032    ( 0.0000,  0.0000,  0.0000)
  64 H      4.861815    5.936097   20.288510    ( 0.0000,  0.0000,  0.0000)
  65 H      4.853873    7.520054   20.269358    ( 0.0000,  0.0000,  0.0000)
  66 O      7.678346    2.505589   19.592597    ( 0.0000,  0.0000,  0.0000)
  67 O      4.104729    4.447898   19.583529    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333736    0.425363   19.562379    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149876    2.306008   20.423638    ( 0.0000,  0.0000,  0.0000)
  70 O      7.718257    6.618526   19.575981    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063647    8.957966   19.581102    ( 0.0000,  0.0000,  0.0000)
  72 O      1.473411    4.868509   19.540317    ( 0.0000,  0.0000,  0.0000)
  73 O      5.365732    6.734050   20.626963    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855152    1.481211   14.196646    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149706    3.692524   14.182011    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445822    1.479988   14.203181    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724757    3.694526   14.180143    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.999949    4.442711   16.330123    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695513    2.195704   16.330646    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412911    4.441679   16.250106    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138682    2.201760   16.294275    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.441984    5.932229   14.190642    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722709    8.150545   14.191390    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005574    5.909583   14.209653    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289816    8.152071   14.185168    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293394    6.652646   16.278870    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996418    8.851542   16.297559    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714721    6.655715   16.309536    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004121    1.464721   14.186447    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292851    3.699693   14.179276    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877185    4.447104   16.276212    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292322    2.198280   16.308697    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873462    5.926051   14.188076    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152805    8.150237   14.176695    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428702    8.882795   16.276307    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.148143    6.674112   16.298376    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.858997    8.883760   16.262669    ( 0.0000,  0.0000,  0.0000)
 122 H      8.167888    1.613580   19.695012    ( 0.0000,  0.0000,  0.0000)
 123 H     15.033270    2.726613   18.639223    ( 0.0000,  0.0000,  0.0000)
 124 H     13.623706    2.532214   20.224102    ( 0.0000,  0.0000,  0.0000)
 125 H     10.035935    4.648608   19.933614    ( 0.0000,  0.0000,  0.0000)
 126 H     11.630090    4.576243   18.546295    ( 0.0000,  0.0000,  0.0000)
 127 H      8.577196    3.801449   20.002331    ( 0.0000,  0.0000,  0.0000)
 128 H     12.313989    1.617703   20.121085    ( 0.0000,  0.0000,  0.0000)
 129 H     12.014261    3.675270   19.893721    ( 0.0000,  0.0000,  0.0000)
 130 H      8.463438    5.538836   19.935442    ( 0.0000,  0.0000,  0.0000)
 131 H     15.099443    7.060601   18.556549    ( 0.0000,  0.0000,  0.0000)
 132 H     13.823008    6.718714   20.093134    ( 0.0000,  0.0000,  0.0000)
 133 H     10.757084    8.898444   19.660464    ( 0.0000,  0.0000,  0.0000)
 134 H     11.919023    8.883856   18.583185    ( 0.0000,  0.0000,  0.0000)
 135 H      8.528982    8.199026   19.679000    ( 0.0000,  0.0000,  0.0000)
 136 H      9.060771    9.113890   18.522244    ( 0.0000,  0.0000,  0.0000)
 137 H     12.346051    5.792226   20.028587    ( 0.0000,  0.0000,  0.0000)
 138 H     12.354905    7.511048   20.103836    ( 0.0000,  0.0000,  0.0000)
 139 O     15.236442    2.715304   19.625541    ( 0.0000,  0.0000,  0.0000)
 140 O     11.572319    4.601128   19.553323    ( 0.0000,  0.0000,  0.0000)
 141 O      9.033287    0.163279   19.537267    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640976    2.506385   20.456397    ( 0.0000,  0.0000,  0.0000)
 143 O     15.222567    7.011105   19.563337    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768980    8.881925   19.584468    ( 0.0000,  0.0000,  0.0000)
 145 O      9.052806    4.664938   20.292143    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831097    6.642702   20.445935    ( 0.0000,  0.0000,  0.0000)
 147 H      6.302916    2.934564   17.232033    ( 0.0000,  0.0000,  0.0000)
 148 H     14.002732    2.934932   17.214225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:43:09  -3.72   +inf  -544.374730    3             
iter:   2  17:43:59  -4.67  -3.23  -544.368472    3             
iter:   3  17:44:48  -5.36  -3.31  -544.362244    2             
iter:   4  17:45:37  -4.72  -3.51  -544.360942    3             
iter:   5  17:46:27  -5.59  -3.71  -544.359436    3             
iter:   6  17:47:16  -5.67  -3.87  -544.358992    2             
iter:   7  17:48:05  -5.85  -4.00  -544.359052    2             
iter:   8  17:48:54  -6.43  -4.13  -544.358932    2             
iter:   9  17:49:44  -6.32  -4.28  -544.358839    2             
iter:  10  17:50:33  -7.10  -4.41  -544.358780    2             
iter:  11  17:51:22  -7.25  -4.50  -544.358799    2             
iter:  12  17:52:12  -7.04  -4.62  -544.358804    2             
iter:  13  17:53:01  -7.84  -4.80  -544.358786    2             

Converged after 13 iterations.

Dipole moment: (93.701369, -15.244929, 0.981506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.252842
Potential:     +915.157131
External:        +0.000000
XC:            -256.623512
Entropy (-ST):   -1.013139
Local:          +21.867006
--------------------------
Free energy:   -544.865356
Extrapolated:  -544.358786

Fermi level: -1.90887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02744    0.38299
  0   593     -1.98161    0.33712
  0   594     -1.89506    0.23277
  0   595     -1.87226    0.20475

  1   592     -2.03648    0.39089
  1   593     -2.03057    0.38577
  1   594     -1.98950    0.34567
  1   595     -1.86056    0.19077


No gap

Forces in eV/Ang:
  0 Cu    0.00108   -0.00735    0.03264
  1 Cu   -0.00874    0.00269    0.05301
  2 Cu    0.00027   -0.00597    0.03668
  3 Cu    0.00242    0.00320    0.03051
  4 Cu   -0.00719   -0.01657   -0.07842
  5 Cu   -0.00270    0.01669    0.05163
  6 Cu   -0.00695   -0.00866   -0.05876
  7 Cu   -0.02316   -0.01015   -0.06980
  8 Cu    0.00242   -0.00493    0.01420
  9 Cu    0.00234    0.00380    0.00719
 10 Cu    0.00171   -0.00965    0.00362
 11 Cu    0.00249   -0.00497    0.01201
 12 Cu    0.00394    0.00273    0.01015
 13 Cu    0.01062   -0.00938    0.00175
 14 Cu    0.01543    0.00588   -0.00167
 15 Cu    0.00112   -0.00947   -0.00547
 16 Cu   -0.00083    0.00471    0.04770
 17 Cu    0.00959   -0.00046    0.03825
 18 Cu    0.00558    0.00008    0.03386
 19 Cu   -0.01079   -0.00108    0.03909
 20 Cu   -0.01464   -0.03932   -0.01277
 21 Cu   -0.00225    0.01242   -0.05623
 22 Cu   -0.01360    0.02138   -0.06382
 23 Cu   -0.00206    0.00577    0.00603
 24 Cu   -0.00337   -0.00419   -0.00006
 25 Cu   -0.00175    0.00696   -0.00248
 26 Cu   -0.00725   -0.00096   -0.00370
 27 Cu    0.00105   -0.00550    0.02063
 28 Cu   -0.00036   -0.00659    0.01617
 29 Cu    0.00098    0.00936    0.01138
 30 Cu    0.00158   -0.00304    0.04937
 31 Cu    0.00776    0.00033    0.04482
 32 Cu    0.00463    0.00146   -0.10422
 33 Cu    0.00462   -0.01696   -0.09354
 34 Cu   -0.00722   -0.00606    0.00281
 35 Cu   -0.00237   -0.00083    0.01086
 36 Cu   -0.00706    0.00550   -0.01202
 37 Cu   -0.00232   -0.00216    0.00116
 38 Cu   -0.00261    0.00132    0.03918
 39 Cu    0.00262    0.00821    0.05471
 40 Cu   -0.00945   -0.00272   -0.06649
 41 Cu   -0.00039   -0.00986   -0.05579
 42 Cu    0.00395    0.00782   -0.03229
 43 Cu    0.00094    0.00959   -0.00308
 44 Cu    0.00242   -0.00054    0.00650
 45 Cu    0.00756   -0.00472   -0.00281
 46 Cu    0.00108    0.01421   -0.01078
 47 Cu   -0.00161    0.00085   -0.00659
 48 H    -0.01313    0.01758    0.01020
 49 H     0.00529   -0.00808   -0.01657
 50 H    -0.04635   -0.00830    0.01199
 51 H     0.08098   -0.00601   -0.01144
 52 H    -0.00399   -0.00655    0.04519
 53 H     0.01281    0.02892   -0.00888
 54 H     0.00767    0.00813   -0.09604
 55 H     0.00210   -0.00177   -0.00518
 56 H    -0.00547    0.01996   -0.01743
 57 H     0.00184   -0.00481    0.00191
 58 H    -0.02797   -0.00904   -0.06679
 59 H    -0.00029   -0.01357   -0.00591
 60 H    -0.05863    0.00959   -0.00908
 61 H    -0.01224   -0.00403   -0.00365
 62 H    -0.01314   -0.01079    0.00503
 63 H     0.00484   -0.00085    0.06007
 64 H     0.01015    0.00098   -0.00011
 65 H    -0.01954    0.03348   -0.01172
 66 O    -0.03885    0.03368    0.01199
 67 O    -0.07735    0.00853   -0.04377
 68 O     0.01675    0.00635   -0.07454
 69 O     0.04812   -0.02679    0.02236
 70 O    -0.00186   -0.01346    0.05308
 71 O     0.09233    0.01534    0.01575
 72 O     0.00137   -0.02922    0.11793
 73 O     0.03446   -0.02175    0.02229
 74 Cu    0.00334   -0.00503    0.03505
 75 Cu   -0.00830    0.00081    0.05081
 76 Cu   -0.00159   -0.00607    0.03922
 77 Cu    0.00154    0.00260    0.02816
 78 Cu   -0.01828   -0.01710   -0.07648
 79 Cu   -0.00144    0.02160    0.03172
 80 Cu   -0.00421   -0.02089   -0.07087
 81 Cu   -0.02378   -0.00957   -0.07279
 82 Cu   -0.00336    0.00035    0.00505
 83 Cu   -0.00249    0.00740    0.01860
 84 Cu    0.00729    0.00154    0.00727
 85 Cu   -0.00020    0.00034    0.01265
 86 Cu   -0.01603    0.00360   -0.00177
 87 Cu   -0.00017    0.00272   -0.01116
 88 Cu    0.00550    0.01314   -0.00771
 89 Cu   -0.00634    0.00850   -0.00049
 90 Cu   -0.00102    0.00310    0.04797
 91 Cu    0.00980    0.00047    0.03740
 92 Cu    0.00536    0.00154    0.03465
 93 Cu   -0.00955   -0.00119    0.04246
 94 Cu   -0.01172   -0.03598   -0.00241
 95 Cu    0.00122    0.01528   -0.06216
 96 Cu   -0.01607    0.01948   -0.07359
 97 Cu   -0.00722   -0.00227    0.00647
 98 Cu    0.00470   -0.00374   -0.00660
 99 Cu    0.00052   -0.00064    0.00223
100 Cu    0.00221    0.00176   -0.00847
101 Cu   -0.00446    0.00435    0.00246
102 Cu    0.01107   -0.00923   -0.00494
103 Cu   -0.00296   -0.00618    0.00141
104 Cu   -0.00007   -0.00159    0.04929
105 Cu    0.00765    0.00077    0.04159
106 Cu    0.00689   -0.00382   -0.08523
107 Cu   -0.00009   -0.00896   -0.09143
108 Cu    0.00604    0.00003    0.00060
109 Cu   -0.00043   -0.00345    0.00261
110 Cu    0.00307    0.01146    0.00652
111 Cu    0.00379   -0.00757   -0.00311
112 Cu   -0.00275    0.00236    0.03839
113 Cu    0.00091    0.00597    0.05373
114 Cu   -0.00796   -0.01309   -0.07411
115 Cu    0.00557   -0.00848   -0.06609
116 Cu    0.00548    0.00567   -0.03010
117 Cu   -0.00774    0.00593    0.00242
118 Cu    0.00097   -0.01026    0.01007
119 Cu   -0.00005   -0.00529   -0.00164
120 Cu   -0.00663   -0.01058   -0.00021
121 Cu   -0.01803    0.00315    0.00360
122 H     0.03528   -0.03445   -0.00830
123 H    -0.00954    0.01017   -0.00706
124 H    -0.03409   -0.01896   -0.00142
125 H    -0.09604    0.01053    0.02618
126 H    -0.01340    0.01411   -0.01838
127 H    -0.01424   -0.02375   -0.00192
128 H     0.02870    0.04172    0.00943
129 H    -0.01214    0.00219   -0.00565
130 H     0.01801   -0.03648    0.02694
131 H    -0.00356    0.00400   -0.01525
132 H    -0.02500   -0.01607    0.00183
133 H    -0.07113    0.01250    0.00232
134 H    -0.00348    0.00440    0.01571
135 H     0.03017    0.03531    0.01412
136 H     0.00914   -0.00019    0.00604
137 H    -0.02756   -0.02770   -0.01094
138 H    -0.02546    0.02263   -0.00380
139 O     0.02284   -0.02335   -0.00435
140 O    -0.11286    0.01452    0.02867
141 O    -0.03815   -0.00646   -0.00307
142 O    -0.01964   -0.02007   -0.04638
143 O    -0.01411   -0.02441    0.01740
144 O     0.08391    0.01281   -0.02690
145 O    -0.01740    0.10382   -0.07112
146 O     0.08784    0.02709    0.01335
147 H     0.00816   -0.00522    0.00013
148 H     0.00551   -0.00640    0.01147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144042    1.478735   14.197412    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439777    3.691064   14.179771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736422    1.483119   14.204137    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010607    3.699868   14.186385    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283332    4.447725   16.340943    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.983556    2.205261   16.333920    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695809    4.443168   16.269656    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428347    2.203176   16.293730    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727769    5.929470   14.191908    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011292    8.150059   14.189813    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294040    5.908712   14.207930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579825    8.154667   14.177221    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578338    6.660705   16.264304    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283201    8.860422   16.281203    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000795    6.654436   16.302889    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294152    1.471180   14.183204    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582422    3.705594   14.182188    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167763    4.444767   16.261441    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582801    2.205590   16.306320    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157753    5.927105   14.184972    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439446    8.147358   14.182930    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716052    8.883715   16.272188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432804    6.665851   16.306333    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144077    8.880924   16.275091    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355980    1.865754   19.728094    ( 0.0000,  0.0000,  0.0000)
  49 H      7.573631    2.593702   18.582920    ( 0.0000,  0.0000,  0.0000)
  50 H      6.131961    2.346336   20.099893    ( 0.0000,  0.0000,  0.0000)
  51 H      3.080140    4.552133   19.685121    ( 0.0000,  0.0000,  0.0000)
  52 H      4.237088    4.514470   18.580542    ( 0.0000,  0.0000,  0.0000)
  53 H      0.884413    4.037874   19.676321    ( 0.0000,  0.0000,  0.0000)
  54 H      1.510247    4.933318   18.525125    ( 0.0000,  0.0000,  0.0000)
  55 H      4.704985    1.427996   20.041424    ( 0.0000,  0.0000,  0.0000)
  56 H      4.645781    3.179715   20.034630    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430335    6.221893   19.666363    ( 0.0000,  0.0000,  0.0000)
  58 H      7.589313    6.564009   18.575708    ( 0.0000,  0.0000,  0.0000)
  59 H      6.727565    6.658345   19.996715    ( 0.0000,  0.0000,  0.0000)
  60 H      3.050065    9.023247   19.672907    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199036    8.880322   18.578956    ( 0.0000,  0.0000,  0.0000)
  62 H      0.787324    8.496146   19.704418    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355051    9.391912   18.551237    ( 0.0000,  0.0000,  0.0000)
  64 H      4.862429    5.929913   20.286245    ( 0.0000,  0.0000,  0.0000)
  65 H      4.854646    7.515925   20.266098    ( 0.0000,  0.0000,  0.0000)
  66 O      7.672026    2.505400   19.590264    ( 0.0000,  0.0000,  0.0000)
  67 O      4.097700    4.448269   19.579388    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338472    0.430145   19.562821    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147662    2.299931   20.422445    ( 0.0000,  0.0000,  0.0000)
  70 O      7.710867    6.612455   19.579277    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063284    8.950806   19.582164    ( 0.0000,  0.0000,  0.0000)
  72 O      1.469721    4.867202   19.545719    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367961    6.727590   20.622722    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.856298    1.481418   14.193764    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149671    3.692916   14.181612    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445592    1.481064   14.200496    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724269    3.695143   14.180968    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.999988    4.444925   16.330100    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694918    2.197158   16.333672    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411964    4.441926   16.248582    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.140033    2.203911   16.293548    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442567    5.931879   14.190297    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722344    8.150365   14.189853    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005233    5.909469   14.208920    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288076    8.152414   14.185693    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292593    6.654833   16.277336    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995839    8.854380   16.299798    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714453    6.655276   16.308168    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.002846    1.464632   14.186290    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292232    3.700494   14.178244    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877154    4.448141   16.275846    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291688    2.200192   16.307813    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.874151    5.926303   14.188228    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152717    8.151555   14.173949    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.429142    8.883322   16.275779    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147538    6.674373   16.296385    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.859367    8.883332   16.261951    ( 0.0000,  0.0000,  0.0000)
 122 H      8.165210    1.612136   19.697241    ( 0.0000,  0.0000,  0.0000)
 123 H     15.032632    2.729001   18.644364    ( 0.0000,  0.0000,  0.0000)
 124 H     13.620794    2.538850   20.230376    ( 0.0000,  0.0000,  0.0000)
 125 H      9.972036    4.668026   19.956852    ( 0.0000,  0.0000,  0.0000)
 126 H     11.630748    4.609306   18.550859    ( 0.0000,  0.0000,  0.0000)
 127 H      8.543968    3.805735   20.005890    ( 0.0000,  0.0000,  0.0000)
 128 H     12.313481    1.628707   20.125179    ( 0.0000,  0.0000,  0.0000)
 129 H     12.006743    3.712469   19.891025    ( 0.0000,  0.0000,  0.0000)
 130 H      8.403652    5.567726   19.930858    ( 0.0000,  0.0000,  0.0000)
 131 H     15.102219    7.071171   18.553683    ( 0.0000,  0.0000,  0.0000)
 132 H     13.819818    6.721981   20.103717    ( 0.0000,  0.0000,  0.0000)
 133 H     10.760921    8.894311   19.660839    ( 0.0000,  0.0000,  0.0000)
 134 H     11.922479    8.882499   18.586318    ( 0.0000,  0.0000,  0.0000)
 135 H      8.531865    8.200405   19.678285    ( 0.0000,  0.0000,  0.0000)
 136 H      9.059662    9.111866   18.521496    ( 0.0000,  0.0000,  0.0000)
 137 H     12.341307    5.791537   20.030854    ( 0.0000,  0.0000,  0.0000)
 138 H     12.358969    7.512252   20.113484    ( 0.0000,  0.0000,  0.0000)
 139 O     15.235219    2.717041   19.627886    ( 0.0000,  0.0000,  0.0000)
 140 O     11.570358    4.633833   19.563256    ( 0.0000,  0.0000,  0.0000)
 141 O      9.031655    0.161817   19.533177    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640515    2.513712   20.456986    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226200    7.020355   19.565727    ( 0.0000,  0.0000,  0.0000)
 144 O     11.773995    8.881856   19.585367    ( 0.0000,  0.0000,  0.0000)
 145 O      8.998485    4.676733   20.303926    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832728    6.644344   20.452059    ( 0.0000,  0.0000,  0.0000)
 147 H      6.300748    2.934904   17.228686    ( 0.0000,  0.0000,  0.0000)
 148 H     14.000776    2.935057   17.212749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:54:26  -3.12   +inf  -544.391480    3             
iter:   2  17:55:15  -4.25  -3.03  -544.379385    3             
iter:   3  17:56:05  -4.80  -3.12  -544.370269    3             
iter:   4  17:56:54  -4.21  -3.21  -544.361545    3             
iter:   5  17:57:43  -4.90  -3.37  -544.356143    3             
iter:   6  17:58:33  -5.18  -3.57  -544.355001    3             
iter:   7  17:59:22  -5.22  -3.71  -544.354705    2             
iter:   8  18:00:11  -5.90  -3.94  -544.354394    3             
iter:   9  18:01:01  -5.63  -4.05  -544.353910    2             
iter:  10  18:01:50  -6.09  -4.18  -544.354146    2             
iter:  11  18:02:39  -7.07  -4.24  -544.354024    2             
iter:  12  18:03:29  -6.23  -4.36  -544.354028    2             
iter:  13  18:04:18  -7.13  -4.44  -544.353969    2             
iter:  14  18:05:08  -7.40  -4.61  -544.353941    2             

Converged after 14 iterations.

Dipole moment: (93.898768, -14.202882, 0.965958) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.489151
Potential:     +914.572604
External:        +0.000000
XC:            -256.789598
Entropy (-ST):   -1.013024
Local:          +21.858715
--------------------------
Free energy:   -544.860453
Extrapolated:  -544.353941

Fermi level: -1.91488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03352    0.38304
  0   593     -1.98754    0.33703
  0   594     -1.90128    0.23303
  0   595     -1.87801    0.20443

  1   592     -2.04259    0.39098
  1   593     -2.03664    0.38582
  1   594     -1.99585    0.34602
  1   595     -1.86623    0.19036


No gap

Forces in eV/Ang:
  0 Cu    0.00084   -0.00699    0.03363
  1 Cu   -0.00809    0.00204    0.05362
  2 Cu   -0.00026   -0.00592    0.03827
  3 Cu    0.00177    0.00238    0.03245
  4 Cu   -0.00814   -0.01719   -0.07945
  5 Cu   -0.00210    0.01685    0.04841
  6 Cu   -0.00658   -0.00766   -0.05928
  7 Cu   -0.02470   -0.00989   -0.07054
  8 Cu   -0.00363   -0.00398    0.02533
  9 Cu    0.00662    0.01255    0.01142
 10 Cu    0.00409   -0.01301   -0.00193
 11 Cu    0.00885   -0.01182    0.01118
 12 Cu    0.00382   -0.00559    0.02052
 13 Cu    0.02450   -0.01078   -0.00145
 14 Cu    0.00760    0.01513    0.00085
 15 Cu   -0.01022   -0.01256   -0.00024
 16 Cu   -0.00004    0.00438    0.04814
 17 Cu    0.00945   -0.00031    0.03854
 18 Cu    0.00561   -0.00015    0.03474
 19 Cu   -0.01025   -0.00066    0.03941
 20 Cu   -0.01573   -0.03855   -0.01491
 21 Cu   -0.00092    0.01279   -0.06095
 22 Cu   -0.01237    0.02297   -0.06846
 23 Cu   -0.01082    0.00380    0.00763
 24 Cu   -0.00093   -0.00418   -0.00864
 25 Cu   -0.00405    0.01268   -0.00579
 26 Cu   -0.00557    0.00212    0.00030
 27 Cu    0.00706   -0.00795    0.02793
 28 Cu    0.00706   -0.00253    0.01575
 29 Cu   -0.00484    0.00853    0.02873
 30 Cu    0.00208   -0.00248    0.04962
 31 Cu    0.00802    0.00000    0.04517
 32 Cu    0.00367    0.00238   -0.10780
 33 Cu    0.00318   -0.01708   -0.09899
 34 Cu    0.00166   -0.00277    0.00933
 35 Cu   -0.00669   -0.01312    0.01496
 36 Cu   -0.00806    0.01246   -0.00299
 37 Cu   -0.00999   -0.01060   -0.00683
 38 Cu   -0.00380    0.00117    0.04106
 39 Cu    0.00172    0.00897    0.05567
 40 Cu   -0.01167   -0.00107   -0.06565
 41 Cu   -0.00071   -0.00783   -0.05722
 42 Cu    0.00231    0.00789   -0.03295
 43 Cu    0.00556    0.01100    0.00002
 44 Cu   -0.00020   -0.00445    0.00430
 45 Cu    0.00188   -0.00416    0.01268
 46 Cu   -0.00542    0.00824   -0.00010
 47 Cu   -0.00230    0.00210   -0.00141
 48 H    -0.00604   -0.00412    0.02155
 49 H     0.01552   -0.02901    0.06406
 50 H     0.03701   -0.04304   -0.02047
 51 H     0.00196   -0.01080   -0.03301
 52 H    -0.00186   -0.00490   -0.06850
 53 H    -0.00611    0.00176   -0.00988
 54 H    -0.00976   -0.03002    0.26305
 55 H     0.00447   -0.05186   -0.02831
 56 H     0.04404   -0.08330    0.02706
 57 H     0.03386   -0.05459    0.03069
 58 H    -0.05109   -0.00453   -0.07240
 59 H    -0.06682   -0.00708    0.00835
 60 H     0.03241    0.00708   -0.01543
 61 H    -0.02386    0.00808    0.09518
 62 H     0.03061    0.04539    0.01639
 63 H     0.01775    0.02000    0.00059
 64 H    -0.00398   -0.01342   -0.01036
 65 H     0.00200   -0.00370    0.00563
 66 O     0.01460   -0.08659   -0.04609
 67 O     0.03327   -0.02423    0.12483
 68 O    -0.04436   -0.09436   -0.02651
 69 O    -0.10265    0.19988    0.02406
 70 O     0.01734    0.05560   -0.01678
 71 O     0.01469    0.00050   -0.08093
 72 O     0.07296    0.06512   -0.25877
 73 O     0.03258    0.03452    0.01418
 74 Cu    0.00371   -0.00465    0.03558
 75 Cu   -0.00783    0.00049    0.05176
 76 Cu   -0.00208   -0.00515    0.03957
 77 Cu    0.00095    0.00222    0.02874
 78 Cu   -0.01836   -0.01546   -0.07988
 79 Cu   -0.00157    0.02267    0.02130
 80 Cu   -0.00491   -0.02094   -0.07176
 81 Cu   -0.02270   -0.01039   -0.07842
 82 Cu   -0.01322    0.00243    0.02377
 83 Cu   -0.00420    0.00658    0.01962
 84 Cu    0.00912   -0.00174    0.02770
 85 Cu    0.00249   -0.00390    0.01035
 86 Cu   -0.01462   -0.00144    0.00248
 87 Cu   -0.00448   -0.00230   -0.02492
 88 Cu    0.01398    0.01663    0.00824
 89 Cu   -0.01337   -0.00404   -0.00725
 90 Cu   -0.00052    0.00332    0.04927
 91 Cu    0.00931    0.00069    0.03918
 92 Cu    0.00570    0.00142    0.03482
 93 Cu   -0.00840   -0.00103    0.04291
 94 Cu   -0.01002   -0.03622   -0.00613
 95 Cu    0.00276    0.01486   -0.06481
 96 Cu   -0.01632    0.02036   -0.07794
 97 Cu   -0.01207    0.00300    0.00550
 98 Cu    0.00528   -0.00084    0.00607
 99 Cu    0.00276    0.00192    0.00512
100 Cu    0.00899    0.00290   -0.01033
101 Cu   -0.00100   -0.00114    0.01772
102 Cu    0.01163   -0.02056   -0.00845
103 Cu    0.00090    0.00181    0.00635
104 Cu    0.00029   -0.00186    0.05066
105 Cu    0.00759    0.00051    0.04341
106 Cu    0.00595   -0.00514   -0.08720
107 Cu    0.00023   -0.00826   -0.09650
108 Cu    0.01018    0.00359    0.00353
109 Cu    0.00072   -0.00647    0.01012
110 Cu    0.00103    0.01182    0.00877
111 Cu    0.00959   -0.01082    0.00176
112 Cu   -0.00319    0.00188    0.03890
113 Cu    0.00080    0.00618    0.05374
114 Cu   -0.01023   -0.01321   -0.07741
115 Cu    0.00650   -0.00933   -0.07154
116 Cu    0.00482    0.00561   -0.03178
117 Cu   -0.01105    0.01100   -0.00321
118 Cu    0.00155   -0.01547    0.02492
119 Cu   -0.00264   -0.00126   -0.00765
120 Cu   -0.00268   -0.00713    0.00569
121 Cu   -0.01982    0.01545   -0.00650
122 H    -0.02324    0.07558   -0.03839
123 H    -0.03433    0.01401   -0.09166
124 H     0.04939   -0.03514   -0.02741
125 H    -0.02964    0.01234    0.01854
126 H    -0.04292    0.03506    0.17343
127 H    -0.03570   -0.03472    0.00840
128 H     0.00417   -0.07007   -0.03755
129 H    -0.00160   -0.03955    0.03519
130 H     0.01171   -0.01973    0.04224
131 H     0.00610   -0.00236    0.17163
132 H     0.03212   -0.01782   -0.02861
133 H     0.00625    0.02450   -0.00099
134 H     0.01761    0.00376   -0.04861
135 H    -0.01189   -0.02748    0.03185
136 H     0.01179    0.00321   -0.10995
137 H    -0.03613   -0.04185   -0.00730
138 H    -0.03257    0.05358   -0.02079
139 O     0.04812   -0.00666    0.05867
140 O    -0.13247    0.03294   -0.23023
141 O     0.00179    0.06685    0.12534
142 O    -0.09497    0.10221    0.02989
143 O    -0.04246    0.03460   -0.20782
144 O    -0.04061    0.02025    0.03964
145 O     0.18789    0.04192    0.06006
146 O     0.03680    0.00782    0.05629
147 H     0.01113   -0.00204    0.00201
148 H     0.01171    0.00014    0.01659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143891    1.478704   14.198671    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440832    3.691418   14.180201    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736896    1.482256   14.203897    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011466    3.698800   14.186736    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283624    4.446613   16.342815    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985656    2.204456   16.333490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695949    4.443338   16.270033    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427994    2.202388   16.293956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727353    5.929077   14.192675    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011572    8.149456   14.189746    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293414    5.908635   14.208868    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580209    8.154385   14.177883    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579285    6.659697   16.264657    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284445    8.859321   16.281995    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000895    6.653714   16.306149    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295035    1.470638   14.183683    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581830    3.704299   14.183212    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167911    4.444287   16.261065    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581887    2.204157   16.307052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158456    5.926982   14.185145    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439687    8.146744   14.183035    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715984    8.883166   16.273986    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432547    6.664899   16.307853    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144250    8.880218   16.275347    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354211    1.862274   19.727724    ( 0.0000,  0.0000,  0.0000)
  49 H      7.575284    2.594138   18.586385    ( 0.0000,  0.0000,  0.0000)
  50 H      6.135955    2.345890   20.101374    ( 0.0000,  0.0000,  0.0000)
  51 H      3.083131    4.549739   19.682217    ( 0.0000,  0.0000,  0.0000)
  52 H      4.243231    4.513149   18.581223    ( 0.0000,  0.0000,  0.0000)
  53 H      0.887851    4.037276   19.673597    ( 0.0000,  0.0000,  0.0000)
  54 H      1.513524    4.932110   18.528677    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707216    1.429942   20.042292    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649796    3.180121   20.035920    ( 0.0000,  0.0000,  0.0000)
  57 H      0.428567    6.214769   19.668229    ( 0.0000,  0.0000,  0.0000)
  58 H      7.585473    6.567953   18.575716    ( 0.0000,  0.0000,  0.0000)
  59 H      6.735877    6.661803   19.996198    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052579    9.027676   19.672518    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200318    8.887451   18.580227    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788093    8.493041   19.705985    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353649    9.389120   18.549753    ( 0.0000,  0.0000,  0.0000)
  64 H      4.862016    5.934074   20.287769    ( 0.0000,  0.0000,  0.0000)
  65 H      4.854126    7.518703   20.268291    ( 0.0000,  0.0000,  0.0000)
  66 O      7.676278    2.505527   19.591834    ( 0.0000,  0.0000,  0.0000)
  67 O      4.102429    4.448020   19.582174    ( 0.0000,  0.0000,  0.0000)
  68 O      1.335286    0.426928   19.562524    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149152    2.304020   20.423248    ( 0.0000,  0.0000,  0.0000)
  70 O      7.715839    6.616540   19.577059    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063528    8.955624   19.581449    ( 0.0000,  0.0000,  0.0000)
  72 O      1.472204    4.868082   19.542085    ( 0.0000,  0.0000,  0.0000)
  73 O      5.366461    6.731937   20.625576    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855527    1.481279   14.195703    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149695    3.692652   14.181881    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445747    1.480340   14.202302    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724597    3.694728   14.180413    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.999961    4.443435   16.330115    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695319    2.196180   16.331636    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412601    4.441760   16.249607    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.139124    2.202464   16.294037    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.442175    5.932114   14.190529    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722589    8.150486   14.190887    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005463    5.909546   14.209413    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289247    8.152183   14.185340    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293132    6.653362   16.278368    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996228    8.852470   16.298292    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714634    6.655571   16.309089    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003704    1.464692   14.186396    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292649    3.699955   14.178938    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877175    4.447443   16.276092    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292115    2.198906   16.308408    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.873687    5.926133   14.188126    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152776    8.150668   14.175796    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428846    8.882967   16.276134    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.147945    6.674197   16.297724    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.859118    8.883620   16.262434    ( 0.0000,  0.0000,  0.0000)
 122 H      8.167012    1.613107   19.695742    ( 0.0000,  0.0000,  0.0000)
 123 H     15.033061    2.727394   18.640905    ( 0.0000,  0.0000,  0.0000)
 124 H     13.622753    2.534385   20.226154    ( 0.0000,  0.0000,  0.0000)
 125 H     10.015029    4.654961   19.941217    ( 0.0000,  0.0000,  0.0000)
 126 H     11.630305    4.587060   18.547788    ( 0.0000,  0.0000,  0.0000)
 127 H      8.566325    3.802851   20.003495    ( 0.0000,  0.0000,  0.0000)
 128 H     12.313823    1.621303   20.122425    ( 0.0000,  0.0000,  0.0000)
 129 H     12.011801    3.687440   19.892839    ( 0.0000,  0.0000,  0.0000)
 130 H      8.443879    5.548288   19.933942    ( 0.0000,  0.0000,  0.0000)
 131 H     15.100351    7.064059   18.555611    ( 0.0000,  0.0000,  0.0000)
 132 H     13.821965    6.719783   20.096596    ( 0.0000,  0.0000,  0.0000)
 133 H     10.758340    8.897092   19.660587    ( 0.0000,  0.0000,  0.0000)
 134 H     11.920153    8.883412   18.584210    ( 0.0000,  0.0000,  0.0000)
 135 H      8.529925    8.199478   19.678766    ( 0.0000,  0.0000,  0.0000)
 136 H      9.060408    9.113228   18.521999    ( 0.0000,  0.0000,  0.0000)
 137 H     12.344499    5.792001   20.029329    ( 0.0000,  0.0000,  0.0000)
 138 H     12.356234    7.511442   20.106993    ( 0.0000,  0.0000,  0.0000)
 139 O     15.236042    2.715872   19.626308    ( 0.0000,  0.0000,  0.0000)
 140 O     11.571678    4.611828   19.556573    ( 0.0000,  0.0000,  0.0000)
 141 O      9.032753    0.162800   19.535929    ( 0.0000,  0.0000,  0.0000)
 142 O     12.640825    2.508782   20.456590    ( 0.0000,  0.0000,  0.0000)
 143 O     15.223756    7.014131   19.564119    ( 0.0000,  0.0000,  0.0000)
 144 O     11.770621    8.881903   19.584762    ( 0.0000,  0.0000,  0.0000)
 145 O      9.035034    4.668797   20.295998    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831631    6.643239   20.447939    ( 0.0000,  0.0000,  0.0000)
 147 H      6.302207    2.934675   17.230938    ( 0.0000,  0.0000,  0.0000)
 148 H     14.002092    2.934973   17.213742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:06:33  -3.44   +inf  -544.386961    3             
iter:   2  18:07:22  -4.43  -3.12  -544.376469    3             
iter:   3  18:08:11  -5.04  -3.22  -544.369378    3             
iter:   4  18:09:01  -4.59  -3.38  -544.364771    3             
iter:   5  18:09:50  -5.08  -3.51  -544.361491    3             
iter:   6  18:10:39  -5.47  -3.70  -544.360908    3             
iter:   7  18:11:29  -5.31  -3.89  -544.361511    2             
iter:   8  18:12:18  -6.26  -3.98  -544.360953    2             
iter:   9  18:13:07  -6.16  -4.17  -544.360684    2             
iter:  10  18:13:57  -6.19  -4.23  -544.360578    2             
iter:  11  18:14:46  -7.37  -4.39  -544.360544    2             
iter:  12  18:15:35  -6.81  -4.55  -544.360505    2             
iter:  13  18:16:24  -7.26  -4.48  -544.360524    2             
iter:  14  18:17:14  -7.18  -4.71  -544.360557    2             
iter:  15  18:18:03  -7.39  -4.93  -544.360552    2             
iter:  16  18:18:52  -7.97  -5.02  -544.360551    2             

Converged after 16 iterations.

Dipole moment: (93.766857, -14.905882, 0.977458) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.141940
Potential:     +915.089662
External:        +0.000000
XC:            -256.658226
Entropy (-ST):   -1.013101
Local:          +21.856504
--------------------------
Free energy:   -544.867102
Extrapolated:  -544.360551

Fermi level: -1.91054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02913    0.38300
  0   593     -1.98330    0.33714
  0   594     -1.89680    0.23285
  0   595     -1.87386    0.20467

  1   592     -2.03818    0.39092
  1   593     -2.03226    0.38579
  1   594     -1.99129    0.34579
  1   595     -1.86208    0.19059


No gap

Forces in eV/Ang:
  0 Cu    0.00103   -0.00692    0.03284
  1 Cu   -0.00803    0.00237    0.05265
  2 Cu   -0.00024   -0.00585    0.03694
  3 Cu    0.00186    0.00272    0.03109
  4 Cu   -0.00773   -0.01711   -0.07848
  5 Cu   -0.00235    0.01666    0.05089
  6 Cu   -0.00609   -0.00804   -0.05967
  7 Cu   -0.02402   -0.01042   -0.07002
  8 Cu    0.00191   -0.00449    0.01808
  9 Cu    0.00404    0.00603    0.00828
 10 Cu    0.00162   -0.01122    0.00207
 11 Cu    0.00357   -0.00661    0.01151
 12 Cu    0.00218    0.00280    0.01258
 13 Cu    0.01351   -0.01013    0.00119
 14 Cu    0.01440    0.00970   -0.00196
 15 Cu   -0.00141   -0.01169   -0.00388
 16 Cu    0.00004    0.00433    0.04762
 17 Cu    0.00947   -0.00022    0.03845
 18 Cu    0.00572   -0.00025    0.03376
 19 Cu   -0.00994   -0.00087    0.03893
 20 Cu   -0.01476   -0.03944   -0.01325
 21 Cu   -0.00108    0.01291   -0.05736
 22 Cu   -0.01303    0.02190   -0.06516
 23 Cu   -0.00411    0.00566    0.00707
 24 Cu   -0.00325   -0.00473   -0.00210
 25 Cu   -0.00285    0.00945   -0.00276
 26 Cu   -0.00735   -0.00146   -0.00259
 27 Cu    0.00149   -0.00661    0.01991
 28 Cu   -0.00040   -0.00845    0.01394
 29 Cu    0.00086    0.00884    0.01467
 30 Cu    0.00255   -0.00263    0.04883
 31 Cu    0.00860   -0.00009    0.04473
 32 Cu    0.00524    0.00188   -0.10685
 33 Cu    0.00444   -0.01700   -0.09578
 34 Cu   -0.00565   -0.00550    0.00394
 35 Cu   -0.00345   -0.00342    0.00980
 36 Cu   -0.00679    0.00683   -0.00830
 37 Cu   -0.00649   -0.00451   -0.00201
 38 Cu   -0.00356    0.00116    0.03975
 39 Cu    0.00180    0.00866    0.05462
 40 Cu   -0.01052   -0.00219   -0.06643
 41 Cu   -0.00019   -0.00875   -0.05553
 42 Cu    0.00309    0.00786   -0.03215
 43 Cu    0.00209    0.00995   -0.00345
 44 Cu    0.00272   -0.00113    0.00576
 45 Cu    0.00686   -0.00409    0.00219
 46 Cu    0.00177    0.01249   -0.00927
 47 Cu   -0.00047    0.00310   -0.00642
 48 H    -0.01143    0.01084    0.01398
 49 H     0.01004   -0.01518    0.01064
 50 H    -0.01945   -0.02003    0.00171
 51 H     0.05537   -0.00833   -0.01931
 52 H    -0.00210   -0.00649    0.00854
 53 H     0.00720    0.02041   -0.01026
 54 H     0.00183   -0.00452    0.02446
 55 H     0.00293   -0.01728   -0.01246
 56 H     0.01112   -0.01448   -0.00251
 57 H     0.01186   -0.02192    0.01128
 58 H    -0.03621   -0.00901   -0.06885
 59 H    -0.01968   -0.01252   -0.00161
 60 H    -0.02862    0.00961   -0.01157
 61 H    -0.01663    0.00123    0.02865
 62 H     0.00090    0.00720    0.00901
 63 H     0.00859    0.00604    0.04038
 64 H     0.00477   -0.00277   -0.00274
 65 H    -0.01251    0.02188   -0.00578
 66 O    -0.01485   -0.00128   -0.00765
 67 O    -0.04147   -0.00679    0.01721
 68 O    -0.00159   -0.02916   -0.05605
 69 O    -0.00479    0.04972    0.02207
 70 O     0.01907    0.01103    0.02961
 71 O     0.06328    0.01191   -0.01809
 72 O     0.02608    0.00132   -0.01579
 73 O     0.02871   -0.00192    0.02030
 74 Cu    0.00287   -0.00448    0.03552
 75 Cu   -0.00843    0.00025    0.05117
 76 Cu   -0.00168   -0.00488    0.03941
 77 Cu    0.00051    0.00165    0.02898
 78 Cu   -0.01951   -0.01675   -0.07767
 79 Cu   -0.00209    0.02260    0.02714
 80 Cu   -0.00444   -0.02027   -0.07162
 81 Cu   -0.02422   -0.01009   -0.07563
 82 Cu   -0.00529    0.00140    0.00915
 83 Cu   -0.00192    0.00742    0.01676
 84 Cu    0.00774    0.00097    0.01354
 85 Cu    0.00020   -0.00040    0.01198
 86 Cu   -0.01635    0.00160   -0.00126
 87 Cu   -0.00167    0.00166   -0.01505
 88 Cu    0.00855    0.01479    0.00036
 89 Cu   -0.00555    0.00477   -0.00150
 90 Cu   -0.00031    0.00348    0.04854
 91 Cu    0.00924    0.00060    0.03826
 92 Cu    0.00530    0.00117    0.03508
 93 Cu   -0.00858   -0.00069    0.04274
 94 Cu   -0.01100   -0.03668   -0.00425
 95 Cu    0.00207    0.01540   -0.06280
 96 Cu   -0.01649    0.02020   -0.07529
 97 Cu   -0.00822   -0.00099    0.00636
 98 Cu    0.00465   -0.00336   -0.00189
 99 Cu    0.00059   -0.00021    0.00314
100 Cu    0.00436    0.00170   -0.01004
101 Cu   -0.00528    0.00222    0.00793
102 Cu    0.01030   -0.01290   -0.00619
103 Cu   -0.00207   -0.00316    0.00187
104 Cu    0.00007   -0.00203    0.04959
105 Cu    0.00788    0.00067    0.04194
106 Cu    0.00720   -0.00475   -0.08691
107 Cu    0.00048   -0.00895   -0.09390
108 Cu    0.00685    0.00152    0.00207
109 Cu   -0.00017   -0.00392    0.00505
110 Cu    0.00283    0.01488    0.00853
111 Cu    0.00599   -0.00922   -0.00246
112 Cu   -0.00346    0.00136    0.03881
113 Cu    0.00059    0.00680    0.05392
114 Cu   -0.00904   -0.01304   -0.07568
115 Cu    0.00583   -0.00861   -0.06844
116 Cu    0.00472    0.00514   -0.03020
117 Cu   -0.00919    0.00767    0.00001
118 Cu    0.00168   -0.01241    0.01511
119 Cu   -0.00062   -0.00517   -0.00536
120 Cu   -0.00599   -0.00917    0.00068
121 Cu   -0.01791    0.00383   -0.00370
122 H     0.01763    0.00082   -0.01800
123 H    -0.01765    0.01196   -0.03451
124 H    -0.00710   -0.02462   -0.01071
125 H    -0.07891    0.00961    0.02416
126 H    -0.02339    0.01735    0.04487
127 H    -0.01953   -0.03024   -0.00059
128 H     0.02089    0.00485   -0.00664
129 H    -0.00976   -0.01056    0.00594
130 H     0.01756   -0.03220    0.03150
131 H    -0.00095    0.00069    0.04673
132 H    -0.00735   -0.01715   -0.00910
133 H    -0.04541    0.01739    0.00121
134 H     0.00331    0.00444   -0.00558
135 H     0.01562    0.01327    0.02046
136 H     0.01068    0.00085   -0.03077
137 H    -0.02990   -0.03323   -0.01066
138 H    -0.02812    0.03227   -0.01041
139 O     0.02896   -0.01793    0.01670
140 O    -0.11395    0.01754   -0.06305
141 O    -0.02685    0.02664    0.04361
142 O    -0.04912    0.01793   -0.02130
143 O    -0.02455   -0.00607   -0.06119
144 O     0.04073    0.01627   -0.00432
145 O     0.04824    0.08555   -0.05361
146 O     0.07102    0.02098    0.02643
147 H     0.00838   -0.00395    0.00131
148 H     0.00681   -0.00441    0.01297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144278    1.478354   14.200093    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440918    3.691954   14.180869    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737265    1.481295   14.204371    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011734    3.698226   14.188581    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283938    4.446817   16.344649    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986657    2.203257   16.334104    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697842    4.444362   16.269247    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428414    2.201435   16.292714    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727090    5.929773   14.193022    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011043    8.148868   14.189485    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293061    5.909200   14.208747    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578897    8.154190   14.177372    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578598    6.659157   16.267092    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283686    8.858113   16.283137    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000958    6.654825   16.306335    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293970    1.469959   14.184070    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581454    3.704386   14.184385    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166843    4.445657   16.259464    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582012    2.203995   16.307040    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157854    5.928331   14.184262    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439961    8.147018   14.183168    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717047    8.882814   16.272865    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432517    6.667060   16.305044    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143855    8.880843   16.273735    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354259    1.862460   19.728226    ( 0.0000,  0.0000,  0.0000)
  49 H      7.582582    2.598636   18.586512    ( 0.0000,  0.0000,  0.0000)
  50 H      6.133107    2.345242   20.101736    ( 0.0000,  0.0000,  0.0000)
  51 H      3.085899    4.549345   19.681077    ( 0.0000,  0.0000,  0.0000)
  52 H      4.242650    4.512679   18.581907    ( 0.0000,  0.0000,  0.0000)
  53 H      0.888067    4.037700   19.673738    ( 0.0000,  0.0000,  0.0000)
  54 H      1.514975    4.933051   18.528513    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708036    1.429111   20.040941    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650305    3.180097   20.034769    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430581    6.213312   19.668364    ( 0.0000,  0.0000,  0.0000)
  58 H      7.585665    6.558175   18.573507    ( 0.0000,  0.0000,  0.0000)
  59 H      6.735056    6.656070   19.996600    ( 0.0000,  0.0000,  0.0000)
  60 H      3.052747    9.029761   19.670916    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199593    8.887256   18.580384    ( 0.0000,  0.0000,  0.0000)
  62 H      0.787810    8.493246   19.705848    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354581    9.389208   18.550886    ( 0.0000,  0.0000,  0.0000)
  64 H      4.863127    5.935105   20.288066    ( 0.0000,  0.0000,  0.0000)
  65 H      4.855406    7.519891   20.268396    ( 0.0000,  0.0000,  0.0000)
  66 O      7.676095    2.505903   19.592564    ( 0.0000,  0.0000,  0.0000)
  67 O      4.101554    4.447133   19.581400    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336563    0.425593   19.560186    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148043    2.304482   20.425159    ( 0.0000,  0.0000,  0.0000)
  70 O      7.716828    6.609723   19.577708    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064965    8.957705   19.581974    ( 0.0000,  0.0000,  0.0000)
  72 O      1.475664    4.868799   19.542044    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367530    6.733049   20.624995    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.855205    1.481315   14.195967    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.149068    3.693631   14.183728    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446538    1.480598   14.202920    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724373    3.694791   14.182314    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997795    4.443655   16.330845    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694883    2.196653   16.330959    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413275    4.443742   16.248981    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138934    2.204112   16.293839    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440960    5.931911   14.190867    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722845    8.149886   14.189631    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005125    5.909112   14.209778    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.288940    8.152328   14.183701    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291808    6.653918   16.278385    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997083    8.851276   16.297864    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.714059    6.654725   16.308879    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004076    1.464803   14.186338    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292248    3.699793   14.179323    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877778    4.449739   16.277638    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292724    2.198218   16.307588    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871947    5.927130   14.188122    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152636    8.149685   14.176613    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428702    8.882456   16.275334    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146507    6.673343   16.297283    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856740    8.883914   16.261801    ( 0.0000,  0.0000,  0.0000)
 122 H      8.170447    1.615027   19.695240    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031374    2.728550   18.640490    ( 0.0000,  0.0000,  0.0000)
 124 H     13.619937    2.532193   20.225012    ( 0.0000,  0.0000,  0.0000)
 125 H     10.006411    4.658854   19.945997    ( 0.0000,  0.0000,  0.0000)
 126 H     11.622756    4.591881   18.551514    ( 0.0000,  0.0000,  0.0000)
 127 H      8.564914    3.802912   20.007803    ( 0.0000,  0.0000,  0.0000)
 128 H     12.315693    1.622212   20.121729    ( 0.0000,  0.0000,  0.0000)
 129 H     12.007713    3.690527   19.891916    ( 0.0000,  0.0000,  0.0000)
 130 H      8.438122    5.551181   19.936227    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101425    7.064413   18.555993    ( 0.0000,  0.0000,  0.0000)
 132 H     13.821363    6.717849   20.096749    ( 0.0000,  0.0000,  0.0000)
 133 H     10.758652    8.897943   19.660173    ( 0.0000,  0.0000,  0.0000)
 134 H     11.922460    8.884117   18.582806    ( 0.0000,  0.0000,  0.0000)
 135 H      8.533270    8.197503   19.682438    ( 0.0000,  0.0000,  0.0000)
 136 H      9.062076    9.109584   18.522433    ( 0.0000,  0.0000,  0.0000)
 137 H     12.342018    5.790718   20.031223    ( 0.0000,  0.0000,  0.0000)
 138 H     12.357112    7.512628   20.108493    ( 0.0000,  0.0000,  0.0000)
 139 O     15.236341    2.715969   19.627008    ( 0.0000,  0.0000,  0.0000)
 140 O     11.565468    4.615887   19.556316    ( 0.0000,  0.0000,  0.0000)
 141 O      9.030753    0.163929   19.538243    ( 0.0000,  0.0000,  0.0000)
 142 O     12.637693    2.511534   20.454027    ( 0.0000,  0.0000,  0.0000)
 143 O     15.222633    7.014764   19.562386    ( 0.0000,  0.0000,  0.0000)
 144 O     11.772940    8.883178   19.584718    ( 0.0000,  0.0000,  0.0000)
 145 O      9.030434    4.670489   20.298706    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835237    6.645432   20.449630    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304476    2.931984   17.230922    ( 0.0000,  0.0000,  0.0000)
 148 H     14.003847    2.932246   17.214809    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:20:17  -4.03   +inf  -544.372186    3             
iter:   2  18:21:07  -5.02  -3.34  -544.366861    2             
iter:   3  18:21:56  -5.55  -3.45  -544.365052    2             
iter:   4  18:22:45  -5.05  -3.55  -544.363498    3             
iter:   5  18:23:35  -5.70  -3.84  -544.363185    2             
iter:   6  18:24:24  -5.51  -3.89  -544.362507    2             
iter:   7  18:25:13  -6.19  -4.09  -544.362542    2             
iter:   8  18:26:03  -6.19  -4.19  -544.362380    2             
iter:   9  18:26:52  -6.67  -4.44  -544.362309    2             
iter:  10  18:27:42  -7.00  -4.58  -544.362328    2             
iter:  11  18:28:31  -7.68  -4.65  -544.362310    2             

Converged after 11 iterations.

Dipole moment: (93.844243, -15.225753, 0.980559) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.090814
Potential:     +915.050219
External:        +0.000000
XC:            -256.679856
Entropy (-ST):   -1.013234
Local:          +21.864758
--------------------------
Free energy:   -544.868926
Extrapolated:  -544.362310

Fermi level: -1.90955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02768    0.38259
  0   593     -1.98241    0.33725
  0   594     -1.89585    0.23290
  0   595     -1.87254    0.20426

  1   592     -2.03726    0.39098
  1   593     -2.03133    0.38584
  1   594     -1.99037    0.34587
  1   595     -1.86117    0.19068


No gap

Forces in eV/Ang:
  0 Cu    0.00052   -0.00744    0.03286
  1 Cu   -0.00850    0.00208    0.05287
  2 Cu   -0.00041   -0.00628    0.03652
  3 Cu    0.00163    0.00250    0.03104
  4 Cu   -0.00738   -0.01613   -0.07345
  5 Cu   -0.00338    0.01771    0.05133
  6 Cu   -0.00690   -0.00729   -0.05482
  7 Cu   -0.02450   -0.01060   -0.07105
  8 Cu    0.00012    0.00086    0.00098
  9 Cu    0.00383    0.00489    0.00311
 10 Cu   -0.00060   -0.00192   -0.00581
 11 Cu    0.00322   -0.00243    0.00036
 12 Cu    0.00254   -0.00078    0.01151
 13 Cu    0.00795   -0.00135    0.00211
 14 Cu    0.00053    0.00518    0.00223
 15 Cu    0.00265    0.00064    0.00374
 16 Cu   -0.00021    0.00477    0.04797
 17 Cu    0.00962   -0.00011    0.03840
 18 Cu    0.00523    0.00014    0.03390
 19 Cu   -0.01051   -0.00050    0.03921
 20 Cu   -0.01601   -0.03983   -0.01642
 21 Cu   -0.00259    0.01076   -0.05380
 22 Cu   -0.01368    0.02043   -0.06433
 23 Cu   -0.00234   -0.00147    0.00038
 24 Cu    0.00205   -0.00287   -0.00447
 25 Cu   -0.00315    0.00286    0.00106
 26 Cu   -0.00153    0.00076    0.00299
 27 Cu    0.00097   -0.00444    0.01442
 28 Cu    0.00286   -0.00246    0.00841
 29 Cu   -0.00130   -0.00140    0.01743
 30 Cu    0.00198   -0.00316    0.04889
 31 Cu    0.00837   -0.00004    0.04459
 32 Cu    0.00502    0.00235   -0.10549
 33 Cu    0.00493   -0.01770   -0.09205
 34 Cu    0.00311   -0.00353    0.00220
 35 Cu   -0.00281   -0.00306    0.00600
 36 Cu    0.00365    0.00420   -0.00200
 37 Cu   -0.00121   -0.00093   -0.00566
 38 Cu   -0.00369    0.00161    0.03926
 39 Cu    0.00154    0.00893    0.05458
 40 Cu   -0.00853   -0.00108   -0.07146
 41 Cu   -0.00132   -0.00942   -0.05847
 42 Cu    0.00379    0.00759   -0.03186
 43 Cu    0.00285    0.00211   -0.00043
 44 Cu   -0.00082   -0.00064   -0.00361
 45 Cu   -0.00122   -0.00133    0.01256
 46 Cu   -0.00187    0.00033    0.00429
 47 Cu    0.00172   -0.00520   -0.00341
 48 H    -0.00794    0.01178    0.00592
 49 H     0.00446   -0.01729    0.02468
 50 H     0.01328   -0.01444   -0.00056
 51 H    -0.05047   -0.00103   -0.00211
 52 H     0.00893   -0.00340   -0.03909
 53 H     0.04655    0.07091   -0.01793
 54 H     0.00371   -0.00349    0.02590
 55 H    -0.00272    0.00443    0.00360
 56 H     0.00193   -0.01812    0.00582
 57 H    -0.05766    0.07278   -0.00787
 58 H    -0.01863   -0.00737    0.02085
 59 H     0.00410   -0.00065   -0.01009
 60 H     0.00018    0.00831    0.00170
 61 H    -0.00174    0.00221    0.03082
 62 H     0.00051   -0.00129   -0.00052
 63 H     0.00615    0.00659   -0.07026
 64 H    -0.00393   -0.00569   -0.00509
 65 H    -0.01596    0.03262   -0.01427
 66 O    -0.00641   -0.00646   -0.02643
 67 O     0.08885   -0.00706    0.05173
 68 O     0.00016   -0.01171    0.08021
 69 O    -0.02279    0.01889   -0.00872
 70 O    -0.04436    0.06427   -0.06705
 71 O     0.01457   -0.00058   -0.03597
 72 O    -0.06181   -0.05014   -0.00731
 73 O     0.03972   -0.01981    0.02746
 74 Cu    0.00361   -0.00530    0.03482
 75 Cu   -0.00787    0.00032    0.05078
 76 Cu   -0.00143   -0.00578    0.03921
 77 Cu    0.00118    0.00194    0.02863
 78 Cu   -0.01961   -0.01482   -0.07166
 79 Cu   -0.00123    0.02164    0.03175
 80 Cu   -0.00607   -0.01884   -0.06967
 81 Cu   -0.02445   -0.00896   -0.07641
 82 Cu   -0.00323   -0.00025    0.00655
 83 Cu   -0.00369    0.00184    0.00393
 84 Cu   -0.00016   -0.00291    0.00824
 85 Cu    0.00093   -0.00112   -0.00488
 86 Cu   -0.00270   -0.00844    0.00354
 87 Cu    0.00410   -0.00157   -0.00889
 88 Cu    0.00095    0.00373    0.00272
 89 Cu   -0.00662   -0.00112   -0.00078
 90 Cu   -0.00045    0.00390    0.04813
 91 Cu    0.00921    0.00090    0.03736
 92 Cu    0.00571    0.00184    0.03482
 93 Cu   -0.00830   -0.00067    0.04216
 94 Cu   -0.01142   -0.03895   -0.00869
 95 Cu    0.00119    0.01407   -0.05992
 96 Cu   -0.01731    0.01907   -0.07573
 97 Cu   -0.00386    0.00313   -0.00200
 98 Cu    0.00143   -0.00044    0.00583
 99 Cu    0.00064    0.00137   -0.00074
100 Cu    0.00450    0.00045   -0.00229
101 Cu    0.00477   -0.00032    0.00008
102 Cu    0.00230   -0.00668   -0.01010
103 Cu   -0.00321    0.00712    0.00103
104 Cu    0.00036   -0.00246    0.04873
105 Cu    0.00753    0.00042    0.04157
106 Cu    0.00901   -0.00237   -0.08834
107 Cu    0.00131   -0.00758   -0.08865
108 Cu    0.00450   -0.00046    0.00018
109 Cu    0.00241   -0.00176    0.00071
110 Cu   -0.00327    0.00163    0.00536
111 Cu    0.00043   -0.00155    0.00607
112 Cu   -0.00284    0.00215    0.03883
113 Cu    0.00106    0.00651    0.05376
114 Cu   -0.00790   -0.01180   -0.07600
115 Cu    0.00432   -0.00948   -0.06921
116 Cu    0.00435    0.00455   -0.02817
117 Cu   -0.00605    0.00261   -0.00054
118 Cu   -0.00050   -0.00298    0.00945
119 Cu   -0.00230   -0.00293   -0.00038
120 Cu   -0.00138    0.00048    0.00418
121 Cu   -0.00396    0.00366    0.00137
122 H    -0.00218    0.00443   -0.01461
123 H    -0.00299    0.00669    0.01549
124 H     0.00078    0.01340   -0.00258
125 H    -0.00511    0.00606   -0.00066
126 H    -0.01757    0.02421   -0.09244
127 H    -0.03473   -0.03588   -0.00034
128 H    -0.02469   -0.01399   -0.01328
129 H    -0.02573    0.02279   -0.00872
130 H    -0.00904   -0.01505    0.01647
131 H    -0.01054    0.00186   -0.02432
132 H     0.06259    0.00425   -0.03969
133 H     0.02591    0.02123   -0.00305
134 H    -0.00308    0.00301    0.03722
135 H     0.01459    0.03332    0.01694
136 H     0.00190   -0.00062    0.02502
137 H     0.01540    0.04591    0.02591
138 H    -0.00036    0.02728   -0.00753
139 O     0.01436   -0.00686   -0.03148
140 O    -0.02653    0.00836    0.11907
141 O    -0.00514   -0.01628   -0.02818
142 O    -0.00184    0.01430   -0.01001
143 O     0.10042   -0.11695    0.04003
144 O    -0.04526    0.00761   -0.04732
145 O     0.00221    0.05334    0.02959
146 O    -0.12506   -0.10017   -0.00059
147 H     0.00325    0.00157    0.00339
148 H     0.00386    0.00027    0.00903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144483    1.478090   14.202044    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441397    3.692782   14.182014    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737606    1.480074   14.204617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012071    3.697479   14.190317    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283929    4.447288   16.347379    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987756    2.201713   16.335202    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699291    4.445638   16.268588    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428850    2.200393   16.292629    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726397    5.930500   14.193781    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010587    8.148036   14.188902    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292194    5.910245   14.208560    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577442    8.153934   14.176980    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578019    6.658007   16.270424    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283064    8.856482   16.284832    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000488    6.655921   16.308478    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292940    1.468970   14.184632    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580608    3.704413   14.185806    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166079    4.447185   16.258146    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581789    2.203531   16.307550    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157812    5.929784   14.183609    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440161    8.147117   14.183409    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718014    8.882252   16.273172    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432264    6.669175   16.303603    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143369    8.881126   16.272934    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355325    1.861019   19.730899    ( 0.0000,  0.0000,  0.0000)
  49 H      7.588991    2.600450   18.587395    ( 0.0000,  0.0000,  0.0000)
  50 H      6.131666    2.343970   20.103606    ( 0.0000,  0.0000,  0.0000)
  51 H      3.088057    4.548018   19.680341    ( 0.0000,  0.0000,  0.0000)
  52 H      4.243451    4.511399   18.580094    ( 0.0000,  0.0000,  0.0000)
  53 H      0.893396    4.042078   19.671859    ( 0.0000,  0.0000,  0.0000)
  54 H      1.519282    4.932590   18.527450    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709714    1.429523   20.039873    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652115    3.180397   20.033625    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429258    6.214832   19.668184    ( 0.0000,  0.0000,  0.0000)
  58 H      7.581639    6.556856   18.569622    ( 0.0000,  0.0000,  0.0000)
  59 H      6.732562    6.654702   19.996500    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053881    9.032353   19.669596    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199613    8.887502   18.581633    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788157    8.491056   19.705967    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357633    9.388654   18.550155    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864540    5.934929   20.287310    ( 0.0000,  0.0000,  0.0000)
  65 H      4.854657    7.522775   20.267983    ( 0.0000,  0.0000,  0.0000)
  66 O      7.677060    2.505438   19.592752    ( 0.0000,  0.0000,  0.0000)
  67 O      4.105907    4.446150   19.584246    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338644    0.423991   19.560310    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147328    2.307697   20.426596    ( 0.0000,  0.0000,  0.0000)
  70 O      7.715585    6.608123   19.575636    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068382    8.959835   19.581509    ( 0.0000,  0.0000,  0.0000)
  72 O      1.474865    4.865478   19.544980    ( 0.0000,  0.0000,  0.0000)
  73 O      5.370794    6.734127   20.626427    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854158    1.481486   14.196925    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148170    3.694635   14.185616    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447436    1.480569   14.204397    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724294    3.694707   14.183531    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995155    4.443470   16.332278    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694448    2.196848   16.329787    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413895    4.445897   16.248218    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138210    2.205350   16.293866    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439304    5.932135   14.191043    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723316    8.149262   14.188924    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004846    5.908926   14.210127    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289231    8.152461   14.181953    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290905    6.654340   16.279087    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998137    8.849275   16.297222    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713106    6.654378   16.309449    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004836    1.464809   14.186470    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292088    3.699578   14.179866    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878371    4.451913   16.279295    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293300    2.197420   16.308295    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869897    5.928363   14.187924    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152435    8.148391   14.178422    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428526    8.881668   16.274384    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145107    6.672489   16.297546    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.853925    8.884492   16.261090    ( 0.0000,  0.0000,  0.0000)
 122 H      8.175645    1.616700   19.692653    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030296    2.728259   18.641149    ( 0.0000,  0.0000,  0.0000)
 124 H     13.617665    2.530360   20.224613    ( 0.0000,  0.0000,  0.0000)
 125 H      9.998420    4.663407   19.950544    ( 0.0000,  0.0000,  0.0000)
 126 H     11.617005    4.597590   18.551697    ( 0.0000,  0.0000,  0.0000)
 127 H      8.562778    3.802317   20.013050    ( 0.0000,  0.0000,  0.0000)
 128 H     12.316974    1.624656   20.121612    ( 0.0000,  0.0000,  0.0000)
 129 H     12.002982    3.694673   19.890775    ( 0.0000,  0.0000,  0.0000)
 130 H      8.434968    5.553115   19.941103    ( 0.0000,  0.0000,  0.0000)
 131 H     15.102293    7.063985   18.555196    ( 0.0000,  0.0000,  0.0000)
 132 H     13.822630    6.716115   20.094789    ( 0.0000,  0.0000,  0.0000)
 133 H     10.757423    8.900200   19.659621    ( 0.0000,  0.0000,  0.0000)
 134 H     11.921875    8.885370   18.585321    ( 0.0000,  0.0000,  0.0000)
 135 H      8.533833    8.198887   19.685926    ( 0.0000,  0.0000,  0.0000)
 136 H      9.061818    9.107709   18.522060    ( 0.0000,  0.0000,  0.0000)
 137 H     12.339842    5.791894   20.033287    ( 0.0000,  0.0000,  0.0000)
 138 H     12.356871    7.515418   20.109100    ( 0.0000,  0.0000,  0.0000)
 139 O     15.238858    2.715959   19.627117    ( 0.0000,  0.0000,  0.0000)
 140 O     11.559036    4.620782   19.558702    ( 0.0000,  0.0000,  0.0000)
 141 O      9.030679    0.166787   19.537192    ( 0.0000,  0.0000,  0.0000)
 142 O     12.633696    2.512589   20.451728    ( 0.0000,  0.0000,  0.0000)
 143 O     15.228005    7.007485   19.563373    ( 0.0000,  0.0000,  0.0000)
 144 O     11.772167    8.884552   19.580167    ( 0.0000,  0.0000,  0.0000)
 145 O      9.030457    4.673293   20.304237    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833028    6.644050   20.450484    ( 0.0000,  0.0000,  0.0000)
 147 H      6.306480    2.930365   17.231195    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005472    2.930528   17.216484    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:29:56  -3.86   +inf  -544.381597    3             
iter:   2  18:30:46  -4.55  -3.16  -544.371364    3             
iter:   3  18:31:35  -5.24  -3.26  -544.363177    2             
iter:   4  18:32:24  -4.68  -3.49  -544.361257    3             
iter:   5  18:33:13  -5.49  -3.72  -544.359129    3             
iter:   6  18:34:03  -5.67  -3.90  -544.358694    2             
iter:   7  18:34:52  -6.00  -4.03  -544.358723    2             
iter:   8  18:35:41  -6.30  -4.17  -544.358718    2             
iter:   9  18:36:31  -6.49  -4.34  -544.358599    2             
iter:  10  18:37:20  -7.10  -4.42  -544.358541    2             
iter:  11  18:38:09  -7.32  -4.53  -544.358540    2             
iter:  12  18:38:59  -7.30  -4.62  -544.358526    2             
iter:  13  18:39:48  -7.71  -4.79  -544.358525    2             

Converged after 13 iterations.

Dipole moment: (93.710152, -15.608038, 0.976553) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.148109
Potential:     +915.096872
External:        +0.000000
XC:            -256.656560
Entropy (-ST):   -1.013426
Local:          +21.855985
--------------------------
Free energy:   -544.865238
Extrapolated:  -544.358525

Fermi level: -1.91101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02880    0.38228
  0   593     -1.98388    0.33725
  0   594     -1.89727    0.23285
  0   595     -1.87421    0.20451

  1   592     -2.03906    0.39127
  1   593     -2.03284    0.38588
  1   594     -1.99146    0.34546
  1   595     -1.86268    0.19073


No gap

Forces in eV/Ang:
  0 Cu    0.00116   -0.00713    0.03419
  1 Cu   -0.00820    0.00206    0.05424
  2 Cu    0.00032   -0.00585    0.03837
  3 Cu    0.00255    0.00228    0.03303
  4 Cu   -0.00649   -0.01656   -0.06887
  5 Cu   -0.00425    0.01831    0.05373
  6 Cu   -0.00677   -0.00769   -0.05093
  7 Cu   -0.02453   -0.01064   -0.07215
  8 Cu    0.00075    0.00530   -0.01082
  9 Cu    0.00150   -0.00121   -0.00201
 10 Cu   -0.00344    0.00491   -0.00565
 11 Cu    0.00184    0.00116   -0.00513
 12 Cu    0.00368   -0.00200    0.00612
 13 Cu    0.00545    0.00288    0.00118
 14 Cu   -0.00793   -0.00007    0.01461
 15 Cu    0.00509    0.00983    0.00517
 16 Cu    0.00008    0.00449    0.04899
 17 Cu    0.00950   -0.00042    0.03886
 18 Cu    0.00613   -0.00033    0.03533
 19 Cu   -0.00993   -0.00044    0.04008
 20 Cu   -0.01650   -0.04008   -0.01989
 21 Cu   -0.00327    0.00914   -0.05039
 22 Cu   -0.01446    0.01875   -0.06330
 23 Cu    0.00254   -0.00510   -0.00289
 24 Cu    0.00175    0.00007    0.00143
 25 Cu   -0.00352   -0.00518    0.01029
 26 Cu    0.00245    0.00101    0.00857
 27 Cu   -0.00264    0.00319    0.00039
 28 Cu    0.00481    0.00269    0.00492
 29 Cu    0.00254   -0.00688    0.01181
 30 Cu    0.00197   -0.00292    0.04958
 31 Cu    0.00820    0.00031    0.04570
 32 Cu    0.00442    0.00374   -0.10457
 33 Cu    0.00548   -0.01887   -0.08617
 34 Cu    0.00727   -0.00120    0.00180
 35 Cu   -0.00073   -0.00060    0.00289
 36 Cu    0.00552    0.00088    0.00600
 37 Cu   -0.00069    0.00090   -0.00630
 38 Cu   -0.00320    0.00113    0.04124
 39 Cu    0.00254    0.00928    0.05595
 40 Cu   -0.00690    0.00004   -0.07422
 41 Cu   -0.00202   -0.00945   -0.05919
 42 Cu    0.00437    0.00708   -0.03029
 43 Cu   -0.00079   -0.00417    0.00227
 44 Cu   -0.00181    0.00265   -0.00717
 45 Cu   -0.00496    0.00237    0.01065
 46 Cu   -0.00411   -0.01016    0.00972
 47 Cu    0.00535   -0.00802    0.00300
 48 H    -0.02867    0.04695   -0.01897
 49 H    -0.01613   -0.00768   -0.00529
 50 H     0.02991    0.00903   -0.00017
 51 H    -0.00346   -0.01005    0.02315
 52 H     0.01185   -0.01056    0.08918
 53 H    -0.12931   -0.19102    0.03220
 54 H    -0.00886   -0.01484    0.17420
 55 H    -0.00197    0.05021    0.03138
 56 H    -0.02548    0.03481   -0.00718
 57 H     0.15270   -0.20474    0.01886
 58 H     0.00135   -0.00638    0.08967
 59 H     0.02534    0.01078   -0.01618
 60 H     0.06002    0.00031    0.01621
 61 H     0.02845   -0.00154   -0.04355
 62 H     0.04090    0.04080   -0.01410
 63 H    -0.00256    0.00043   -0.03910
 64 H     0.04486    0.05990    0.03085
 65 H     0.06800   -0.07647    0.03805
 66 O     0.02125    0.01988   -0.00036
 67 O    -0.00424    0.03549   -0.12971
 68 O    -0.02872   -0.05321    0.05235
 69 O    -0.00027   -0.12909   -0.01989
 70 O    -0.06799    0.05353   -0.08844
 71 O    -0.08746    0.00607    0.03393
 72 O     0.20016    0.23775   -0.22418
 73 O    -0.11715    0.01735   -0.07548
 74 Cu    0.00311   -0.00488    0.03583
 75 Cu   -0.00847    0.00095    0.05260
 76 Cu   -0.00190   -0.00542    0.03973
 77 Cu    0.00081    0.00268    0.02971
 78 Cu   -0.02089   -0.01395   -0.06520
 79 Cu   -0.00093    0.02162    0.03903
 80 Cu   -0.00723   -0.01832   -0.06653
 81 Cu   -0.02428   -0.00771   -0.07406
 82 Cu    0.00234   -0.00068   -0.00131
 83 Cu   -0.00241   -0.00194   -0.00666
 84 Cu   -0.00796   -0.00165   -0.00238
 85 Cu   -0.00044    0.00120   -0.01296
 86 Cu    0.01490   -0.01004    0.00012
 87 Cu    0.01263   -0.00502   -0.00259
 88 Cu   -0.00386   -0.00473    0.01022
 89 Cu   -0.00481   -0.00763   -0.00067
 90 Cu   -0.00140    0.00344    0.05019
 91 Cu    0.00900    0.00092    0.03934
 92 Cu    0.00500    0.00151    0.03632
 93 Cu   -0.00915   -0.00124    0.04358
 94 Cu   -0.01163   -0.04006   -0.01032
 95 Cu   -0.00012    0.01301   -0.05663
 96 Cu   -0.01814    0.01828   -0.07366
 97 Cu    0.00325    0.00145   -0.00553
 98 Cu   -0.00007    0.00117    0.00706
 99 Cu    0.00008   -0.00061    0.00016
100 Cu    0.00438   -0.00049    0.00438
101 Cu    0.00562   -0.00643   -0.00012
102 Cu   -0.00544    0.00257   -0.00964
103 Cu    0.00001    0.00994   -0.00228
104 Cu    0.00001   -0.00196    0.05058
105 Cu    0.00745    0.00052    0.04374
106 Cu    0.01044    0.00011   -0.08733
107 Cu    0.00127   -0.00637   -0.08349
108 Cu    0.00266   -0.00122   -0.00068
109 Cu    0.00266    0.00046    0.00134
110 Cu   -0.01129   -0.00835    0.00361
111 Cu   -0.00460    0.00679    0.00353
112 Cu   -0.00277    0.00191    0.04004
113 Cu    0.00068    0.00572    0.05462
114 Cu   -0.00749   -0.01094   -0.07511
115 Cu    0.00293   -0.00961   -0.06783
116 Cu    0.00274    0.00351   -0.02623
117 Cu   -0.00278   -0.00457    0.00294
118 Cu   -0.00390    0.00634   -0.00241
119 Cu   -0.00688    0.00036   -0.00503
120 Cu   -0.00033    0.01176    0.00619
121 Cu    0.00685   -0.00225    0.00367
122 H    -0.00942   -0.00690    0.00340
123 H     0.01317   -0.00819    0.03385
124 H    -0.02959    0.04364    0.01323
125 H     0.17914   -0.00335   -0.06625
126 H    -0.02093    0.02658   -0.01037
127 H     0.02005    0.05506    0.02733
128 H    -0.09595   -0.12497   -0.05606
129 H    -0.04464    0.05076   -0.01783
130 H    -0.00682   -0.00620   -0.00893
131 H     0.01601   -0.02139    0.05870
132 H    -0.03879   -0.01190    0.01039
133 H     0.05251    0.02138   -0.01924
134 H     0.02264    0.00156   -0.19400
135 H     0.03513    0.08464   -0.00274
136 H    -0.00160    0.00323   -0.00708
137 H    -0.01909    0.00637   -0.00438
138 H     0.02092   -0.04116    0.00568
139 O    -0.02317   -0.05662   -0.01933
140 O     0.04702   -0.04027    0.01085
141 O    -0.01868   -0.09022    0.02549
142 O     0.13545    0.10685    0.02258
143 O    -0.21070    0.23686   -0.07802
144 O    -0.08298   -0.00633    0.23809
145 O    -0.27428   -0.05469    0.14247
146 O     0.03086    0.05737   -0.03904
147 H    -0.00248    0.00492    0.00426
148 H    -0.00176    0.00265    0.00198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144343    1.478270   14.200713    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441071    3.692217   14.181233    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737373    1.480907   14.204449    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011841    3.697989   14.189133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283935    4.446967   16.345516    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987006    2.202766   16.334453    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698303    4.444767   16.269038    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428552    2.201104   16.292687    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726870    5.930004   14.193263    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010898    8.148603   14.189300    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292785    5.909532   14.208687    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578434    8.154109   14.177247    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578414    6.658792   16.268151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283488    8.857594   16.283676    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000809    6.655174   16.307016    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293643    1.469645   14.184248    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581185    3.704394   14.184837    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166600    4.446142   16.259045    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581942    2.203847   16.307202    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157841    5.928793   14.184055    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440025    8.147049   14.183245    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717354    8.882635   16.272962    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432436    6.667732   16.304586    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143701    8.880933   16.273481    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354598    1.862002   19.729076    ( 0.0000,  0.0000,  0.0000)
  49 H      7.584619    2.599213   18.586793    ( 0.0000,  0.0000,  0.0000)
  50 H      6.132649    2.344838   20.102330    ( 0.0000,  0.0000,  0.0000)
  51 H      3.086585    4.548923   19.680843    ( 0.0000,  0.0000,  0.0000)
  52 H      4.242905    4.512272   18.581331    ( 0.0000,  0.0000,  0.0000)
  53 H      0.889761    4.039091   19.673141    ( 0.0000,  0.0000,  0.0000)
  54 H      1.516343    4.932905   18.528175    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708569    1.429242   20.040602    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650880    3.180192   20.034406    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430160    6.213795   19.668307    ( 0.0000,  0.0000,  0.0000)
  58 H      7.584385    6.557756   18.572273    ( 0.0000,  0.0000,  0.0000)
  59 H      6.734263    6.655635   19.996569    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053108    9.030584   19.670496    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199600    8.887334   18.580781    ( 0.0000,  0.0000,  0.0000)
  62 H      0.787920    8.492550   19.705886    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355551    9.389032   18.550654    ( 0.0000,  0.0000,  0.0000)
  64 H      4.863576    5.935049   20.287826    ( 0.0000,  0.0000,  0.0000)
  65 H      4.855168    7.520807   20.268265    ( 0.0000,  0.0000,  0.0000)
  66 O      7.676402    2.505755   19.592624    ( 0.0000,  0.0000,  0.0000)
  67 O      4.102938    4.446821   19.582304    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337224    0.425084   19.560225    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147816    2.305504   20.425616    ( 0.0000,  0.0000,  0.0000)
  70 O      7.716433    6.609214   19.577050    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066051    8.958382   19.581826    ( 0.0000,  0.0000,  0.0000)
  72 O      1.475410    4.867743   19.542977    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368567    6.733392   20.625450    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854872    1.481370   14.196272    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148783    3.693950   14.184328    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446823    1.480589   14.203389    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724348    3.694764   14.182701    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996956    4.443596   16.331300    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694745    2.196715   16.330586    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413472    4.444427   16.248738    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138704    2.204505   16.293848    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.440434    5.931982   14.190923    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722995    8.149687   14.189406    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005037    5.909053   14.209889    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289032    8.152370   14.183145    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291521    6.654052   16.278608    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997418    8.850640   16.297660    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713756    6.654615   16.309060    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004317    1.464805   14.186380    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292197    3.699725   14.179496    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877966    4.450430   16.278165    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292907    2.197964   16.307813    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.871296    5.927522   14.188059    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152572    8.149274   14.177188    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428646    8.882205   16.275032    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.146062    6.673072   16.297367    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855845    8.884098   16.261575    ( 0.0000,  0.0000,  0.0000)
 122 H      8.172099    1.615559   19.694418    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031031    2.728457   18.640699    ( 0.0000,  0.0000,  0.0000)
 124 H     13.619215    2.531611   20.224885    ( 0.0000,  0.0000,  0.0000)
 125 H     10.003871    4.660301   19.947442    ( 0.0000,  0.0000,  0.0000)
 126 H     11.620929    4.593695   18.551572    ( 0.0000,  0.0000,  0.0000)
 127 H      8.564236    3.802723   20.009471    ( 0.0000,  0.0000,  0.0000)
 128 H     12.316100    1.622989   20.121692    ( 0.0000,  0.0000,  0.0000)
 129 H     12.006209    3.691845   19.891553    ( 0.0000,  0.0000,  0.0000)
 130 H      8.437120    5.551795   19.937777    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101701    7.064277   18.555740    ( 0.0000,  0.0000,  0.0000)
 132 H     13.821766    6.717298   20.096126    ( 0.0000,  0.0000,  0.0000)
 133 H     10.758261    8.898660   19.659998    ( 0.0000,  0.0000,  0.0000)
 134 H     11.922274    8.884515   18.583605    ( 0.0000,  0.0000,  0.0000)
 135 H      8.533449    8.197943   19.683547    ( 0.0000,  0.0000,  0.0000)
 136 H      9.061994    9.108988   18.522314    ( 0.0000,  0.0000,  0.0000)
 137 H     12.341327    5.791092   20.031879    ( 0.0000,  0.0000,  0.0000)
 138 H     12.357035    7.513514   20.108686    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237141    2.715966   19.627043    ( 0.0000,  0.0000,  0.0000)
 140 O     11.563424    4.617443   19.557074    ( 0.0000,  0.0000,  0.0000)
 141 O      9.030729    0.164837   19.537909    ( 0.0000,  0.0000,  0.0000)
 142 O     12.636423    2.511869   20.453297    ( 0.0000,  0.0000,  0.0000)
 143 O     15.224340    7.012451   19.562700    ( 0.0000,  0.0000,  0.0000)
 144 O     11.772695    8.883615   19.583272    ( 0.0000,  0.0000,  0.0000)
 145 O      9.030441    4.671380   20.300464    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834535    6.644993   20.449901    ( 0.0000,  0.0000,  0.0000)
 147 H      6.305113    2.931469   17.231009    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004363    2.931700   17.215341    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:13  -4.24   +inf  -544.369023    3             
iter:   2  18:42:02  -5.42  -3.50  -544.366301    3             
iter:   3  18:42:52  -5.55  -3.60  -544.365294    2             
iter:   4  18:43:41  -5.21  -3.64  -544.364445    2             
iter:   5  18:44:30  -5.92  -3.85  -544.363567    2             
iter:   6  18:45:19  -5.92  -4.02  -544.363409    2             
iter:   7  18:46:09  -6.49  -4.20  -544.363403    2             
iter:   8  18:46:58  -6.67  -4.31  -544.363311    2             
iter:   9  18:47:47  -7.15  -4.47  -544.363304    2             
iter:  10  18:48:36  -7.58  -4.57  -544.363273    2             

Converged after 10 iterations.

Dipole moment: (93.806439, -15.347236, 0.979100) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.219911
Potential:     +915.178800
External:        +0.000000
XC:            -256.661723
Entropy (-ST):   -1.013292
Local:          +21.846207
--------------------------
Free energy:   -544.869919
Extrapolated:  -544.363273

Fermi level: -1.91017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02819    0.38249
  0   593     -1.98302    0.33724
  0   594     -1.89648    0.23292
  0   595     -1.87321    0.20432

  1   592     -2.03800    0.39108
  1   593     -2.03197    0.38586
  1   594     -1.99087    0.34574
  1   595     -1.86181    0.19070


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00713    0.03203
  1 Cu   -0.00909    0.00204    0.05335
  2 Cu    0.00059   -0.00604    0.03601
  3 Cu    0.00234    0.00237    0.03119
  4 Cu   -0.00656   -0.01610   -0.07326
  5 Cu   -0.00314    0.01840    0.05020
  6 Cu   -0.00680   -0.00767   -0.05401
  7 Cu   -0.02395   -0.00987   -0.07268
  8 Cu   -0.00081    0.00328    0.00030
  9 Cu    0.00340    0.00440    0.00330
 10 Cu   -0.00090    0.00114   -0.00586
 11 Cu    0.00242   -0.00228    0.00025
 12 Cu    0.00185    0.00142    0.01490
 13 Cu    0.00979    0.00006    0.00366
 14 Cu   -0.00053    0.00581    0.00565
 15 Cu    0.00159    0.00546    0.00532
 16 Cu   -0.00070    0.00458    0.04865
 17 Cu    0.00929   -0.00015    0.03877
 18 Cu    0.00539   -0.00028    0.03435
 19 Cu   -0.01083   -0.00055    0.03871
 20 Cu   -0.01542   -0.03999   -0.01823
 21 Cu   -0.00268    0.00973   -0.05391
 22 Cu   -0.01396    0.02018   -0.06452
 23 Cu   -0.00250   -0.00360    0.00110
 24 Cu    0.00145   -0.00260   -0.00452
 25 Cu   -0.00410    0.00038    0.00209
 26 Cu    0.00007    0.00149    0.00270
 27 Cu   -0.00208   -0.00308    0.01520
 28 Cu    0.00502   -0.00189    0.01195
 29 Cu    0.00066   -0.00530    0.02055
 30 Cu    0.00148   -0.00302    0.04891
 31 Cu    0.00824    0.00004    0.04575
 32 Cu    0.00500    0.00321   -0.10516
 33 Cu    0.00522   -0.01752   -0.09107
 34 Cu    0.00491   -0.00212    0.00176
 35 Cu   -0.00280   -0.00386    0.00508
 36 Cu    0.00380    0.00274    0.00071
 37 Cu   -0.00249   -0.00148   -0.00310
 38 Cu   -0.00279    0.00121    0.03962
 39 Cu    0.00225    0.00922    0.05398
 40 Cu   -0.00847   -0.00127   -0.07314
 41 Cu   -0.00115   -0.00981   -0.06006
 42 Cu    0.00401    0.00688   -0.03185
 43 Cu    0.00266    0.00025    0.00052
 44 Cu   -0.00173   -0.00034   -0.00425
 45 Cu   -0.00053   -0.00147    0.01330
 46 Cu   -0.00110   -0.00444    0.00485
 47 Cu    0.00151   -0.00390   -0.00077
 48 H    -0.01554    0.02528   -0.00573
 49 H    -0.01231   -0.01782    0.01437
 50 H     0.01790   -0.00377   -0.00088
 51 H    -0.03714   -0.00471    0.00862
 52 H     0.00983   -0.00512    0.00284
 53 H    -0.01221   -0.01254   -0.00126
 54 H    -0.00655   -0.00662    0.07263
 55 H    -0.00541    0.01842    0.01322
 56 H    -0.00850   -0.00033    0.00229
 57 H     0.00651   -0.01299   -0.00175
 58 H    -0.00714   -0.00236    0.04554
 59 H     0.01118    0.00496   -0.00868
 60 H     0.01691    0.00255    0.00862
 61 H     0.00871    0.00224    0.00685
 62 H     0.01434    0.01383   -0.00603
 63 H    -0.00036    0.00453   -0.05944
 64 H     0.01063    0.01346    0.00801
 65 H     0.01199   -0.00514    0.00260
 66 O     0.01284    0.00479   -0.01885
 67 O     0.05660   -0.00039   -0.00788
 68 O    -0.00749   -0.02390    0.06651
 69 O    -0.01230   -0.02637   -0.01413
 70 O    -0.05350    0.04217   -0.06518
 71 O    -0.01784    0.00510   -0.01749
 72 O     0.01521    0.04346   -0.07528
 73 O    -0.00682   -0.01064   -0.00413
 74 Cu    0.00320   -0.00507    0.03567
 75 Cu   -0.00831    0.00059    0.05189
 76 Cu   -0.00156   -0.00552    0.03993
 77 Cu    0.00109    0.00223    0.02972
 78 Cu   -0.02008   -0.01540   -0.07006
 79 Cu   -0.00114    0.02159    0.03415
 80 Cu   -0.00668   -0.01921   -0.06850
 81 Cu   -0.02469   -0.00875   -0.07495
 82 Cu   -0.00211   -0.00032    0.00473
 83 Cu   -0.00305    0.00066    0.00258
 84 Cu   -0.00160   -0.00228    0.00607
 85 Cu    0.00008   -0.00182   -0.00405
 86 Cu    0.00175   -0.00740    0.00182
 87 Cu    0.00723   -0.00197   -0.00953
 88 Cu    0.00049    0.00438    0.00260
 89 Cu   -0.00705   -0.00215   -0.00361
 90 Cu   -0.00070    0.00354    0.04882
 91 Cu    0.00970    0.00101    0.03739
 92 Cu    0.00530    0.00161    0.03569
 93 Cu   -0.00883   -0.00087    0.04263
 94 Cu   -0.01173   -0.03854   -0.00939
 95 Cu    0.00044    0.01379   -0.05986
 96 Cu   -0.01692    0.01868   -0.07568
 97 Cu   -0.00335    0.00294   -0.00196
 98 Cu    0.00032    0.00080    0.00435
 99 Cu   -0.00000    0.00008    0.00050
100 Cu    0.00431    0.00100   -0.00130
101 Cu    0.00361   -0.00406    0.00461
102 Cu    0.00114   -0.00336   -0.01006
103 Cu   -0.00299    0.00424    0.00005
104 Cu    0.00040   -0.00221    0.04917
105 Cu    0.00817    0.00039    0.04205
106 Cu    0.00847   -0.00146   -0.08832
107 Cu    0.00083   -0.00764   -0.08736
108 Cu    0.00372    0.00001    0.00019
109 Cu    0.00238   -0.00227    0.00234
110 Cu   -0.00645    0.00155    0.00820
111 Cu    0.00006    0.00115    0.00426
112 Cu   -0.00271    0.00194    0.03998
113 Cu    0.00104    0.00632    0.05451
114 Cu   -0.00816   -0.01172   -0.07532
115 Cu    0.00354   -0.00904   -0.06863
116 Cu    0.00308    0.00475   -0.02833
117 Cu   -0.00529    0.00200   -0.00045
118 Cu   -0.00144   -0.00047    0.00605
119 Cu   -0.00411   -0.00250   -0.00138
120 Cu   -0.00283    0.00232    0.00598
121 Cu   -0.00485    0.00126    0.00101
122 H    -0.00986   -0.00047   -0.00585
123 H     0.00533    0.00142    0.02067
124 H    -0.00469    0.02624    0.00434
125 H     0.06272   -0.00322   -0.02619
126 H    -0.00958    0.01691   -0.06720
127 H    -0.01336   -0.00960    0.00028
128 H    -0.05028   -0.05080   -0.02571
129 H    -0.02887    0.02789   -0.01151
130 H    -0.00527   -0.01019    0.00298
131 H    -0.00173   -0.00673    0.00066
132 H     0.02673    0.00026   -0.01968
133 H     0.03307    0.01972   -0.00852
134 H     0.00334    0.00199   -0.03553
135 H     0.02019    0.04997    0.00720
136 H     0.00102    0.00514    0.01508
137 H     0.00631    0.03360    0.01374
138 H     0.00775    0.00130   -0.00425
139 O     0.00523   -0.01652   -0.02568
140 O    -0.01283   -0.00266    0.08354
141 O    -0.00542   -0.03865   -0.00610
142 O     0.04313    0.03511   -0.00274
143 O     0.00435   -0.00811   -0.00278
144 O    -0.05399    0.00854    0.04031
145 O    -0.07992    0.02443    0.07382
146 O    -0.07152   -0.04932   -0.00475
147 H     0.00029    0.00398    0.00151
148 H     0.00229    0.00199    0.00533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144309    1.478518   14.201967    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441849    3.692936   14.182180    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737481    1.480375   14.203933    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012199    3.697678   14.189315    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283797    4.448288   16.347141    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987783    2.201817   16.334545    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698564    4.445683   16.268744    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428747    2.201055   16.293992    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726283    5.930345   14.193996    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010992    8.148185   14.188611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291899    5.910664   14.208335    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578059    8.154126   14.177208    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578350    6.657760   16.270502    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283820    8.856683   16.285234    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000326    6.655552   16.310308    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293621    1.468966   14.184435    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580529    3.704430   14.185667    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166797    4.446672   16.259004    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581193    2.203604   16.307886    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158588    5.929369   14.184064    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440065    8.147050   14.183350    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717888    8.882166   16.274622    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432267    6.668137   16.305570    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143477    8.880816   16.274427    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353999    1.863041   19.730895    ( 0.0000,  0.0000,  0.0000)
  49 H      7.580275    2.593851   18.585516    ( 0.0000,  0.0000,  0.0000)
  50 H      6.132538    2.343383   20.102618    ( 0.0000,  0.0000,  0.0000)
  51 H      3.086751    4.547876   19.681359    ( 0.0000,  0.0000,  0.0000)
  52 H      4.243335    4.511091   18.581532    ( 0.0000,  0.0000,  0.0000)
  53 H      0.889110    4.039816   19.672240    ( 0.0000,  0.0000,  0.0000)
  54 H      1.515757    4.931388   18.530449    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707965    1.430305   20.041399    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649951    3.180286   20.034246    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430535    6.212551   19.668069    ( 0.0000,  0.0000,  0.0000)
  58 H      7.578383    6.565320   18.569373    ( 0.0000,  0.0000,  0.0000)
  59 H      6.731009    6.658926   19.995531    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053587    9.030254   19.671157    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200271    8.885882   18.580519    ( 0.0000,  0.0000,  0.0000)
  62 H      0.788310    8.491816   19.705914    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357044    9.389571   18.549747    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865948    5.934398   20.287519    ( 0.0000,  0.0000,  0.0000)
  65 H      4.855985    7.519777   20.268409    ( 0.0000,  0.0000,  0.0000)
  66 O      7.673883    2.504769   19.590492    ( 0.0000,  0.0000,  0.0000)
  67 O      4.104385    4.447529   19.582957    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337650    0.424249   19.561277    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148204    2.304300   20.425296    ( 0.0000,  0.0000,  0.0000)
  70 O      7.711076    6.613516   19.573083    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068052    8.957736   19.582172    ( 0.0000,  0.0000,  0.0000)
  72 O      1.474597    4.870356   19.542636    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369335    6.732172   20.625252    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853999    1.481596   14.197364    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148354    3.694345   14.185406    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447204    1.480342   14.204787    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724424    3.694591   14.182349    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995856    4.443602   16.331728    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695132    2.196456   16.328711    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414130    4.445608   16.248142    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137992    2.204639   16.293892    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439388    5.932533   14.190989    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723457    8.149659   14.189693    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004926    5.909350   14.209956    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289956    8.152597   14.182354    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291746    6.653800   16.280072    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998360    8.849443   16.297145    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713169    6.654969   16.310132    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005160    1.464769   14.186653    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292489    3.699554   14.179931    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.878200    4.451185   16.279192    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292998    2.197914   16.309663    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870365    5.928194   14.187862    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152425    8.148591   14.178987    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428780    8.881638   16.274686    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145733    6.672772   16.298583    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854294    8.884564   16.261707    ( 0.0000,  0.0000,  0.0000)
 122 H      8.172603    1.615142   19.691967    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031252    2.728114   18.641703    ( 0.0000,  0.0000,  0.0000)
 124 H     13.618457    2.533813   20.225550    ( 0.0000,  0.0000,  0.0000)
 125 H      9.998484    4.663800   19.948924    ( 0.0000,  0.0000,  0.0000)
 126 H     11.622127    4.600091   18.550052    ( 0.0000,  0.0000,  0.0000)
 127 H      8.558066    3.804146   20.009931    ( 0.0000,  0.0000,  0.0000)
 128 H     12.313746    1.623476   20.121191    ( 0.0000,  0.0000,  0.0000)
 129 H     12.002609    3.698424   19.891809    ( 0.0000,  0.0000,  0.0000)
 130 H      8.431347    5.554029   19.939728    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101428    7.064835   18.556497    ( 0.0000,  0.0000,  0.0000)
 132 H     13.821621    6.716909   20.095368    ( 0.0000,  0.0000,  0.0000)
 133 H     10.757579    8.902064   19.659345    ( 0.0000,  0.0000,  0.0000)
 134 H     11.920927    8.885009   18.583625    ( 0.0000,  0.0000,  0.0000)
 135 H      8.533583    8.206072   19.685117    ( 0.0000,  0.0000,  0.0000)
 136 H      9.061568    9.112434   18.521135    ( 0.0000,  0.0000,  0.0000)
 137 H     12.339240    5.792686   20.031545    ( 0.0000,  0.0000,  0.0000)
 138 H     12.356459    7.514378   20.109426    ( 0.0000,  0.0000,  0.0000)
 139 O     15.239661    2.715736   19.625777    ( 0.0000,  0.0000,  0.0000)
 140 O     11.560590    4.622748   19.559391    ( 0.0000,  0.0000,  0.0000)
 141 O      9.032555    0.166237   19.537030    ( 0.0000,  0.0000,  0.0000)
 142 O     12.636964    2.512455   20.452762    ( 0.0000,  0.0000,  0.0000)
 143 O     15.225439    7.011056   19.562432    ( 0.0000,  0.0000,  0.0000)
 144 O     11.769849    8.884595   19.583550    ( 0.0000,  0.0000,  0.0000)
 145 O      9.022597    4.675621   20.305446    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832551    6.644725   20.450362    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304127    2.933381   17.230371    ( 0.0000,  0.0000,  0.0000)
 148 H     14.003785    2.933526   17.215902    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:01  -4.10   +inf  -544.384308    3             
iter:   2  18:50:51  -4.51  -3.20  -544.375697    3             
iter:   3  18:51:40  -5.30  -3.29  -544.366773    3             
iter:   4  18:52:29  -5.44  -3.66  -544.365631    3             
iter:   5  18:53:19  -5.71  -3.87  -544.364960    2             
iter:   6  18:54:08  -6.05  -3.97  -544.364697    2             
iter:   7  18:54:57  -6.54  -4.07  -544.364649    2             
iter:   8  18:55:47  -6.33  -4.23  -544.364746    2             
iter:   9  18:56:36  -6.92  -4.45  -544.364797    2             
iter:  10  18:57:25  -7.09  -4.38  -544.364690    2             
iter:  11  18:58:15  -7.33  -4.66  -544.364661    2             
iter:  12  18:59:04  -7.38  -4.76  -544.364617    2             
iter:  13  18:59:53  -7.80  -4.79  -544.364621    2             

Converged after 13 iterations.

Dipole moment: (93.623070, -15.380821, 0.977584) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.032891
Potential:     +914.990469
External:        +0.000000
XC:            -256.670988
Entropy (-ST):   -1.013355
Local:          +21.855466
--------------------------
Free energy:   -544.871298
Extrapolated:  -544.364621

Fermi level: -1.91066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02882    0.38262
  0   593     -1.98346    0.33719
  0   594     -1.89688    0.23280
  0   595     -1.87427    0.20501

  1   592     -2.03869    0.39125
  1   593     -2.03255    0.38594
  1   594     -1.99100    0.34535
  1   595     -1.86219    0.19057


No gap

Forces in eV/Ang:
  0 Cu    0.00139   -0.00706    0.03379
  1 Cu   -0.00787    0.00227    0.05340
  2 Cu    0.00013   -0.00582    0.03819
  3 Cu    0.00249    0.00258    0.03226
  4 Cu   -0.00706   -0.01596   -0.07136
  5 Cu   -0.00479    0.01775    0.05366
  6 Cu   -0.00634   -0.00810   -0.05295
  7 Cu   -0.02371   -0.01055   -0.07285
  8 Cu    0.00295    0.00209   -0.00538
  9 Cu   -0.00077   -0.00358   -0.00452
 10 Cu   -0.00285    0.00055    0.00150
 11 Cu    0.00235    0.00001   -0.00094
 12 Cu    0.00330   -0.00328    0.00148
 13 Cu    0.00561    0.00189   -0.00170
 14 Cu   -0.00108   -0.00050    0.00987
 15 Cu    0.00317    0.00323   -0.00343
 16 Cu    0.00006    0.00450    0.04831
 17 Cu    0.00933   -0.00044    0.03864
 18 Cu    0.00622   -0.00017    0.03479
 19 Cu   -0.00974   -0.00072    0.03985
 20 Cu   -0.01566   -0.03955   -0.01996
 21 Cu   -0.00377    0.01036   -0.05184
 22 Cu   -0.01454    0.01937   -0.06326
 23 Cu    0.00452   -0.00034   -0.00288
 24 Cu   -0.00138    0.00051    0.00709
 25 Cu   -0.00137   -0.00461    0.01152
 26 Cu    0.00023   -0.00089    0.00745
 27 Cu   -0.00116    0.00687   -0.00584
 28 Cu    0.00307   -0.00025    0.00430
 29 Cu    0.00395   -0.00100    0.00405
 30 Cu    0.00213   -0.00284    0.04940
 31 Cu    0.00801    0.00037    0.04498
 32 Cu    0.00474    0.00324   -0.10471
 33 Cu    0.00570   -0.01818   -0.08606
 34 Cu    0.00258   -0.00164    0.00245
 35 Cu    0.00005    0.00037    0.00449
 36 Cu   -0.00184    0.00106   -0.00341
 37 Cu   -0.00096    0.00047   -0.00762
 38 Cu   -0.00320    0.00117    0.04092
 39 Cu    0.00252    0.00886    0.05587
 40 Cu   -0.00721   -0.00103   -0.07284
 41 Cu   -0.00201   -0.01011   -0.05825
 42 Cu    0.00446    0.00724   -0.03023
 43 Cu   -0.00524   -0.00101    0.00196
 44 Cu    0.00062    0.00342   -0.00104
 45 Cu   -0.00308    0.00133   -0.00091
 46 Cu   -0.00340   -0.00207    0.00022
 47 Cu    0.00375   -0.00536   -0.00386
 48 H     0.02832   -0.04154   -0.00804
 49 H    -0.01318    0.00311   -0.02510
 50 H     0.03274   -0.00621   -0.01031
 51 H    -0.00032    0.00160    0.00413
 52 H     0.01106   -0.00338    0.00426
 53 H     0.01331    0.01809    0.00804
 54 H     0.01100    0.01427   -0.02244
 55 H    -0.00882   -0.02338   -0.00478
 56 H     0.01602   -0.01670    0.01359
 57 H     0.01986   -0.02729   -0.00525
 58 H    -0.01648   -0.01077    0.01780
 59 H    -0.00592    0.00392   -0.01534
 60 H     0.06736   -0.00298    0.00394
 61 H     0.00981    0.00336    0.02422
 62 H     0.01317    0.00658   -0.00826
 63 H    -0.00260   -0.00372    0.01126
 64 H    -0.01401   -0.01812   -0.00757
 65 H     0.00560   -0.00399    0.00369
 66 O     0.05755   -0.02166    0.02957
 67 O     0.00076   -0.01162   -0.01148
 68 O     0.00209   -0.01333   -0.00726
 69 O    -0.04477    0.04883    0.00797
 70 O     0.01360    0.03228   -0.00621
 71 O    -0.08533    0.00355   -0.02809
 72 O     0.00929   -0.04239    0.02184
 73 O     0.00143    0.03662    0.02332
 74 Cu    0.00307   -0.00493    0.03574
 75 Cu   -0.00830    0.00104    0.05220
 76 Cu   -0.00212   -0.00551    0.03944
 77 Cu    0.00071    0.00271    0.02903
 78 Cu   -0.02099   -0.01509   -0.06686
 79 Cu   -0.00099    0.02107    0.04031
 80 Cu   -0.00589   -0.01915   -0.06765
 81 Cu   -0.02402   -0.00779   -0.07229
 82 Cu    0.00361   -0.00092   -0.00279
 83 Cu   -0.00202   -0.00017   -0.00316
 84 Cu   -0.00618   -0.00073   -0.00416
 85 Cu   -0.00071    0.00286   -0.00563
 86 Cu    0.00873   -0.00386   -0.00085
 87 Cu    0.00857   -0.00218    0.00048
 88 Cu   -0.00175   -0.00294    0.01313
 89 Cu   -0.00309   -0.00504   -0.00130
 90 Cu   -0.00123    0.00322    0.04982
 91 Cu    0.00911    0.00075    0.03905
 92 Cu    0.00503    0.00134    0.03596
 93 Cu   -0.00914   -0.00127    0.04358
 94 Cu   -0.01145   -0.03895   -0.00834
 95 Cu    0.00010    0.01408   -0.05762
 96 Cu   -0.01740    0.01876   -0.07241
 97 Cu    0.00411   -0.00032   -0.00210
 98 Cu    0.00057   -0.00100    0.00365
 99 Cu    0.00104   -0.00043    0.00390
100 Cu    0.00180   -0.00249    0.00552
101 Cu    0.00033   -0.00375   -0.00831
102 Cu   -0.00411    0.00081   -0.00751
103 Cu    0.00142    0.00528   -0.00281
104 Cu    0.00010   -0.00179    0.05055
105 Cu    0.00732    0.00065    0.04345
106 Cu    0.00992   -0.00029   -0.08669
107 Cu    0.00089   -0.00677   -0.08371
108 Cu    0.00220   -0.00081   -0.00116
109 Cu    0.00080    0.00151    0.00126
110 Cu   -0.00683   -0.00469    0.00025
111 Cu   -0.00437    0.00307   -0.00184
112 Cu   -0.00307    0.00191    0.03945
113 Cu    0.00051    0.00577    0.05444
114 Cu   -0.00710   -0.01087   -0.07443
115 Cu    0.00326   -0.00856   -0.06584
116 Cu    0.00304    0.00371   -0.02650
117 Cu   -0.00384   -0.00355    0.00607
118 Cu   -0.00274    0.00474   -0.00337
119 Cu   -0.00581   -0.00001    0.00108
120 Cu   -0.00195    0.00878    0.00304
121 Cu    0.00468   -0.00294    0.00598
122 H    -0.01656    0.02389    0.00421
123 H    -0.00262   -0.00776   -0.03762
124 H     0.02636    0.00827   -0.01120
125 H    -0.03816    0.01345    0.01802
126 H    -0.03219    0.02405    0.06291
127 H     0.00738    0.06580    0.02948
128 H    -0.01506   -0.01408   -0.01562
129 H    -0.02344    0.01569   -0.00482
130 H    -0.01899    0.00802   -0.01832
131 H    -0.00024   -0.00958   -0.02053
132 H    -0.01702   -0.00243   -0.00164
133 H    -0.03752    0.01350   -0.00054
134 H     0.00063    0.00275   -0.01537
135 H    -0.05325   -0.08768    0.01951
136 H    -0.00043   -0.00897    0.02216
137 H    -0.01119    0.01331    0.01227
138 H     0.00460   -0.00593    0.00182
139 O    -0.04444    0.06227    0.04414
140 O    -0.01595   -0.01399   -0.08538
141 O     0.05342    0.12069   -0.03179
142 O    -0.03068    0.01953   -0.00197
143 O    -0.04141    0.02593    0.03343
144 O     0.05301    0.00408    0.01735
145 O     0.02919   -0.10144    0.05854
146 O     0.02191    0.01025   -0.02560
147 H     0.00260   -0.00064    0.00504
148 H     0.00088   -0.00355    0.00434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143977    1.478991   14.202074    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442446    3.692987   14.182529    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737211    1.480026   14.203395    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012672    3.697272   14.189271    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283848    4.449103   16.348121    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987828    2.201319   16.334570    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698262    4.446288   16.268751    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428287    2.201557   16.294803    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725927    5.930125   14.194039    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011190    8.147891   14.188064    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291225    5.911241   14.208646    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577833    8.153964   14.177771    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577867    6.657423   16.272614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284121    8.856367   16.286802    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000618    6.655627   16.312248    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293756    1.468549   14.185099    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580059    3.704508   14.186530    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166731    4.447237   16.258455    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580447    2.203883   16.308027    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158920    5.929448   14.183856    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439914    8.147159   14.183022    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717966    8.882095   16.275441    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431978    6.668195   16.305651    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143188    8.880999   16.274572    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355529    1.860990   19.731451    ( 0.0000,  0.0000,  0.0000)
  49 H      7.586587    2.597715   18.583349    ( 0.0000,  0.0000,  0.0000)
  50 H      6.134020    2.343762   20.099268    ( 0.0000,  0.0000,  0.0000)
  51 H      3.085456    4.546422   19.683075    ( 0.0000,  0.0000,  0.0000)
  52 H      4.242154    4.509127   18.580642    ( 0.0000,  0.0000,  0.0000)
  53 H      0.887896    4.039535   19.672434    ( 0.0000,  0.0000,  0.0000)
  54 H      1.514573    4.929114   18.531319    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707536    1.430205   20.040827    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649195    3.180037   20.033936    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432616    6.212239   19.666654    ( 0.0000,  0.0000,  0.0000)
  58 H      7.576850    6.569354   18.569602    ( 0.0000,  0.0000,  0.0000)
  59 H      6.727196    6.661341   19.993581    ( 0.0000,  0.0000,  0.0000)
  60 H      3.057434    9.029949   19.672078    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202397    8.883492   18.582794    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791082    8.491830   19.705124    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360086    9.390435   18.551199    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867216    5.932341   20.285522    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856276    7.519333   20.267744    ( 0.0000,  0.0000,  0.0000)
  66 O      7.676386    2.506097   19.587315    ( 0.0000,  0.0000,  0.0000)
  67 O      4.104158    4.447538   19.582901    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339913    0.423576   19.560309    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147595    2.306088   20.423711    ( 0.0000,  0.0000,  0.0000)
  70 O      7.705120    6.618047   19.571756    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066245    8.956489   19.579091    ( 0.0000,  0.0000,  0.0000)
  72 O      1.475550    4.869831   19.543991    ( 0.0000,  0.0000,  0.0000)
  73 O      5.371341    6.731764   20.625110    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853153    1.481659   14.197752    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147998    3.694340   14.185893    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446962    1.479922   14.205622    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724480    3.694312   14.181665    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995524    4.443535   16.331761    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694939    2.196054   16.327409    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413987    4.446151   16.248787    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136716    2.204761   16.293687    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438646    5.932828   14.190700    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723955    8.149610   14.190054    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004785    5.909549   14.209818    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290742    8.152692   14.181973    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291865    6.653623   16.280135    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998363    8.849279   16.296255    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712736    6.655692   16.310132    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005673    1.464647   14.186923    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292710    3.699560   14.180133    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877528    4.451463   16.280708    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292501    2.198484   16.310592    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869392    5.928352   14.188127    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151993    8.148337   14.180066    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428466    8.881491   16.273883    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145055    6.672888   16.299486    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852875    8.884879   16.262046    ( 0.0000,  0.0000,  0.0000)
 122 H      8.174828    1.622159   19.690373    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031078    2.724785   18.640786    ( 0.0000,  0.0000,  0.0000)
 124 H     13.619632    2.538137   20.225805    ( 0.0000,  0.0000,  0.0000)
 125 H      9.976856    4.675103   19.963726    ( 0.0000,  0.0000,  0.0000)
 126 H     11.615640    4.615502   18.552856    ( 0.0000,  0.0000,  0.0000)
 127 H      8.544924    3.810619   20.020699    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309610    1.624360   20.121308    ( 0.0000,  0.0000,  0.0000)
 129 H     11.994571    3.715804   19.891250    ( 0.0000,  0.0000,  0.0000)
 130 H      8.412570    5.565190   19.947322    ( 0.0000,  0.0000,  0.0000)
 131 H     15.102324    7.066968   18.554716    ( 0.0000,  0.0000,  0.0000)
 132 H     13.820047    6.716912   20.096956    ( 0.0000,  0.0000,  0.0000)
 133 H     10.757803    8.905061   19.658003    ( 0.0000,  0.0000,  0.0000)
 134 H     11.923846    8.885444   18.582466    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534772    8.211762   19.687877    ( 0.0000,  0.0000,  0.0000)
 136 H      9.064007    9.114696   18.520437    ( 0.0000,  0.0000,  0.0000)
 137 H     12.335360    5.795281   20.033757    ( 0.0000,  0.0000,  0.0000)
 138 H     12.358270    7.516302   20.112089    ( 0.0000,  0.0000,  0.0000)
 139 O     15.240338    2.716686   19.627076    ( 0.0000,  0.0000,  0.0000)
 140 O     11.557394    4.635634   19.561957    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036017    0.171016   19.535515    ( 0.0000,  0.0000,  0.0000)
 142 O     12.634202    2.516118   20.453861    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226419    7.012116   19.565369    ( 0.0000,  0.0000,  0.0000)
 144 O     11.773241    8.885299   19.585728    ( 0.0000,  0.0000,  0.0000)
 145 O      9.004231    4.684066   20.324916    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832768    6.646175   20.451926    ( 0.0000,  0.0000,  0.0000)
 147 H      6.301527    2.935586   17.229102    ( 0.0000,  0.0000,  0.0000)
 148 H     14.002142    2.935664   17.215517    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:01:19  -3.74   +inf  -544.379057    3             
iter:   2  19:02:08  -5.00  -3.34  -544.372944    2             
iter:   3  19:02:57  -5.33  -3.50  -544.369594    3             
iter:   4  19:03:47  -4.95  -3.62  -544.368048    3             
iter:   5  19:04:37  -5.53  -3.61  -544.366722    2             
iter:   6  19:05:26  -5.95  -3.73  -544.366330    2             
iter:   7  19:06:15  -6.05  -3.91  -544.366136    2             
iter:   8  19:07:05  -6.04  -4.06  -544.365994    2             
iter:   9  19:07:54  -6.55  -4.21  -544.365909    2             
iter:  10  19:08:43  -6.86  -4.38  -544.365892    2             
iter:  11  19:09:33  -7.05  -4.49  -544.365896    2             
iter:  12  19:10:22  -6.74  -4.57  -544.365905    2             
iter:  13  19:11:11  -7.71  -4.64  -544.365917    2             

Converged after 13 iterations.

Dipole moment: (93.573266, -15.467080, 0.968834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.624325
Potential:     +915.452440
External:        +0.000000
XC:            -256.542094
Entropy (-ST):   -1.013283
Local:          +21.854703
--------------------------
Free energy:   -544.872558
Extrapolated:  -544.365917

Fermi level: -1.91369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03194    0.38270
  0   593     -1.98646    0.33715
  0   594     -1.89987    0.23275
  0   595     -1.87720    0.20488

  1   592     -2.04198    0.39147
  1   593     -2.03573    0.38606
  1   594     -1.99384    0.34514
  1   595     -1.86499    0.19030


No gap

Forces in eV/Ang:
  0 Cu    0.00154   -0.00701    0.03336
  1 Cu   -0.00793    0.00258    0.05298
  2 Cu    0.00071   -0.00589    0.03947
  3 Cu    0.00320    0.00295    0.03300
  4 Cu   -0.00789   -0.01508   -0.07110
  5 Cu   -0.00668    0.01865    0.05278
  6 Cu   -0.00531   -0.00893   -0.05123
  7 Cu   -0.02283   -0.00920   -0.07322
  8 Cu    0.00404    0.00271   -0.00269
  9 Cu   -0.00397   -0.00437   -0.00436
 10 Cu   -0.00251    0.00388    0.00698
 11 Cu   -0.00023    0.00178    0.00311
 12 Cu    0.00088   -0.00354   -0.00078
 13 Cu   -0.00046    0.00554   -0.00276
 14 Cu    0.00152   -0.00505    0.01104
 15 Cu    0.00405    0.00218   -0.00366
 16 Cu   -0.00038    0.00443    0.04778
 17 Cu    0.00921   -0.00009    0.03833
 18 Cu    0.00626   -0.00012    0.03493
 19 Cu   -0.00997   -0.00102    0.03886
 20 Cu   -0.01398   -0.03953   -0.02084
 21 Cu   -0.00449    0.00941   -0.05152
 22 Cu   -0.01501    0.01851   -0.06154
 23 Cu    0.00702   -0.00078    0.00046
 24 Cu   -0.00236    0.00216    0.01471
 25 Cu    0.00111   -0.00887    0.01442
 26 Cu    0.00187   -0.00030    0.00789
 27 Cu    0.00085    0.00867   -0.01133
 28 Cu    0.00071    0.00127    0.00282
 29 Cu    0.00074   -0.00065    0.00154
 30 Cu    0.00232   -0.00270    0.04862
 31 Cu    0.00780    0.00012    0.04533
 32 Cu    0.00579    0.00330   -0.10275
 33 Cu    0.00614   -0.01727   -0.08353
 34 Cu    0.00176   -0.00038    0.00175
 35 Cu    0.00134    0.00039    0.00322
 36 Cu   -0.00264   -0.00253    0.00012
 37 Cu    0.00079    0.00175   -0.00596
 38 Cu   -0.00199    0.00141    0.04257
 39 Cu    0.00299    0.00845    0.05611
 40 Cu   -0.00780   -0.00184   -0.07371
 41 Cu   -0.00321   -0.01116   -0.05943
 42 Cu    0.00364    0.00595   -0.03026
 43 Cu   -0.00836   -0.00358    0.00406
 44 Cu    0.00111    0.00335    0.00223
 45 Cu   -0.00604    0.00272   -0.00452
 46 Cu   -0.00283   -0.00039    0.00293
 47 Cu    0.00334   -0.00410   -0.00159
 48 H    -0.02064    0.03979   -0.00626
 49 H    -0.01413    0.00763   -0.06739
 50 H    -0.03882   -0.00061    0.00727
 51 H     0.02525    0.00695   -0.00744
 52 H     0.00258   -0.00101    0.02246
 53 H     0.02329    0.02821    0.01955
 54 H     0.02038    0.02314   -0.01234
 55 H     0.00535    0.01210    0.00500
 56 H     0.00189    0.02077   -0.00696
 57 H    -0.01030    0.00917    0.00454
 58 H    -0.02812   -0.01895   -0.06374
 59 H    -0.08480    0.01724    0.01096
 60 H    -0.09982    0.00323   -0.00708
 61 H     0.00899   -0.00604   -0.13316
 62 H    -0.00928   -0.02144   -0.00548
 63 H    -0.00285   -0.00285   -0.06051
 64 H     0.02134    0.04235    0.02032
 65 H     0.02457   -0.03391    0.02049
 66 O    -0.04940    0.11649    0.07333
 67 O    -0.01694   -0.00595   -0.02214
 68 O     0.00719    0.02628    0.07090
 69 O     0.04559   -0.05293   -0.00064
 70 O     0.13395    0.02966    0.06086
 71 O     0.11133    0.00727    0.16199
 72 O    -0.01191   -0.06173   -0.01356
 73 O    -0.08567    0.00417   -0.02406
 74 Cu    0.00228   -0.00512    0.03800
 75 Cu   -0.00879    0.00042    0.05486
 76 Cu   -0.00228   -0.00556    0.04026
 77 Cu   -0.00013    0.00208    0.03094
 78 Cu   -0.02205   -0.01711   -0.06443
 79 Cu   -0.00064    0.02049    0.04451
 80 Cu   -0.00468   -0.02011   -0.06535
 81 Cu   -0.02456   -0.00757   -0.06803
 82 Cu    0.00790   -0.00265   -0.00388
 83 Cu   -0.00214   -0.00129   -0.00281
 84 Cu   -0.00690    0.00017   -0.00868
 85 Cu   -0.00181    0.00368   -0.00075
 86 Cu    0.00793    0.00207   -0.00247
 87 Cu    0.00658   -0.00045    0.00570
 88 Cu   -0.00156   -0.00536    0.01633
 89 Cu   -0.00042   -0.00563    0.00317
 90 Cu   -0.00069    0.00348    0.05239
 91 Cu    0.00993    0.00086    0.04084
 92 Cu    0.00428    0.00144    0.03808
 93 Cu   -0.00947   -0.00069    0.04592
 94 Cu   -0.01149   -0.03816   -0.00678
 95 Cu    0.00021    0.01462   -0.05689
 96 Cu   -0.01698    0.01836   -0.07057
 97 Cu    0.00679   -0.00133    0.00163
 98 Cu   -0.00238    0.00120    0.00091
 99 Cu    0.00286   -0.00161    0.00678
100 Cu   -0.00274   -0.00323    0.00824
101 Cu   -0.00309   -0.00098   -0.00224
102 Cu   -0.00341    0.00217   -0.00214
103 Cu    0.00204    0.00141    0.00172
104 Cu    0.00018   -0.00200    0.05325
105 Cu    0.00822    0.00051    0.04586
106 Cu    0.00940    0.00028   -0.08536
107 Cu    0.00072   -0.00746   -0.08034
108 Cu   -0.00033   -0.00036   -0.00239
109 Cu    0.00084    0.00255    0.00131
110 Cu   -0.00418   -0.00695    0.00298
111 Cu   -0.00354    0.00200   -0.00157
112 Cu   -0.00350    0.00209    0.04078
113 Cu   -0.00012    0.00655    0.05572
114 Cu   -0.00584   -0.00945   -0.07213
115 Cu    0.00297   -0.00624   -0.06266
116 Cu    0.00239    0.00347   -0.02516
117 Cu   -0.00229   -0.00470    0.00929
118 Cu   -0.00273    0.00832   -0.00739
119 Cu   -0.00670    0.00164    0.01184
120 Cu   -0.00044    0.00841    0.00585
121 Cu    0.01085   -0.00270    0.00748
122 H     0.05957   -0.10505    0.01748
123 H     0.00844    0.00277    0.04261
124 H    -0.13405   -0.01115    0.02030
125 H    -0.06202    0.01348    0.04558
126 H    -0.03215    0.01832    0.04846
127 H     0.02945    0.10708    0.05636
128 H     0.04789    0.09992    0.02553
129 H     0.01714   -0.06353    0.01163
130 H    -0.00821    0.00334   -0.01441
131 H     0.01455   -0.01426    0.13768
132 H     0.01262   -0.00402   -0.00773
133 H     0.06100    0.00769    0.00552
134 H    -0.00446    0.00292    0.09751
135 H    -0.02111   -0.03953    0.00064
136 H    -0.00215   -0.01160   -0.01092
137 H    -0.00788    0.00435    0.00662
138 H    -0.00203    0.00956   -0.00054
139 O    -0.00328   -0.03883   -0.04838
140 O    -0.08786    0.05848   -0.08618
141 O     0.00983    0.05166    0.02194
142 O     0.08293   -0.07575   -0.08124
143 O    -0.02224   -0.00484   -0.15666
144 O    -0.05864    0.01840   -0.11934
145 O     0.09672   -0.14222    0.14060
146 O     0.00131    0.01091   -0.00415
147 H     0.00705   -0.00528    0.00933
148 H     0.00310   -0.00942    0.00863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144097    1.478820   14.202035    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442230    3.692969   14.182403    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737309    1.480153   14.203589    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012501    3.697419   14.189287    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283829    4.448808   16.347766    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987811    2.201499   16.334561    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698371    4.446069   16.268749    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428453    2.201375   16.294509    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726056    5.930205   14.194024    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011118    8.147997   14.188262    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291469    5.911032   14.208534    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577914    8.154023   14.177567    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578042    6.657545   16.271850    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284012    8.856482   16.286234    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000512    6.655600   16.311546    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293707    1.468700   14.184859    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580229    3.704480   14.186218    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166755    4.447033   16.258654    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580717    2.203782   16.307976    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158800    5.929419   14.183931    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439969    8.147120   14.183140    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717938    8.882121   16.275144    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432083    6.668174   16.305622    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143293    8.880933   16.274520    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354975    1.861732   19.731250    ( 0.0000,  0.0000,  0.0000)
  49 H      7.584304    2.596317   18.584132    ( 0.0000,  0.0000,  0.0000)
  50 H      6.133484    2.343625   20.100480    ( 0.0000,  0.0000,  0.0000)
  51 H      3.085924    4.546948   19.682454    ( 0.0000,  0.0000,  0.0000)
  52 H      4.242581    4.509837   18.580964    ( 0.0000,  0.0000,  0.0000)
  53 H      0.888335    4.039637   19.672364    ( 0.0000,  0.0000,  0.0000)
  54 H      1.515001    4.929936   18.531004    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707691    1.430241   20.041034    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649468    3.180127   20.034048    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431863    6.212352   19.667166    ( 0.0000,  0.0000,  0.0000)
  58 H      7.577405    6.567895   18.569519    ( 0.0000,  0.0000,  0.0000)
  59 H      6.728575    6.660467   19.994287    ( 0.0000,  0.0000,  0.0000)
  60 H      3.056043    9.030059   19.671745    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201628    8.884357   18.581971    ( 0.0000,  0.0000,  0.0000)
  62 H      0.790079    8.491825   19.705410    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358986    9.390123   18.550674    ( 0.0000,  0.0000,  0.0000)
  64 H      4.866758    5.933085   20.286245    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856171    7.519494   20.267985    ( 0.0000,  0.0000,  0.0000)
  66 O      7.675480    2.505617   19.588464    ( 0.0000,  0.0000,  0.0000)
  67 O      4.104240    4.447534   19.582921    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339094    0.423819   19.560659    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147815    2.305441   20.424284    ( 0.0000,  0.0000,  0.0000)
  70 O      7.707275    6.616408   19.572236    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066898    8.956940   19.580206    ( 0.0000,  0.0000,  0.0000)
  72 O      1.475205    4.870020   19.543501    ( 0.0000,  0.0000,  0.0000)
  73 O      5.370615    6.731911   20.625162    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853459    1.481636   14.197612    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.148127    3.694342   14.185717    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447050    1.480074   14.205320    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724460    3.694412   14.181913    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995644    4.443559   16.331750    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695009    2.196200   16.327880    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.414039    4.445955   16.248553    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137177    2.204717   16.293761    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438914    5.932722   14.190804    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723775    8.149628   14.189923    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004836    5.909477   14.209868    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290458    8.152657   14.182111    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291822    6.653687   16.280112    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998362    8.849338   16.296577    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712893    6.655430   16.310132    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005487    1.464691   14.186826    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292630    3.699558   14.180060    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877771    4.451362   16.280160    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292681    2.198278   16.310256    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869744    5.928295   14.188031    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.152149    8.148429   14.179676    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.428580    8.881544   16.274174    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145300    6.672846   16.299160    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.853388    8.884765   16.261924    ( 0.0000,  0.0000,  0.0000)
 122 H      8.174023    1.619621   19.690949    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031141    2.725989   18.641118    ( 0.0000,  0.0000,  0.0000)
 124 H     13.619207    2.536573   20.225713    ( 0.0000,  0.0000,  0.0000)
 125 H      9.984679    4.671014   19.958372    ( 0.0000,  0.0000,  0.0000)
 126 H     11.617986    4.609928   18.551842    ( 0.0000,  0.0000,  0.0000)
 127 H      8.549677    3.808278   20.016804    ( 0.0000,  0.0000,  0.0000)
 128 H     12.311106    1.624041   20.121265    ( 0.0000,  0.0000,  0.0000)
 129 H     11.997478    3.709518   19.891452    ( 0.0000,  0.0000,  0.0000)
 130 H      8.419361    5.561153   19.944575    ( 0.0000,  0.0000,  0.0000)
 131 H     15.102000    7.066196   18.555360    ( 0.0000,  0.0000,  0.0000)
 132 H     13.820616    6.716911   20.096382    ( 0.0000,  0.0000,  0.0000)
 133 H     10.757722    8.903977   19.658488    ( 0.0000,  0.0000,  0.0000)
 134 H     11.922790    8.885287   18.582886    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534342    8.209704   19.686879    ( 0.0000,  0.0000,  0.0000)
 136 H      9.063125    9.113878   18.520690    ( 0.0000,  0.0000,  0.0000)
 137 H     12.336763    5.794343   20.032957    ( 0.0000,  0.0000,  0.0000)
 138 H     12.357615    7.515606   20.111126    ( 0.0000,  0.0000,  0.0000)
 139 O     15.240093    2.716343   19.626606    ( 0.0000,  0.0000,  0.0000)
 140 O     11.558550    4.630973   19.561029    ( 0.0000,  0.0000,  0.0000)
 141 O      9.034765    0.169288   19.536063    ( 0.0000,  0.0000,  0.0000)
 142 O     12.635201    2.514793   20.453464    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226064    7.011733   19.564307    ( 0.0000,  0.0000,  0.0000)
 144 O     11.772014    8.885045   19.584940    ( 0.0000,  0.0000,  0.0000)
 145 O      9.010874    4.681011   20.317874    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832690    6.645651   20.451360    ( 0.0000,  0.0000,  0.0000)
 147 H      6.302468    2.934789   17.229561    ( 0.0000,  0.0000,  0.0000)
 148 H     14.002736    2.934891   17.215656    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:36  -4.53   +inf  -544.371683    3             
iter:   2  19:13:26  -5.43  -3.60  -544.369013    2             
iter:   3  19:14:15  -5.88  -3.72  -544.367628    2             
iter:   4  19:15:04  -5.52  -3.88  -544.367033    3             
iter:   5  19:15:54  -6.13  -4.05  -544.366780    2             
iter:   6  19:16:43  -6.25  -4.15  -544.366564    2             
iter:   7  19:17:32  -6.68  -4.34  -544.366553    2             
iter:   8  19:18:21  -6.86  -4.42  -544.366565    2             
iter:   9  19:19:11  -6.97  -4.55  -544.366555    2             
iter:  10  19:20:00  -7.69  -4.65  -544.366517    2             

Converged after 10 iterations.

Dipole moment: (93.592398, -15.437085, 0.973001) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.503837
Potential:     +915.381131
External:        +0.000000
XC:            -256.581431
Entropy (-ST):   -1.013314
Local:          +21.844277
--------------------------
Free energy:   -544.873174
Extrapolated:  -544.366517

Fermi level: -1.91278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03096    0.38264
  0   593     -1.98560    0.33721
  0   594     -1.89901    0.23281
  0   595     -1.87633    0.20494

  1   592     -2.04095    0.39137
  1   593     -2.03477    0.38603
  1   594     -1.99303    0.34526
  1   595     -1.86413    0.19037


No gap

Forces in eV/Ang:
  0 Cu    0.00084   -0.00685    0.03234
  1 Cu   -0.00825    0.00237    0.05230
  2 Cu   -0.00055   -0.00569    0.03680
  3 Cu    0.00179    0.00277    0.03098
  4 Cu   -0.00742   -0.01588   -0.07103
  5 Cu   -0.00533    0.01836    0.05299
  6 Cu   -0.00584   -0.00863   -0.05148
  7 Cu   -0.02346   -0.01001   -0.07190
  8 Cu    0.00597    0.00235   -0.00473
  9 Cu   -0.00084   -0.00448   -0.00487
 10 Cu   -0.00191    0.00177    0.00470
 11 Cu    0.00037    0.00099    0.00065
 12 Cu    0.00121   -0.00414    0.00169
 13 Cu    0.00121    0.00597   -0.00322
 14 Cu    0.00077   -0.00319    0.01090
 15 Cu    0.00443    0.00345   -0.00362
 16 Cu   -0.00011    0.00430    0.04742
 17 Cu    0.00962   -0.00006    0.03795
 18 Cu    0.00544   -0.00032    0.03363
 19 Cu   -0.01011   -0.00078    0.03841
 20 Cu   -0.01476   -0.03953   -0.01902
 21 Cu   -0.00384    0.01010   -0.05078
 22 Cu   -0.01495    0.01909   -0.06164
 23 Cu    0.00732    0.00010   -0.00099
 24 Cu   -0.00259    0.00179    0.01124
 25 Cu   -0.00057   -0.00658    0.01256
 26 Cu   -0.00032   -0.00111    0.00623
 27 Cu    0.00029    0.00590   -0.00725
 28 Cu    0.00003    0.00042    0.00056
 29 Cu    0.00116   -0.00209    0.00156
 30 Cu    0.00243   -0.00267    0.04834
 31 Cu    0.00842    0.00001    0.04448
 32 Cu    0.00529    0.00299   -0.10360
 33 Cu    0.00621   -0.01790   -0.08650
 34 Cu    0.00069   -0.00159    0.00112
 35 Cu    0.00025    0.00092    0.00228
 36 Cu   -0.00130   -0.00089    0.00043
 37 Cu    0.00090    0.00363   -0.00464
 38 Cu   -0.00347    0.00108    0.03982
 39 Cu    0.00173    0.00860    0.05422
 40 Cu   -0.00725   -0.00127   -0.07507
 41 Cu   -0.00210   -0.01025   -0.05810
 42 Cu    0.00429    0.00643   -0.03114
 43 Cu   -0.00528   -0.00224    0.00181
 44 Cu    0.00317    0.00404    0.00031
 45 Cu   -0.00461    0.00228   -0.00320
 46 Cu   -0.00233   -0.00201    0.00181
 47 Cu    0.00346   -0.00433   -0.00078
 48 H    -0.00280    0.01261   -0.00750
 49 H    -0.01704    0.00304   -0.05100
 50 H    -0.01427   -0.00273    0.00283
 51 H     0.01662    0.00566   -0.00406
 52 H     0.00689   -0.00088    0.01644
 53 H     0.02075    0.02370    0.01548
 54 H     0.01847    0.02172   -0.01664
 55 H     0.00036    0.00061    0.00198
 56 H     0.00679    0.00781   -0.00002
 57 H     0.00015   -0.00297    0.00224
 58 H    -0.02403   -0.01939   -0.03382
 59 H    -0.05572    0.01127    0.00209
 60 H    -0.04124    0.00075   -0.00569
 61 H     0.00582   -0.00086   -0.07632
 62 H    -0.00167   -0.01209   -0.00660
 63 H    -0.00339   -0.00453   -0.03491
 64 H     0.00834    0.02140    0.01121
 65 H     0.01820   -0.02236    0.01406
 66 O    -0.00259    0.06423    0.05607
 67 O    -0.00962   -0.01180   -0.01644
 68 O     0.00711    0.00897    0.04215
 69 O     0.00921   -0.01459    0.00169
 70 O     0.08506    0.02699    0.03710
 71 O     0.03311    0.00387    0.08796
 72 O    -0.00607   -0.05420   -0.00118
 73 O    -0.04806    0.01456   -0.00940
 74 Cu    0.00336   -0.00470    0.03562
 75 Cu   -0.00803    0.00030    0.05182
 76 Cu   -0.00143   -0.00528    0.03917
 77 Cu    0.00105    0.00193    0.02922
 78 Cu   -0.02186   -0.01629   -0.06735
 79 Cu   -0.00114    0.02079    0.04116
 80 Cu   -0.00514   -0.01953   -0.06932
 81 Cu   -0.02471   -0.00762   -0.07308
 82 Cu    0.00520   -0.00161   -0.00492
 83 Cu   -0.00278   -0.00032   -0.00417
 84 Cu   -0.00767    0.00058   -0.00871
 85 Cu   -0.00236    0.00367   -0.00434
 86 Cu    0.00739   -0.00094    0.00161
 87 Cu    0.00583   -0.00056    0.00627
 88 Cu   -0.00367   -0.00448    0.01713
 89 Cu   -0.00052   -0.00374    0.00498
 90 Cu   -0.00052    0.00316    0.04910
 91 Cu    0.00903    0.00086    0.03782
 92 Cu    0.00539    0.00110    0.03570
 93 Cu   -0.00859   -0.00054    0.04302
 94 Cu   -0.01163   -0.03865   -0.01036
 95 Cu    0.00003    0.01428   -0.05945
 96 Cu   -0.01739    0.01844   -0.07400
 97 Cu    0.00443   -0.00122   -0.00204
 98 Cu   -0.00196   -0.00026   -0.00029
 99 Cu    0.00171   -0.00161    0.00349
100 Cu    0.00064   -0.00294    0.00503
101 Cu   -0.00165   -0.00246   -0.00412
102 Cu   -0.00445    0.00177   -0.00018
103 Cu    0.00099    0.00248    0.00416
104 Cu    0.00008   -0.00180    0.04977
105 Cu    0.00737    0.00047    0.04252
106 Cu    0.01001    0.00023   -0.08883
107 Cu    0.00081   -0.00720   -0.08243
108 Cu    0.00084   -0.00014   -0.00363
109 Cu    0.00140    0.00214   -0.00014
110 Cu   -0.00396   -0.00606    0.00204
111 Cu   -0.00384    0.00241   -0.00007
112 Cu   -0.00279    0.00172    0.03952
113 Cu    0.00090    0.00664    0.05429
114 Cu   -0.00665   -0.01007   -0.07322
115 Cu    0.00280   -0.00713   -0.06605
116 Cu    0.00232    0.00361   -0.02613
117 Cu   -0.00383   -0.00421    0.00670
118 Cu   -0.00388    0.00609   -0.00793
119 Cu   -0.00597    0.00218    0.00921
120 Cu   -0.00094    0.00646    0.00682
121 Cu    0.01002   -0.00245    0.00751
122 H     0.02953   -0.06230    0.01299
123 H     0.00575    0.00155    0.01320
124 H    -0.07757   -0.00622    0.00948
125 H    -0.04383    0.00820    0.03057
126 H    -0.02682    0.01105    0.05109
127 H     0.02944    0.08879    0.04214
128 H     0.02726    0.05832    0.01088
129 H     0.00849   -0.04385    0.00644
130 H    -0.00195   -0.00281   -0.01640
131 H     0.00874   -0.01282    0.08101
132 H     0.00210   -0.00324   -0.00568
133 H     0.02563    0.00705    0.00423
134 H    -0.00397    0.00218    0.05661
135 H    -0.03446   -0.06046    0.00558
136 H    -0.00442   -0.01208    0.00183
137 H    -0.00781    0.00469    0.00668
138 H    -0.00051    0.00272   -0.00118
139 O    -0.01915   -0.00114   -0.01140
140 O    -0.04696    0.03534   -0.08012
141 O     0.02499    0.07813    0.00635
142 O     0.03938   -0.03735   -0.04332
143 O    -0.02958    0.01132   -0.08209
144 O    -0.01437    0.01693   -0.06405
145 O     0.07313   -0.12174    0.16012
146 O     0.00731    0.01188   -0.01020
147 H     0.00598   -0.00355    0.00880
148 H     0.00237   -0.00767    0.00492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143151    1.480181   14.201438    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444722    3.691046   14.183135    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736387    1.478014   14.202937    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014516    3.695207   14.190097    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284304    4.450512   16.351696    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986062    2.199778   16.336143    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697726    4.446528   16.269857    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.426085    2.202577   16.297090    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725519    5.928213   14.194315    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012293    8.146668   14.187659    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.289673    5.911671   14.211264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577584    8.152487   14.180259    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576798    6.656744   16.279828    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.285089    8.855784   16.292408    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003029    6.655186   16.316751    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294203    1.467146   14.188590    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579330    3.704759   14.189685    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166735    4.448519   16.256768    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578574    2.205428   16.310228    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159556    5.928388   14.182744    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439984    8.146915   14.182267    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718429    8.881684   16.277034    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431778    6.668000   16.305431    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142450    8.881752   16.274331    ( 0.0000,  0.0000,  0.0000)
  48 H      0.358475    1.857541   19.729339    ( 0.0000,  0.0000,  0.0000)
  49 H      7.630811    2.624395   18.574645    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138260    2.348400   20.086931    ( 0.0000,  0.0000,  0.0000)
  51 H      3.086012    4.540207   19.686754    ( 0.0000,  0.0000,  0.0000)
  52 H      4.244190    4.501138   18.577237    ( 0.0000,  0.0000,  0.0000)
  53 H      0.891520    4.037061   19.672591    ( 0.0000,  0.0000,  0.0000)
  54 H      1.521012    4.923637   18.533897    ( 0.0000,  0.0000,  0.0000)
  55 H      4.710536    1.433856   20.038334    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651092    3.185122   20.030855    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439471    6.211408   19.663775    ( 0.0000,  0.0000,  0.0000)
  58 H      7.578899    6.562528   18.571923    ( 0.0000,  0.0000,  0.0000)
  59 H      6.716765    6.661028   19.990999    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061918    9.034243   19.673035    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210872    8.881195   18.582342    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801283    8.490460   19.702686    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370262    9.391341   18.551810    ( 0.0000,  0.0000,  0.0000)
  64 H      4.870571    5.932714   20.281410    ( 0.0000,  0.0000,  0.0000)
  65 H      4.857292    7.519975   20.266603    ( 0.0000,  0.0000,  0.0000)
  66 O      7.691652    2.520853   19.580643    ( 0.0000,  0.0000,  0.0000)
  67 O      4.107339    4.444361   19.582336    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347899    0.421613   19.561693    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152300    2.310727   20.417406    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699538    6.617204   19.574415    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069727    8.958619   19.577945    ( 0.0000,  0.0000,  0.0000)
  72 O      1.485414    4.863867   19.543938    ( 0.0000,  0.0000,  0.0000)
  73 O      5.371680    6.733153   20.622453    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.850613    1.481326   14.198033    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147388    3.693026   14.187048    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445520    1.477780   14.207061    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724950    3.693036   14.180074    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995205    4.443607   16.331425    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.692314    2.194336   16.325432    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412018    4.446277   16.252173    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.131361    2.204948   16.294935    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.436789    5.932652   14.190136    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.726105    8.148958   14.190382    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004565    5.909707   14.209260    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293469    8.152176   14.181003    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292508    6.653020   16.279242    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998035    8.849276   16.294564    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712207    6.657214   16.309549    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.007151    1.463843   14.187896    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293815    3.699908   14.180499    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875042    4.451203   16.287118    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290585    2.200079   16.312721    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.866461    5.927231   14.190145    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150470    8.147355   14.182102    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426946    8.880956   16.272060    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.142586    6.672891   16.302908    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.848992    8.885776   16.264211    ( 0.0000,  0.0000,  0.0000)
 122 H      8.191304    1.641906   19.686979    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031976    2.715731   18.638789    ( 0.0000,  0.0000,  0.0000)
 124 H     13.615857    2.547890   20.224240    ( 0.0000,  0.0000,  0.0000)
 125 H      9.916295    4.707740   20.020494    ( 0.0000,  0.0000,  0.0000)
 126 H     11.586059    4.654606   18.561645    ( 0.0000,  0.0000,  0.0000)
 127 H      8.518395    3.828534   20.069910    ( 0.0000,  0.0000,  0.0000)
 128 H     12.301491    1.629227   20.124568    ( 0.0000,  0.0000,  0.0000)
 129 H     11.972214    3.758528   19.888667    ( 0.0000,  0.0000,  0.0000)
 130 H      8.365954    5.591536   19.983900    ( 0.0000,  0.0000,  0.0000)
 131 H     15.108655    7.068529   18.557556    ( 0.0000,  0.0000,  0.0000)
 132 H     13.817349    6.714520   20.101018    ( 0.0000,  0.0000,  0.0000)
 133 H     10.766055    8.908835   19.653767    ( 0.0000,  0.0000,  0.0000)
 134 H     11.935412    8.887100   18.582301    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539865    8.216143   19.696078    ( 0.0000,  0.0000,  0.0000)
 136 H      9.071660    9.108074   18.518742    ( 0.0000,  0.0000,  0.0000)
 137 H     12.324615    5.802519   20.042776    ( 0.0000,  0.0000,  0.0000)
 138 H     12.365019    7.523414   20.117816    ( 0.0000,  0.0000,  0.0000)
 139 O     15.242065    2.714939   19.626893    ( 0.0000,  0.0000,  0.0000)
 140 O     11.544532    4.672196   19.569023    ( 0.0000,  0.0000,  0.0000)
 141 O      9.043599    0.175430   19.533307    ( 0.0000,  0.0000,  0.0000)
 142 O     12.629183    2.522174   20.452831    ( 0.0000,  0.0000,  0.0000)
 143 O     15.230682    7.010796   19.565018    ( 0.0000,  0.0000,  0.0000)
 144 O     11.780000    8.888025   19.586634    ( 0.0000,  0.0000,  0.0000)
 145 O      8.965019    4.702716   20.404844    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833609    6.651000   20.457257    ( 0.0000,  0.0000,  0.0000)
 147 H      6.292123    2.942087   17.225447    ( 0.0000,  0.0000,  0.0000)
 148 H     13.995931    2.941483   17.212251    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:21:25  -2.73   +inf  -544.443536    3             
iter:   2  19:22:14  -3.93  -2.91  -544.409653    3             
iter:   3  19:23:04  -4.52  -2.99  -544.398784    3             
iter:   4  19:23:53  -4.21  -3.07  -544.382575    3             
iter:   5  19:24:42  -4.65  -3.26  -544.374568    3             
iter:   6  19:25:31  -4.87  -3.39  -544.370585    3             
iter:   7  19:26:21  -5.17  -3.55  -544.370288    2             
iter:   8  19:27:10  -5.17  -3.71  -544.370478    3             
iter:   9  19:27:59  -5.64  -3.82  -544.369256    2             
iter:  10  19:28:49  -6.19  -3.95  -544.369178    2             
iter:  11  19:29:38  -5.92  -4.00  -544.368968    2             
iter:  12  19:30:28  -6.29  -4.20  -544.368904    2             
iter:  13  19:31:17  -6.65  -4.28  -544.368891    2             
iter:  14  19:32:06  -6.90  -4.38  -544.368888    2             
iter:  15  19:32:55  -6.99  -4.55  -544.368903    2             
iter:  16  19:33:45  -7.34  -4.77  -544.368881    2             
iter:  17  19:34:34  -7.76  -4.94  -544.368877    2             

Converged after 17 iterations.

Dipole moment: (93.403126, -16.158124, 0.956848) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.905889
Potential:     +915.620913
External:        +0.000000
XC:            -256.424502
Entropy (-ST):   -1.013308
Local:          +21.847255
--------------------------
Free energy:   -544.875531
Extrapolated:  -544.368877

Fermi level: -1.91894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03774    0.38319
  0   593     -1.99129    0.33669
  0   594     -1.90509    0.23271
  0   595     -1.88228    0.20468

  1   592     -2.04776    0.39192
  1   593     -2.04118    0.38624
  1   594     -1.99858    0.34460
  1   595     -1.86966    0.18961


No gap

Forces in eV/Ang:
  0 Cu    0.00101   -0.00667    0.03232
  1 Cu   -0.00795    0.00246    0.05246
  2 Cu   -0.00060   -0.00563    0.03589
  3 Cu    0.00200    0.00283    0.03063
  4 Cu   -0.00492   -0.01566   -0.06955
  5 Cu   -0.00650    0.01840    0.05049
  6 Cu   -0.00247   -0.01143   -0.04278
  7 Cu   -0.01983   -0.00850   -0.06683
  8 Cu    0.01294   -0.00393    0.00713
  9 Cu   -0.00773    0.00042   -0.00677
 10 Cu    0.00193    0.00598    0.01736
 11 Cu   -0.00921    0.00823    0.00114
 12 Cu   -0.01021   -0.00150   -0.00513
 13 Cu   -0.00892    0.00930   -0.01126
 14 Cu    0.00833   -0.00644    0.01085
 15 Cu    0.01033   -0.00651   -0.01275
 16 Cu   -0.00007    0.00414    0.04840
 17 Cu    0.00952   -0.00017    0.03873
 18 Cu    0.00548   -0.00014    0.03413
 19 Cu   -0.01008   -0.00102    0.03884
 20 Cu   -0.01159   -0.04154   -0.01527
 21 Cu   -0.00228    0.00888   -0.04547
 22 Cu   -0.01778    0.01771   -0.05287
 23 Cu    0.01626    0.00957    0.00645
 24 Cu   -0.01114    0.00495    0.03025
 25 Cu    0.00599   -0.01322    0.00744
 26 Cu   -0.00270   -0.00125    0.00071
 27 Cu    0.00503    0.01033   -0.02444
 28 Cu   -0.01650    0.00117   -0.01217
 29 Cu   -0.01873    0.00685   -0.00926
 30 Cu    0.00256   -0.00235    0.04874
 31 Cu    0.00792    0.00004    0.04497
 32 Cu    0.00231    0.00049   -0.09634
 33 Cu    0.00787   -0.01562   -0.08604
 34 Cu   -0.00718   -0.00344   -0.01060
 35 Cu    0.00524    0.00158   -0.01267
 36 Cu   -0.00181   -0.00970    0.00579
 37 Cu   -0.00723    0.00304   -0.00492
 38 Cu   -0.00338    0.00133    0.03940
 39 Cu    0.00184    0.00833    0.05367
 40 Cu   -0.00559   -0.00338   -0.08043
 41 Cu   -0.00114   -0.01269   -0.05686
 42 Cu    0.00567    0.00360   -0.03202
 43 Cu   -0.00662    0.00035    0.00603
 44 Cu    0.01020    0.00310    0.01284
 45 Cu   -0.00829    0.00039   -0.01458
 46 Cu    0.00522    0.00709   -0.00021
 47 Cu    0.00910   -0.00224   -0.00216
 48 H    -0.05827    0.10256    0.02153
 49 H    -0.03341    0.00121   -0.02824
 50 H    -0.11701   -0.00112    0.02289
 51 H     0.08295    0.01154   -0.03863
 52 H    -0.02195    0.00293    0.09438
 53 H     0.03633    0.02656    0.02001
 54 H     0.03439    0.03135   -0.10225
 55 H     0.01833    0.01893    0.00077
 56 H    -0.01103    0.05246   -0.02659
 57 H    -0.04877    0.05336    0.01108
 58 H    -0.00782   -0.04862   -0.12822
 59 H    -0.12647    0.05096    0.04159
 60 H    -0.12917   -0.00641   -0.03269
 61 H    -0.02183    0.00304   -0.12167
 62 H    -0.05950   -0.08829    0.01529
 63 H    -0.00430   -0.00694   -0.02753
 64 H    -0.00604    0.02865    0.01611
 65 H    -0.01674    0.02505   -0.00727
 66 O    -0.13874    0.17427    0.06736
 67 O    -0.03916    0.01315   -0.06284
 68 O     0.03454    0.10727    0.01099
 69 O     0.13999   -0.10885    0.02008
 70 O     0.14213    0.01487    0.14283
 71 O     0.16644   -0.00196    0.18196
 72 O    -0.08468   -0.05389    0.07591
 73 O    -0.01863   -0.05439   -0.00057
 74 Cu    0.00329   -0.00452    0.03530
 75 Cu   -0.00777    0.00015    0.05120
 76 Cu   -0.00165   -0.00536    0.03936
 77 Cu    0.00074    0.00175    0.02926
 78 Cu   -0.02464   -0.01891   -0.06301
 79 Cu   -0.00210    0.01875    0.04828
 80 Cu   -0.00256   -0.02106   -0.06743
 81 Cu   -0.02539   -0.00626   -0.06634
 82 Cu    0.01673   -0.00459   -0.00670
 83 Cu   -0.00100    0.00853    0.00165
 84 Cu   -0.00620    0.01124   -0.01907
 85 Cu   -0.01300    0.01169    0.01433
 86 Cu   -0.00005    0.01290   -0.01555
 87 Cu    0.00713    0.01038    0.00801
 88 Cu    0.00032   -0.00394   -0.00233
 89 Cu    0.01482   -0.00377    0.00299
 90 Cu   -0.00007    0.00339    0.04829
 91 Cu    0.00887    0.00075    0.03674
 92 Cu    0.00524    0.00126    0.03551
 93 Cu   -0.00804   -0.00046    0.04216
 94 Cu   -0.01090   -0.03839   -0.01123
 95 Cu   -0.00120    0.01509   -0.05838
 96 Cu   -0.01824    0.01767   -0.07510
 97 Cu    0.00918   -0.00726    0.01462
 98 Cu   -0.01649    0.00011   -0.00680
 99 Cu   -0.00018   -0.00597    0.01001
100 Cu   -0.01143   -0.00345    0.01172
101 Cu   -0.00686    0.00407   -0.00825
102 Cu    0.00019    0.00350    0.00374
103 Cu   -0.00457   -0.01162   -0.00050
104 Cu    0.00041   -0.00176    0.04943
105 Cu    0.00737    0.00047    0.04236
106 Cu    0.00899    0.00058   -0.09067
107 Cu   -0.00182   -0.00539   -0.07422
108 Cu   -0.00864    0.00416   -0.00950
109 Cu   -0.00509    0.00092   -0.00214
110 Cu    0.00817   -0.00447   -0.00282
111 Cu   -0.00236   -0.00162   -0.00783
112 Cu   -0.00324    0.00204    0.04227
113 Cu    0.00035    0.00673    0.05421
114 Cu   -0.00720   -0.01129   -0.06473
115 Cu    0.00157   -0.00459   -0.05867
116 Cu   -0.00178    0.00259   -0.01926
117 Cu    0.00783   -0.00498    0.01041
118 Cu   -0.00166    0.00479   -0.01643
119 Cu   -0.00989    0.00221    0.02204
120 Cu    0.00494    0.00232   -0.00035
121 Cu    0.02461   -0.00900    0.00098
122 H     0.09732   -0.18867    0.02769
123 H     0.01225    0.03350    0.11400
124 H    -0.23951   -0.06170    0.03471
125 H     0.11023   -0.01855    0.05203
126 H    -0.01292    0.00861   -0.03399
127 H     0.09016    0.16466    0.13154
128 H     0.11786    0.15212    0.03225
129 H     0.07558   -0.17910    0.02682
130 H     0.05500   -0.03990    0.01825
131 H    -0.00565   -0.00996    0.04957
132 H     0.03168   -0.00451   -0.01259
133 H     0.00786    0.00200    0.01829
134 H    -0.01609    0.00574    0.16972
135 H     0.05895    0.10601   -0.03786
136 H    -0.01436   -0.00596   -0.03906
137 H    -0.01331   -0.02432   -0.03801
138 H    -0.01307    0.02090   -0.00135
139 O     0.03102   -0.11377   -0.13901
140 O    -0.14918    0.08909   -0.00637
141 O    -0.08520   -0.09577    0.09958
142 O     0.12749   -0.04910   -0.09407
143 O     0.04713   -0.05603   -0.07020
144 O    -0.01499    0.02934   -0.20547
145 O    -0.00719   -0.15895   -0.01885
146 O     0.01400    0.05123    0.03636
147 H     0.01893   -0.02039    0.02216
148 H     0.00864   -0.02455    0.01739

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143728    1.479352   14.201802    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443204    3.692217   14.182689    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736949    1.479317   14.203334    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013288    3.696555   14.189603    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284015    4.449474   16.349302    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987128    2.200827   16.335179    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698119    4.446248   16.269182    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427528    2.201845   16.295518    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725846    5.929427   14.194137    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011577    8.147478   14.188026    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290767    5.911282   14.209601    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577785    8.153422   14.178619    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577556    6.657232   16.274967    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284433    8.856209   16.288647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001496    6.655438   16.313580    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293901    1.468092   14.186317    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579878    3.704589   14.187572    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166747    4.447613   16.257917    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579879    2.204425   16.308856    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159095    5.929016   14.183468    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439975    8.147040   14.182799    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718130    8.881950   16.275883    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431964    6.668106   16.305547    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142963    8.881253   16.274446    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356343    1.860094   19.730503    ( 0.0000,  0.0000,  0.0000)
  49 H      7.602477    2.607289   18.580425    ( 0.0000,  0.0000,  0.0000)
  50 H      6.135350    2.345491   20.095186    ( 0.0000,  0.0000,  0.0000)
  51 H      3.085958    4.544314   19.684134    ( 0.0000,  0.0000,  0.0000)
  52 H      4.243210    4.506438   18.579508    ( 0.0000,  0.0000,  0.0000)
  53 H      0.889580    4.038630   19.672453    ( 0.0000,  0.0000,  0.0000)
  54 H      1.517350    4.927475   18.532135    ( 0.0000,  0.0000,  0.0000)
  55 H      4.708803    1.431654   20.039979    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650103    3.182079   20.032800    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434836    6.211983   19.665841    ( 0.0000,  0.0000,  0.0000)
  58 H      7.577989    6.565798   18.570458    ( 0.0000,  0.0000,  0.0000)
  59 H      6.723960    6.660686   19.993002    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058338    9.031694   19.672249    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205240    8.883121   18.582116    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794457    8.491292   19.704345    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363392    9.390599   18.551118    ( 0.0000,  0.0000,  0.0000)
  64 H      4.868248    5.932940   20.284355    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856609    7.519682   20.267445    ( 0.0000,  0.0000,  0.0000)
  66 O      7.681799    2.511570   19.585408    ( 0.0000,  0.0000,  0.0000)
  67 O      4.105451    4.446294   19.582693    ( 0.0000,  0.0000,  0.0000)
  68 O      1.342535    0.422957   19.561063    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149568    2.307507   20.421597    ( 0.0000,  0.0000,  0.0000)
  70 O      7.704252    6.616719   19.573087    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068004    8.957596   19.579322    ( 0.0000,  0.0000,  0.0000)
  72 O      1.479194    4.867616   19.543672    ( 0.0000,  0.0000,  0.0000)
  73 O      5.371032    6.732397   20.624103    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852347    1.481515   14.197776    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147838    3.693827   14.186237    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446452    1.479177   14.206001    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724651    3.693875   14.181194    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995472    4.443578   16.331623    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.693956    2.195472   16.326924    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413249    4.446081   16.249968    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.134905    2.204807   16.294220    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438084    5.932695   14.190543    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724685    8.149366   14.190103    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004730    5.909567   14.209630    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291634    8.152469   14.181678    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292090    6.653426   16.279772    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998234    8.849314   16.295790    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712625    6.656127   16.309904    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006137    1.464360   14.187244    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293093    3.699695   14.180231    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876705    4.451300   16.282879    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291862    2.198981   16.311219    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868461    5.927879   14.188857    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151493    8.148009   14.180624    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427941    8.881314   16.273348    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144240    6.672864   16.300624    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.851670    8.885160   16.262817    ( 0.0000,  0.0000,  0.0000)
 122 H      8.180775    1.628329   19.689398    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031468    2.721981   18.640208    ( 0.0000,  0.0000,  0.0000)
 124 H     13.617898    2.540995   20.225137    ( 0.0000,  0.0000,  0.0000)
 125 H      9.957958    4.685365   19.982646    ( 0.0000,  0.0000,  0.0000)
 126 H     11.605511    4.627386   18.555672    ( 0.0000,  0.0000,  0.0000)
 127 H      8.537454    3.816193   20.037555    ( 0.0000,  0.0000,  0.0000)
 128 H     12.307349    1.626067   20.122556    ( 0.0000,  0.0000,  0.0000)
 129 H     11.987606    3.728668   19.890364    ( 0.0000,  0.0000,  0.0000)
 130 H      8.398492    5.573025   19.959941    ( 0.0000,  0.0000,  0.0000)
 131 H     15.104600    7.067108   18.556218    ( 0.0000,  0.0000,  0.0000)
 132 H     13.819340    6.715977   20.098193    ( 0.0000,  0.0000,  0.0000)
 133 H     10.760978    8.905875   19.656644    ( 0.0000,  0.0000,  0.0000)
 134 H     11.927722    8.885995   18.582657    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536500    8.212220   19.690474    ( 0.0000,  0.0000,  0.0000)
 136 H      9.066460    9.111610   18.519928    ( 0.0000,  0.0000,  0.0000)
 137 H     12.332016    5.797538   20.036794    ( 0.0000,  0.0000,  0.0000)
 138 H     12.360508    7.518657   20.113740    ( 0.0000,  0.0000,  0.0000)
 139 O     15.240864    2.715794   19.626718    ( 0.0000,  0.0000,  0.0000)
 140 O     11.553072    4.647081   19.564153    ( 0.0000,  0.0000,  0.0000)
 141 O      9.038217    0.171688   19.534986    ( 0.0000,  0.0000,  0.0000)
 142 O     12.632850    2.517677   20.453216    ( 0.0000,  0.0000,  0.0000)
 143 O     15.227869    7.011367   19.564585    ( 0.0000,  0.0000,  0.0000)
 144 O     11.775134    8.886209   19.585602    ( 0.0000,  0.0000,  0.0000)
 145 O      8.992956    4.689492   20.351857    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833049    6.647741   20.453664    ( 0.0000,  0.0000,  0.0000)
 147 H      6.298426    2.937640   17.227954    ( 0.0000,  0.0000,  0.0000)
 148 H     14.000077    2.937467   17.214326    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:35:59  -3.16   +inf  -544.408084    3             
iter:   2  19:36:49  -4.31  -3.09  -544.393266    3             
iter:   3  19:37:38  -5.00  -3.21  -544.387467    3             
iter:   4  19:38:27  -4.53  -3.30  -544.378305    3             
iter:   5  19:39:17  -4.90  -3.38  -544.374397    3             
iter:   6  19:40:06  -5.44  -3.56  -544.373170    2             
iter:   7  19:40:55  -5.42  -3.73  -544.373270    2             
iter:   8  19:41:45  -5.72  -3.86  -544.372669    2             
iter:   9  19:42:34  -6.09  -4.00  -544.372376    2             
iter:  10  19:43:23  -6.57  -4.21  -544.372324    2             
iter:  11  19:44:13  -6.69  -4.32  -544.372236    2             
iter:  12  19:45:02  -6.55  -4.31  -544.372261    2             
iter:  13  19:45:51  -7.59  -4.51  -544.372252    2             

Converged after 13 iterations.

Dipole moment: (93.524547, -15.721885, 0.969576) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.138833
Potential:     +915.014264
External:        +0.000000
XC:            -256.573583
Entropy (-ST):   -1.013405
Local:          +21.832603
--------------------------
Free energy:   -544.878954
Extrapolated:  -544.372252

Fermi level: -1.91418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03266    0.38290
  0   593     -1.98684    0.33703
  0   594     -1.90030    0.23267
  0   595     -1.87770    0.20490

  1   592     -2.04260    0.39158
  1   593     -2.03629    0.38613
  1   594     -1.99415    0.34495
  1   595     -1.86529    0.19008


No gap

Forces in eV/Ang:
  0 Cu   -0.00016   -0.00675    0.03441
  1 Cu   -0.00983    0.00219    0.05522
  2 Cu   -0.00012   -0.00539    0.03579
  3 Cu    0.00153    0.00243    0.03201
  4 Cu   -0.00601   -0.01611   -0.07023
  5 Cu   -0.00411    0.01866    0.05122
  6 Cu   -0.00552   -0.00944   -0.04713
  7 Cu   -0.02326   -0.00916   -0.06978
  8 Cu    0.01067   -0.00001    0.00019
  9 Cu   -0.00223   -0.00340   -0.00607
 10 Cu   -0.00053    0.00343    0.00983
 11 Cu   -0.00460    0.00363   -0.00200
 12 Cu   -0.00500   -0.00426   -0.00073
 13 Cu   -0.00441    0.00488   -0.00633
 14 Cu    0.00244   -0.00345    0.00892
 15 Cu    0.00830   -0.00259   -0.00997
 16 Cu   -0.00060    0.00446    0.05090
 17 Cu    0.01021   -0.00067    0.04017
 18 Cu    0.00463   -0.00032    0.03609
 19 Cu   -0.01143   -0.00075    0.04128
 20 Cu   -0.01488   -0.04078   -0.01713
 21 Cu   -0.00380    0.00917   -0.04824
 22 Cu   -0.01567    0.01776   -0.05723
 23 Cu    0.01134    0.00408    0.00146
 24 Cu   -0.00767    0.00336    0.01823
 25 Cu    0.00101   -0.00959    0.00788
 26 Cu   -0.00182   -0.00163    0.00136
 27 Cu    0.00161    0.00708   -0.01836
 28 Cu   -0.01046    0.00161   -0.00581
 29 Cu   -0.01050    0.00306   -0.00587
 30 Cu    0.00113   -0.00278    0.05116
 31 Cu    0.00855    0.00062    0.04674
 32 Cu    0.00318    0.00264   -0.10015
 33 Cu    0.00829   -0.01725   -0.08714
 34 Cu   -0.00437   -0.00199   -0.00624
 35 Cu    0.00250    0.00194   -0.00887
 36 Cu    0.00030   -0.00475    0.00049
 37 Cu   -0.00601    0.00306   -0.00583
 38 Cu   -0.00364    0.00084    0.03906
 39 Cu    0.00183    0.00884    0.05479
 40 Cu   -0.00458   -0.00182   -0.07860
 41 Cu   -0.00131   -0.01098   -0.05806
 42 Cu    0.00646    0.00502   -0.03222
 43 Cu   -0.00465   -0.00123    0.00400
 44 Cu    0.00766    0.00440    0.00658
 45 Cu   -0.00648    0.00173   -0.01153
 46 Cu    0.00335    0.00308   -0.00095
 47 Cu    0.01016   -0.00292   -0.00548
 48 H    -0.02468    0.04777    0.00381
 49 H    -0.02767    0.00068   -0.04616
 50 H    -0.05671   -0.00182    0.01246
 51 H     0.04144    0.00827   -0.01761
 52 H    -0.00462    0.00087    0.04652
 53 H     0.02670    0.02530    0.01718
 54 H     0.02370    0.02559   -0.05006
 55 H     0.00656    0.00615    0.00074
 56 H    -0.00062    0.02583   -0.01122
 57 H    -0.01893    0.01889    0.00541
 58 H    -0.01895   -0.02848   -0.07161
 59 H    -0.08232    0.02473    0.01862
 60 H    -0.07569   -0.00264   -0.01550
 61 H    -0.00460    0.00046   -0.09439
 62 H    -0.02477   -0.04132    0.00249
 63 H    -0.00464   -0.00514   -0.03260
 64 H     0.00209    0.02317    0.01298
 65 H     0.00357   -0.00340    0.00515
 66 O    -0.02426    0.12278    0.07308
 67 O    -0.01803   -0.00808   -0.03058
 68 O     0.01762    0.04547    0.03395
 69 O     0.06544   -0.05362    0.00406
 70 O     0.13093   -0.00345    0.08527
 71 O     0.09052    0.00341    0.12892
 72 O    -0.03307   -0.05683    0.02911
 73 O    -0.03799   -0.01235   -0.00788
 74 Cu    0.00436   -0.00480    0.03409
 75 Cu   -0.00807    0.00138    0.04949
 76 Cu   -0.00013   -0.00578    0.03994
 77 Cu    0.00315    0.00326    0.02917
 78 Cu   -0.02336   -0.01590   -0.06561
 79 Cu   -0.00091    0.02087    0.04441
 80 Cu   -0.00532   -0.01966   -0.06967
 81 Cu   -0.02596   -0.00615   -0.07131
 82 Cu    0.01075   -0.00178   -0.00967
 83 Cu   -0.00065    0.00444   -0.00674
 84 Cu   -0.00717    0.00649   -0.01611
 85 Cu   -0.00820    0.00800    0.00161
 86 Cu    0.00565    0.00296   -0.00883
 87 Cu    0.00880    0.00694    0.00438
 88 Cu   -0.00325   -0.00420    0.00362
 89 Cu    0.00659   -0.00065   -0.00005
 90 Cu   -0.00184    0.00310    0.04642
 91 Cu    0.00832    0.00050    0.03552
 92 Cu    0.00618    0.00148    0.03432
 93 Cu   -0.00901   -0.00169    0.04033
 94 Cu   -0.01242   -0.03892   -0.01214
 95 Cu   -0.00251    0.01370   -0.05968
 96 Cu   -0.01767    0.01744   -0.07564
 97 Cu    0.00621   -0.00511    0.00253
 98 Cu   -0.00886   -0.00124   -0.00425
 99 Cu   -0.00084   -0.00445    0.00621
100 Cu   -0.00341   -0.00310    0.00815
101 Cu   -0.00139   -0.00080   -0.00937
102 Cu    0.00035    0.00301   -0.00329
103 Cu    0.00007   -0.00535   -0.00603
104 Cu   -0.00023   -0.00165    0.04718
105 Cu    0.00699    0.00062    0.04076
106 Cu    0.01046    0.00112   -0.09087
107 Cu    0.00052   -0.00506   -0.07829
108 Cu   -0.00356    0.00293   -0.00651
109 Cu   -0.00175    0.00157   -0.00062
110 Cu    0.00158   -0.00339    0.00199
111 Cu   -0.00010    0.00076   -0.00472
112 Cu   -0.00068    0.00248    0.04203
113 Cu    0.00257    0.00537    0.05376
114 Cu   -0.00626   -0.01205   -0.06963
115 Cu    0.00180   -0.00738   -0.06387
116 Cu    0.00117    0.00241   -0.02315
117 Cu    0.00257   -0.00533    0.00401
118 Cu   -0.00220    0.00440   -0.01405
119 Cu   -0.00714    0.00167    0.00604
120 Cu   -0.00018    0.00208   -0.00001
121 Cu    0.01265   -0.00704   -0.00079
122 H     0.05457   -0.11068    0.01893
123 H     0.00823    0.01394    0.05201
124 H    -0.14087   -0.02873    0.01965
125 H     0.01407   -0.00462    0.03867
126 H    -0.01812    0.00810    0.01563
127 H     0.05182    0.11004    0.07072
128 H     0.06351    0.09475    0.01902
129 H     0.03355   -0.08987    0.01275
130 H     0.02002   -0.01502   -0.00271
131 H     0.00324   -0.01199    0.06797
132 H     0.01280   -0.00279   -0.00754
133 H     0.01678    0.00554    0.01051
134 H    -0.00946    0.00393    0.10007
135 H     0.00139    0.00327   -0.01100
136 H    -0.00789   -0.00826   -0.01572
137 H    -0.01042   -0.01034   -0.01198
138 H    -0.00546    0.00955   -0.00086
139 O    -0.00498   -0.04875   -0.05792
140 O    -0.07998    0.04729   -0.03911
141 O    -0.01234    0.00337    0.05265
142 O     0.07677   -0.04881   -0.06256
143 O     0.00271   -0.01510   -0.07984
144 O    -0.01484    0.02622   -0.11058
145 O     0.08810   -0.13673    0.25073
146 O     0.01335    0.03140    0.01436
147 H     0.01022   -0.00948    0.01282
148 H     0.00484   -0.01420    0.00913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143527    1.479641   14.201675    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443733    3.691809   14.182845    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736753    1.478862   14.203196    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013717    3.696085   14.189775    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284116    4.449836   16.350137    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986756    2.200461   16.335515    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697982    4.446346   16.269417    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427025    2.202100   16.296066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725732    5.929003   14.194199    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011827    8.147195   14.187898    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290385    5.911418   14.210181    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577715    8.153096   14.179191    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577291    6.657062   16.276663    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284662    8.856061   16.289959    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002031    6.655350   16.314686    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294006    1.467762   14.187110    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579687    3.704648   14.188309    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166743    4.447929   16.257516    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579424    2.204775   16.309335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159256    5.928797   14.183215    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439978    8.146996   14.182613    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718234    8.881857   16.276285    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431899    6.668069   16.305507    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.142784    8.881427   16.274406    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357087    1.859203   19.730097    ( 0.0000,  0.0000,  0.0000)
  49 H      7.612362    2.613257   18.578409    ( 0.0000,  0.0000,  0.0000)
  50 H      6.136365    2.346506   20.092306    ( 0.0000,  0.0000,  0.0000)
  51 H      3.085977    4.542881   19.685048    ( 0.0000,  0.0000,  0.0000)
  52 H      4.243552    4.504589   18.578716    ( 0.0000,  0.0000,  0.0000)
  53 H      0.890257    4.038083   19.672501    ( 0.0000,  0.0000,  0.0000)
  54 H      1.518627    4.926136   18.532750    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709408    1.432422   20.039405    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650448    3.183140   20.032122    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436453    6.211782   19.665120    ( 0.0000,  0.0000,  0.0000)
  58 H      7.578306    6.564657   18.570969    ( 0.0000,  0.0000,  0.0000)
  59 H      6.721450    6.660806   19.992303    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059587    9.032583   19.672523    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207205    8.882449   18.582195    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796839    8.491002   19.703766    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365789    9.390858   18.551359    ( 0.0000,  0.0000,  0.0000)
  64 H      4.869058    5.932861   20.283328    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856847    7.519784   20.267151    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685237    2.514809   19.583746    ( 0.0000,  0.0000,  0.0000)
  67 O      4.106109    4.445620   19.582568    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344406    0.422488   19.561283    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150521    2.308630   20.420135    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702607    6.616888   19.573551    ( 0.0000,  0.0000,  0.0000)
  71 O      4.068605    8.957953   19.578842    ( 0.0000,  0.0000,  0.0000)
  72 O      1.481364    4.866308   19.543765    ( 0.0000,  0.0000,  0.0000)
  73 O      5.371258    6.732661   20.623528    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.851742    1.481449   14.197866    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147681    3.693548   14.186520    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.446127    1.478690   14.206371    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724756    3.693582   14.180804    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995379    4.443588   16.331554    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.693383    2.195075   16.326403    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412820    4.446150   16.250737    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.133668    2.204856   16.294469    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437632    5.932680   14.190401    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725181    8.149224   14.190200    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004673    5.909616   14.209501    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292274    8.152367   14.181443    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292236    6.653285   16.279587    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998165    8.849301   16.295362    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712479    6.656506   16.309780    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006491    1.464180   14.187472    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293345    3.699769   14.180325    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876125    4.451266   16.284358    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291416    2.199364   16.311743    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.867763    5.927653   14.189307    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151136    8.147781   14.181139    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427594    8.881190   16.272898    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143663    6.672873   16.301421    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.850736    8.885375   16.263304    ( 0.0000,  0.0000,  0.0000)
 122 H      8.184449    1.633066   19.688554    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031645    2.719800   18.639713    ( 0.0000,  0.0000,  0.0000)
 124 H     13.617186    2.543400   20.224824    ( 0.0000,  0.0000,  0.0000)
 125 H      9.943423    4.693171   19.995850    ( 0.0000,  0.0000,  0.0000)
 126 H     11.598724    4.636882   18.557756    ( 0.0000,  0.0000,  0.0000)
 127 H      8.530805    3.820499   20.048843    ( 0.0000,  0.0000,  0.0000)
 128 H     12.305306    1.627170   20.123258    ( 0.0000,  0.0000,  0.0000)
 129 H     11.982236    3.739085   19.889772    ( 0.0000,  0.0000,  0.0000)
 130 H      8.387140    5.579483   19.968300    ( 0.0000,  0.0000,  0.0000)
 131 H     15.106015    7.067603   18.556685    ( 0.0000,  0.0000,  0.0000)
 132 H     13.818645    6.715469   20.099179    ( 0.0000,  0.0000,  0.0000)
 133 H     10.762749    8.906908   19.655640    ( 0.0000,  0.0000,  0.0000)
 134 H     11.930405    8.886381   18.582533    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537674    8.213588   19.692429    ( 0.0000,  0.0000,  0.0000)
 136 H      9.068274    9.110376   18.519514    ( 0.0000,  0.0000,  0.0000)
 137 H     12.329434    5.799276   20.038881    ( 0.0000,  0.0000,  0.0000)
 138 H     12.362082    7.520317   20.115162    ( 0.0000,  0.0000,  0.0000)
 139 O     15.241283    2.715496   19.626779    ( 0.0000,  0.0000,  0.0000)
 140 O     11.550093    4.655843   19.565852    ( 0.0000,  0.0000,  0.0000)
 141 O      9.040095    0.172993   19.534400    ( 0.0000,  0.0000,  0.0000)
 142 O     12.631570    2.519246   20.453082    ( 0.0000,  0.0000,  0.0000)
 143 O     15.228850    7.011167   19.564736    ( 0.0000,  0.0000,  0.0000)
 144 O     11.776832    8.886843   19.585962    ( 0.0000,  0.0000,  0.0000)
 145 O      8.983210    4.694106   20.370343    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833244    6.648878   20.454918    ( 0.0000,  0.0000,  0.0000)
 147 H      6.296227    2.939192   17.227079    ( 0.0000,  0.0000,  0.0000)
 148 H     13.998630    2.938868   17.213602    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:16  -4.04   +inf  -544.387267    3             
iter:   2  19:48:06  -4.75  -3.30  -544.380562    3             
iter:   3  19:48:55  -5.44  -3.43  -544.375619    2             
iter:   4  19:49:44  -5.12  -3.71  -544.374585    3             
iter:   5  19:50:34  -5.95  -3.92  -544.374243    2             
iter:   6  19:51:23  -5.75  -3.98  -544.373665    2             
iter:   7  19:52:12  -6.34  -4.19  -544.373721    2             
iter:   8  19:53:01  -6.43  -4.30  -544.373793    2             
iter:   9  19:53:51  -6.87  -4.50  -544.373747    2             
iter:  10  19:54:40  -7.51  -4.59  -544.373685    2             

Converged after 10 iterations.

Dipole moment: (93.479841, -15.874042, 0.962746) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.935871
Potential:     +915.677167
External:        +0.000000
XC:            -256.466771
Entropy (-ST):   -1.013241
Local:          +21.858411
--------------------------
Free energy:   -544.880306
Extrapolated:  -544.373685

Fermi level: -1.91681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03534    0.38295
  0   593     -1.98938    0.33694
  0   594     -1.90296    0.23272
  0   595     -1.88019    0.20473

  1   592     -2.04534    0.39168
  1   593     -2.03899    0.38620
  1   594     -1.99671    0.34488
  1   595     -1.86779    0.18993


No gap

Forces in eV/Ang:
  0 Cu    0.00057   -0.00677    0.03402
  1 Cu   -0.00888    0.00220    0.05412
  2 Cu    0.00031   -0.00547    0.03711
  3 Cu    0.00237    0.00239    0.03213
  4 Cu   -0.00594   -0.01588   -0.07078
  5 Cu   -0.00558    0.01854    0.05037
  6 Cu   -0.00396   -0.01016   -0.04579
  7 Cu   -0.02176   -0.00864   -0.07003
  8 Cu    0.00951   -0.00086    0.00205
  9 Cu   -0.00557   -0.00186   -0.00656
 10 Cu    0.00032    0.00542    0.01196
 11 Cu   -0.00534    0.00559   -0.00024
 12 Cu   -0.00586   -0.00069   -0.00289
 13 Cu   -0.00570    0.00555   -0.00703
 14 Cu    0.00534   -0.00434    0.01327
 15 Cu    0.00922   -0.00292   -0.00933
 16 Cu   -0.00016    0.00441    0.04956
 17 Cu    0.00988   -0.00070    0.03927
 18 Cu    0.00548   -0.00023    0.03557
 19 Cu   -0.01071   -0.00082    0.04025
 20 Cu   -0.01343   -0.04090   -0.01777
 21 Cu   -0.00320    0.00891   -0.04830
 22 Cu   -0.01619    0.01742   -0.05624
 23 Cu    0.01293    0.00538    0.00277
 24 Cu   -0.00751    0.00374    0.02265
 25 Cu    0.00406   -0.01158    0.00932
 26 Cu   -0.00079   -0.00116    0.00301
 27 Cu    0.00303    0.01007   -0.01733
 28 Cu   -0.00943    0.00123   -0.00318
 29 Cu   -0.01153    0.00331   -0.00406
 30 Cu    0.00156   -0.00267    0.04996
 31 Cu    0.00828    0.00066    0.04594
 32 Cu    0.00314    0.00230   -0.09902
 33 Cu    0.00785   -0.01643   -0.08587
 34 Cu   -0.00378   -0.00199   -0.00752
 35 Cu    0.00426    0.00197   -0.00857
 36 Cu   -0.00186   -0.00592    0.00445
 37 Cu   -0.00713    0.00047   -0.00301
 38 Cu   -0.00327    0.00109    0.04019
 39 Cu    0.00247    0.00889    0.05544
 40 Cu   -0.00550   -0.00238   -0.07853
 41 Cu   -0.00184   -0.01173   -0.05884
 42 Cu    0.00557    0.00453   -0.03198
 43 Cu   -0.00741   -0.00112    0.00430
 44 Cu    0.00690    0.00346    0.00767
 45 Cu   -0.00681    0.00091   -0.00991
 46 Cu    0.00300    0.00401    0.00290
 47 Cu    0.00804   -0.00368   -0.00184
 48 H    -0.03702    0.06476    0.00973
 49 H    -0.02058    0.00812   -0.04211
 50 H    -0.07329   -0.00133    0.01159
 51 H     0.05773    0.00870   -0.02459
 52 H    -0.01110    0.00033    0.06336
 53 H     0.02922    0.02633    0.01867
 54 H     0.02772    0.02640   -0.06728
 55 H     0.01275    0.01092    0.00067
 56 H    -0.00228    0.03496   -0.01615
 57 H    -0.02879    0.02913    0.00737
 58 H    -0.01280   -0.03594   -0.08986
 59 H    -0.09708    0.03438    0.02546
 60 H    -0.09181   -0.00252   -0.02065
 61 H    -0.00774    0.00075   -0.10338
 62 H    -0.03607   -0.05681    0.00709
 63 H    -0.00355   -0.00449   -0.02984
 64 H    -0.00043    0.02521    0.01325
 65 H    -0.00346    0.00653    0.00157
 66 O    -0.12138    0.12305    0.06090
 67 O    -0.03051    0.01525   -0.05167
 68 O     0.01166    0.07707    0.02439
 69 O     0.09602   -0.07516    0.01789
 70 O     0.12860    0.03131    0.09333
 71 O     0.11830   -0.00006    0.14634
 72 O    -0.06038   -0.04808    0.04807
 73 O    -0.03963   -0.02662    0.00445
 74 Cu    0.00342   -0.00488    0.03509
 75 Cu   -0.00853    0.00147    0.05070
 76 Cu   -0.00102   -0.00573    0.03957
 77 Cu    0.00185    0.00317    0.02894
 78 Cu   -0.02395   -0.01729   -0.06434
 79 Cu   -0.00097    0.02022    0.04665
 80 Cu   -0.00427   -0.02021   -0.06732
 81 Cu   -0.02558   -0.00630   -0.06770
 82 Cu    0.01354   -0.00281   -0.00644
 83 Cu   -0.00116    0.00540   -0.00165
 84 Cu   -0.00674    0.00774   -0.01536
 85 Cu   -0.00926    0.00912    0.00733
 86 Cu    0.00394    0.00997   -0.00894
 87 Cu    0.00649    0.00586    0.00857
 88 Cu    0.00041   -0.00477    0.00528
 89 Cu    0.01002   -0.00429    0.00232
 90 Cu   -0.00179    0.00338    0.04814
 91 Cu    0.00857    0.00053    0.03721
 92 Cu    0.00528    0.00143    0.03504
 93 Cu   -0.00915   -0.00184    0.04183
 94 Cu   -0.01159   -0.03867   -0.01011
 95 Cu   -0.00162    0.01445   -0.05881
 96 Cu   -0.01779    0.01763   -0.07385
 97 Cu    0.00788   -0.00587    0.00938
 98 Cu   -0.01104   -0.00027   -0.00421
 99 Cu   -0.00019   -0.00488    0.00883
100 Cu   -0.00760   -0.00335    0.00978
101 Cu   -0.00481    0.00086   -0.00588
102 Cu   -0.00049    0.00206    0.00171
103 Cu   -0.00070   -0.00646   -0.00155
104 Cu    0.00005   -0.00177    0.04907
105 Cu    0.00725    0.00072    0.04252
106 Cu    0.00969    0.00080   -0.08929
107 Cu   -0.00024   -0.00518   -0.07660
108 Cu   -0.00555    0.00302   -0.00768
109 Cu   -0.00318    0.00166   -0.00157
110 Cu    0.00304   -0.00309    0.00627
111 Cu   -0.00172    0.00009   -0.00263
112 Cu   -0.00161    0.00234    0.04197
113 Cu    0.00143    0.00533    0.05396
114 Cu   -0.00651   -0.01153   -0.06808
115 Cu    0.00204   -0.00624   -0.06098
116 Cu    0.00017    0.00222   -0.02232
117 Cu    0.00405   -0.00559    0.00838
118 Cu   -0.00189    0.00553   -0.01245
119 Cu   -0.00960    0.00071    0.01817
120 Cu    0.00133    0.00579    0.00311
121 Cu    0.01757   -0.00821    0.00486
122 H     0.07187   -0.13544    0.02087
123 H     0.00816    0.01777    0.07455
124 H    -0.17601   -0.03765    0.02341
125 H     0.03388   -0.00347    0.04911
126 H    -0.02701    0.01684    0.00174
127 H     0.05871    0.13650    0.09825
128 H     0.08052    0.11646    0.02384
129 H     0.04071   -0.11132    0.01526
130 H     0.02521   -0.02288    0.00754
131 H     0.00056   -0.01163    0.06242
132 H     0.02062   -0.00448   -0.00968
133 H     0.01647    0.00589    0.01200
134 H    -0.00893    0.00538    0.12577
135 H     0.02254    0.04094   -0.01904
136 H    -0.00861   -0.00906   -0.02353
137 H    -0.01209   -0.01111   -0.01789
138 H    -0.00726    0.01544   -0.00036
139 O     0.00897   -0.07191   -0.09119
140 O    -0.12377    0.05702   -0.04101
141 O    -0.05014   -0.02873    0.05723
142 O     0.09781   -0.04877   -0.08658
143 O     0.01223   -0.03872   -0.07250
144 O    -0.01656    0.02062   -0.15580
145 O     0.01481   -0.13622    0.10914
146 O     0.01172    0.03476    0.01262
147 H     0.01390   -0.01418    0.01852
148 H     0.00595   -0.01730    0.01532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144040    1.479172   14.200732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445458    3.689698   14.182379    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736016    1.477181   14.204104    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015147    3.694076   14.190513    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283889    4.450586   16.353178    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.984485    2.199113   16.337908    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698002    4.446276   16.272181    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.426440    2.202754   16.297527    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728930    5.927498   14.194407    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.012097    8.145112   14.189838    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291416    5.909542   14.213161    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576963    8.150748   14.181317    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577080    6.657426   16.280678    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283698    8.855426   16.293985    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003966    6.655265   16.318557    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292928    1.464787   14.188770    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579966    3.704008   14.189562    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166483    4.448273   16.256779    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576305    2.204625   16.309120    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161010    5.927981   14.182423    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441637    8.146841   14.182836    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718431    8.881875   16.277805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433505    6.668641   16.305974    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143483    8.880712   16.274143    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357450    1.853174   19.725979    ( 0.0000,  0.0000,  0.0000)
  49 H      7.646160    2.644834   18.573246    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139323    2.352577   20.080447    ( 0.0000,  0.0000,  0.0000)
  51 H      3.091271    4.537229   19.685776    ( 0.0000,  0.0000,  0.0000)
  52 H      4.246820    4.496370   18.576757    ( 0.0000,  0.0000,  0.0000)
  53 H      0.895629    4.033309   19.671605    ( 0.0000,  0.0000,  0.0000)
  54 H      1.528388    4.922535   18.531036    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714032    1.436973   20.037918    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655048    3.188935   20.031099    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440622    6.206779   19.663623    ( 0.0000,  0.0000,  0.0000)
  58 H      7.583817    6.564713   18.576566    ( 0.0000,  0.0000,  0.0000)
  59 H      6.713925    6.669371   19.993261    ( 0.0000,  0.0000,  0.0000)
  60 H      3.064611    9.038027   19.671191    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215273    8.884513   18.582345    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806311    8.487039   19.702394    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375070    9.387487   18.551750    ( 0.0000,  0.0000,  0.0000)
  64 H      4.871198    5.935682   20.280614    ( 0.0000,  0.0000,  0.0000)
  65 H      4.854897    7.522199   20.267939    ( 0.0000,  0.0000,  0.0000)
  66 O      7.692028    2.531817   19.581454    ( 0.0000,  0.0000,  0.0000)
  67 O      4.111286    4.443650   19.581498    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349848    0.421448   19.561447    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156611    2.313963   20.418267    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702414    6.623150   19.582023    ( 0.0000,  0.0000,  0.0000)
  71 O      4.073053    8.964020   19.579577    ( 0.0000,  0.0000,  0.0000)
  72 O      1.486981    4.860287   19.544182    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368071    6.736309   20.625528    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.850977    1.480014   14.197072    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147283    3.693143   14.187728    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444281    1.478115   14.206491    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724492    3.693295   14.180872    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995827    4.443765   16.329788    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.692350    2.194589   16.326189    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411335    4.446070   16.253030    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.130171    2.204903   16.294714    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438663    5.931161   14.190924    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725870    8.147535   14.189932    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006307    5.908338   14.209868    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293898    8.150900   14.181467    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.293282    6.652868   16.278791    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997907    8.849265   16.292415    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713180    6.656543   16.307859    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006343    1.463037   14.187124    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294294    3.699075   14.179676    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.873851    4.450601   16.289183    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289382    2.199429   16.311440    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.867520    5.925894   14.191778    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150342    8.147094   14.181650    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.425648    8.880875   16.273205    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143074    6.673564   16.303726    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.848873    8.884272   16.264959    ( 0.0000,  0.0000,  0.0000)
 122 H      8.193753    1.650255   19.684558    ( 0.0000,  0.0000,  0.0000)
 123 H     15.033291    2.711508   18.635644    ( 0.0000,  0.0000,  0.0000)
 124 H     13.613378    2.544682   20.217660    ( 0.0000,  0.0000,  0.0000)
 125 H      9.924435    4.709597   20.034994    ( 0.0000,  0.0000,  0.0000)
 126 H     11.566904    4.660609   18.563805    ( 0.0000,  0.0000,  0.0000)
 127 H      8.518052    3.839112   20.093519    ( 0.0000,  0.0000,  0.0000)
 128 H     12.299881    1.630321   20.123648    ( 0.0000,  0.0000,  0.0000)
 129 H     11.967725    3.752338   19.889173    ( 0.0000,  0.0000,  0.0000)
 130 H      8.371306    5.591235   19.999890    ( 0.0000,  0.0000,  0.0000)
 131 H     15.111081    7.064231   18.556644    ( 0.0000,  0.0000,  0.0000)
 132 H     13.818813    6.712394   20.098720    ( 0.0000,  0.0000,  0.0000)
 133 H     10.765682    8.911893   19.652431    ( 0.0000,  0.0000,  0.0000)
 134 H     11.938221    8.890011   18.583249    ( 0.0000,  0.0000,  0.0000)
 135 H      8.541127    8.221867   19.698019    ( 0.0000,  0.0000,  0.0000)
 136 H      9.073661    9.107985   18.517852    ( 0.0000,  0.0000,  0.0000)
 137 H     12.321113    5.806859   20.045228    ( 0.0000,  0.0000,  0.0000)
 138 H     12.365673    7.526476   20.116893    ( 0.0000,  0.0000,  0.0000)
 139 O     15.239799    2.709335   19.623150    ( 0.0000,  0.0000,  0.0000)
 140 O     11.528696    4.668432   19.571687    ( 0.0000,  0.0000,  0.0000)
 141 O      9.045804    0.181885   19.533513    ( 0.0000,  0.0000,  0.0000)
 142 O     12.627562    2.524625   20.446270    ( 0.0000,  0.0000,  0.0000)
 143 O     15.229798    7.004156   19.566133    ( 0.0000,  0.0000,  0.0000)
 144 O     11.780967    8.891107   19.584677    ( 0.0000,  0.0000,  0.0000)
 145 O      8.970936    4.705572   20.426337    ( 0.0000,  0.0000,  0.0000)
 146 O     12.835078    6.653094   20.457116    ( 0.0000,  0.0000,  0.0000)
 147 H      6.290618    2.942151   17.225891    ( 0.0000,  0.0000,  0.0000)
 148 H     13.995566    2.940478   17.212871    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:56:05  -3.11   +inf  -544.399342    3             
iter:   2  19:56:54  -4.42  -3.14  -544.388318    2             
iter:   3  19:57:44  -5.13  -3.31  -544.385073    3             
iter:   4  19:58:33  -4.60  -3.33  -544.387406    3             
iter:   5  19:59:22  -4.93  -3.26  -544.380015    3             
iter:   6  20:00:12  -5.29  -3.54  -544.377543    2             
iter:   7  20:01:01  -5.47  -3.70  -544.376811    3             
iter:   8  20:01:50  -5.68  -3.92  -544.376544    3             
iter:   9  20:02:40  -6.02  -3.97  -544.376305    2             
iter:  10  20:03:29  -6.55  -4.21  -544.376336    2             
iter:  11  20:04:18  -6.56  -4.25  -544.376458    2             
iter:  12  20:05:08  -6.75  -4.32  -544.376383    2             
iter:  13  20:05:57  -7.35  -4.53  -544.376340    2             
iter:  14  20:06:46  -7.28  -4.73  -544.376300    2             
iter:  15  20:07:36  -7.58  -4.73  -544.376308    2             

Converged after 15 iterations.

Dipole moment: (93.557450, -17.192843, 0.955377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.821934
Potential:     +916.260758
External:        +0.000000
XC:            -256.157357
Entropy (-ST):   -1.013235
Local:          +21.848842
--------------------------
Free energy:   -544.882925
Extrapolated:  -544.376308

Fermi level: -1.91929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03845    0.38352
  0   593     -1.99172    0.33678
  0   594     -1.90523    0.23245
  0   595     -1.88228    0.20427

  1   592     -2.04834    0.39212
  1   593     -2.04161    0.38631
  1   594     -1.99877    0.34444
  1   595     -1.87026    0.18991


No gap

Forces in eV/Ang:
  0 Cu    0.00047   -0.00679    0.03494
  1 Cu   -0.00874    0.00216    0.05525
  2 Cu   -0.00067   -0.00556    0.03668
  3 Cu    0.00186    0.00252    0.03238
  4 Cu   -0.00322   -0.01726   -0.06807
  5 Cu   -0.00468    0.01742    0.05025
  6 Cu   -0.00263   -0.01291   -0.03943
  7 Cu   -0.02187   -0.01118   -0.06307
  8 Cu    0.00605   -0.00222    0.01171
  9 Cu   -0.00700    0.00934    0.00111
 10 Cu    0.00528    0.00853    0.00854
 11 Cu   -0.01083    0.00746    0.00136
 12 Cu   -0.00789   -0.00602   -0.00752
 13 Cu   -0.00185    0.01427   -0.01479
 14 Cu    0.00377   -0.00450    0.00004
 15 Cu    0.00176   -0.00572   -0.01508
 16 Cu   -0.00009    0.00451    0.05127
 17 Cu    0.01021   -0.00047    0.04128
 18 Cu    0.00520    0.00001    0.03671
 19 Cu   -0.01076   -0.00088    0.04181
 20 Cu   -0.01354   -0.04310   -0.00955
 21 Cu    0.00020    0.00803   -0.04309
 22 Cu   -0.01660    0.01815   -0.04950
 23 Cu    0.00040    0.00457    0.00877
 24 Cu   -0.00737    0.00649    0.01659
 25 Cu    0.00210   -0.00825   -0.00050
 26 Cu    0.00058    0.00355   -0.00412
 27 Cu    0.00644    0.00415   -0.01633
 28 Cu   -0.00832    0.00264   -0.01362
 29 Cu   -0.02080    0.00213   -0.01195
 30 Cu    0.00188   -0.00259    0.05141
 31 Cu    0.00835    0.00033    0.04714
 32 Cu    0.00077   -0.00163   -0.09388
 33 Cu    0.00927   -0.01642   -0.08797
 34 Cu   -0.00044    0.00476   -0.01142
 35 Cu    0.00282   -0.00297   -0.01075
 36 Cu    0.00363   -0.00796    0.00406
 37 Cu   -0.00034    0.00500   -0.00103
 38 Cu   -0.00386    0.00141    0.04009
 39 Cu    0.00188    0.00871    0.05554
 40 Cu   -0.00317   -0.00249   -0.07844
 41 Cu    0.00012   -0.01298   -0.05479
 42 Cu    0.00888    0.00378   -0.02988
 43 Cu   -0.00152   -0.00134    0.00893
 44 Cu    0.00313   -0.00377    0.00679
 45 Cu   -0.00909   -0.00162   -0.01061
 46 Cu   -0.00089   -0.00272   -0.00294
 47 Cu    0.00378    0.00254   -0.00361
 48 H    -0.05664    0.09327    0.02397
 49 H    -0.04599   -0.01237    0.06632
 50 H    -0.08112   -0.00002    0.02944
 51 H     0.04120    0.01759   -0.02535
 52 H    -0.01265    0.01085    0.06346
 53 H     0.01036    0.00805    0.00594
 54 H     0.01142    0.01075    0.01397
 55 H     0.01935    0.03878    0.01695
 56 H    -0.01514    0.03567   -0.01488
 57 H    -0.04484    0.03048    0.01931
 58 H     0.01310   -0.04382   -0.01988
 59 H    -0.03902    0.03218    0.03089
 60 H    -0.12008   -0.00322   -0.01887
 61 H    -0.02439    0.00984   -0.05843
 62 H    -0.04346   -0.04735    0.01650
 63 H    -0.00829    0.00211   -0.04449
 64 H    -0.01815    0.01287    0.01179
 65 H    -0.03367    0.05061   -0.01396
 66 O    -0.09650    0.03939   -0.02738
 67 O    -0.01852    0.02309   -0.04795
 68 O    -0.00052    0.04850    0.02553
 69 O     0.09287   -0.12700   -0.00228
 70 O     0.04418   -0.01653    0.03909
 71 O     0.14722   -0.02524    0.09606
 72 O    -0.05284   -0.00017   -0.03372
 73 O     0.02768   -0.06120   -0.00929
 74 Cu    0.00394   -0.00483    0.03531
 75 Cu   -0.00797    0.00075    0.05078
 76 Cu   -0.00077   -0.00581    0.04087
 77 Cu    0.00213    0.00254    0.03003
 78 Cu   -0.02493   -0.01754   -0.06307
 79 Cu   -0.00151    0.01783    0.04524
 80 Cu   -0.00447   -0.02103   -0.06744
 81 Cu   -0.02709   -0.00705   -0.06729
 82 Cu    0.00890   -0.00199   -0.00024
 83 Cu   -0.00284    0.00569   -0.00064
 84 Cu    0.00146    0.00676   -0.01312
 85 Cu   -0.00946    0.00462    0.01005
 86 Cu    0.00007    0.00609   -0.00819
 87 Cu    0.00114    0.00612    0.00395
 88 Cu   -0.00043   -0.00345   -0.00035
 89 Cu    0.01397   -0.00491    0.00394
 90 Cu   -0.00127    0.00346    0.04770
 91 Cu    0.00832    0.00071    0.03669
 92 Cu    0.00566    0.00166    0.03565
 93 Cu   -0.00852   -0.00125    0.04167
 94 Cu   -0.01042   -0.03912   -0.01104
 95 Cu   -0.00084    0.01471   -0.05900
 96 Cu   -0.01654    0.01775   -0.07592
 97 Cu   -0.00137   -0.00044    0.00964
 98 Cu   -0.01740    0.00702   -0.00597
 99 Cu   -0.00195   -0.00156    0.00293
100 Cu   -0.00920    0.00186    0.00649
101 Cu   -0.00369    0.00388   -0.00419
102 Cu    0.00008    0.00129    0.00973
103 Cu   -0.00728   -0.00848    0.00622
104 Cu   -0.00000   -0.00172    0.04890
105 Cu    0.00668    0.00053    0.04223
106 Cu    0.00938   -0.00068   -0.09029
107 Cu   -0.00071   -0.00477   -0.07357
108 Cu   -0.00574    0.00595   -0.00876
109 Cu   -0.00245   -0.00013    0.00120
110 Cu    0.01026   -0.00328   -0.00207
111 Cu    0.00411   -0.00052   -0.00892
112 Cu   -0.00169    0.00269    0.04420
113 Cu    0.00134    0.00586    0.05504
114 Cu   -0.00846   -0.01360   -0.06169
115 Cu    0.00049   -0.00688   -0.05933
116 Cu   -0.00132    0.00297   -0.01734
117 Cu    0.00686   -0.00085    0.00446
118 Cu   -0.00032    0.00022   -0.01337
119 Cu   -0.00365    0.00387    0.01361
120 Cu    0.00380   -0.00556   -0.00034
121 Cu    0.02099   -0.00126   -0.00228
122 H     0.04042   -0.10179    0.02061
123 H    -0.00007    0.03542    0.07090
124 H    -0.19003   -0.03337    0.02693
125 H     0.03607   -0.04505    0.06478
126 H    -0.01157   -0.01969   -0.01818
127 H     0.07770    0.05147    0.07790
128 H     0.08807    0.12921    0.01747
129 H     0.02717   -0.09357   -0.03040
130 H     0.08103   -0.04807    0.04368
131 H    -0.00545   -0.01365    0.10362
132 H     0.04424   -0.00317   -0.02073
133 H     0.04269    0.00378    0.00717
134 H    -0.01161    0.00665    0.08244
135 H     0.07259    0.13331   -0.03034
136 H    -0.01319    0.01106   -0.01112
137 H     0.00908   -0.00138   -0.01944
138 H     0.00974    0.00089    0.00576
139 O     0.04603   -0.10559   -0.08696
140 O     0.01106    0.03893    0.03047
141 O    -0.11335   -0.14123    0.05892
142 O     0.11333   -0.04376   -0.05090
143 O     0.05010   -0.01777   -0.13680
144 O    -0.05851    0.00992   -0.09623
145 O     0.00229    0.02804   -0.18798
146 O    -0.06195    0.03708    0.00590
147 H     0.01829   -0.02096    0.01829
148 H     0.00905   -0.01953    0.01105

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143787    1.479403   14.201197    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444607    3.690739   14.182609    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736379    1.478010   14.203656    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014442    3.695067   14.190149    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284001    4.450216   16.351678    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985605    2.199778   16.336728    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697992    4.446310   16.270818    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.426729    2.202431   16.296806    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727353    5.928240   14.194305    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011964    8.146139   14.188881    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.290907    5.910467   14.211691    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577334    8.151906   14.180269    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577184    6.657247   16.278698    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.284173    8.855739   16.292000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003012    6.655307   16.316648    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293460    1.466254   14.187951    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579828    3.704324   14.188944    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166611    4.448104   16.257142    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577843    2.204699   16.309226    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160145    5.928383   14.182814    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440819    8.146918   14.182726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718334    8.881866   16.277055    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432713    6.668359   16.305744    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143138    8.881065   16.274273    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357271    1.856148   19.728010    ( 0.0000,  0.0000,  0.0000)
  49 H      7.629491    2.629260   18.575792    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137864    2.349583   20.086296    ( 0.0000,  0.0000,  0.0000)
  51 H      3.088660    4.540016   19.685417    ( 0.0000,  0.0000,  0.0000)
  52 H      4.245208    4.500424   18.577723    ( 0.0000,  0.0000,  0.0000)
  53 H      0.892980    4.035664   19.672047    ( 0.0000,  0.0000,  0.0000)
  54 H      1.523574    4.924311   18.531881    ( 0.0000,  0.0000,  0.0000)
  55 H      4.711751    1.434728   20.038651    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652779    3.186077   20.031603    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438566    6.209246   19.664361    ( 0.0000,  0.0000,  0.0000)
  58 H      7.581099    6.564686   18.573806    ( 0.0000,  0.0000,  0.0000)
  59 H      6.717636    6.665147   19.992789    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062133    9.035342   19.671848    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211294    8.883495   18.582271    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801640    8.488993   19.703071    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370493    9.389149   18.551557    ( 0.0000,  0.0000,  0.0000)
  64 H      4.870143    5.934291   20.281953    ( 0.0000,  0.0000,  0.0000)
  65 H      4.855859    7.521008   20.267551    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688678    2.523429   19.582584    ( 0.0000,  0.0000,  0.0000)
  67 O      4.108733    4.444622   19.582026    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347164    0.421961   19.561366    ( 0.0000,  0.0000,  0.0000)
  69 O      5.153608    2.311333   20.419188    ( 0.0000,  0.0000,  0.0000)
  70 O      7.702509    6.620061   19.577844    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070859    8.961028   19.579214    ( 0.0000,  0.0000,  0.0000)
  72 O      1.484211    4.863256   19.543976    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369643    6.734510   20.624542    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.851355    1.480722   14.197464    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147479    3.693343   14.187132    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445192    1.478398   14.206431    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.724622    3.693437   14.180838    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995606    4.443678   16.330659    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.692859    2.194829   16.326295    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412067    4.446109   16.251899    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.131896    2.204880   16.294593    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438155    5.931910   14.190666    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725530    8.148368   14.190064    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005501    5.908968   14.209687    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293097    8.151623   14.181455    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292766    6.653073   16.279184    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.998034    8.849282   16.293868    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712834    6.656525   16.308807    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.006416    1.463600   14.187295    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293826    3.699417   14.179996    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.874972    4.450929   16.286803    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290385    2.199397   16.311590    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.867640    5.926761   14.190559    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150734    8.147433   14.181398    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426608    8.881030   16.273054    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143364    6.673223   16.302589    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.849792    8.884816   16.264142    ( 0.0000,  0.0000,  0.0000)
 122 H      8.189164    1.641777   19.686529    ( 0.0000,  0.0000,  0.0000)
 123 H     15.032479    2.715598   18.637650    ( 0.0000,  0.0000,  0.0000)
 124 H     13.615256    2.544050   20.221193    ( 0.0000,  0.0000,  0.0000)
 125 H      9.933799    4.701496   20.015689    ( 0.0000,  0.0000,  0.0000)
 126 H     11.582598    4.648907   18.560822    ( 0.0000,  0.0000,  0.0000)
 127 H      8.524342    3.829932   20.071485    ( 0.0000,  0.0000,  0.0000)
 128 H     12.302556    1.628767   20.123456    ( 0.0000,  0.0000,  0.0000)
 129 H     11.974882    3.745802   19.889468    ( 0.0000,  0.0000,  0.0000)
 130 H      8.379115    5.585439   19.984310    ( 0.0000,  0.0000,  0.0000)
 131 H     15.108582    7.065894   18.556664    ( 0.0000,  0.0000,  0.0000)
 132 H     13.818730    6.713911   20.098946    ( 0.0000,  0.0000,  0.0000)
 133 H     10.764235    8.909434   19.654014    ( 0.0000,  0.0000,  0.0000)
 134 H     11.934366    8.888221   18.582896    ( 0.0000,  0.0000,  0.0000)
 135 H      8.539424    8.217784   19.695262    ( 0.0000,  0.0000,  0.0000)
 136 H      9.071004    9.109164   18.518672    ( 0.0000,  0.0000,  0.0000)
 137 H     12.325217    5.803119   20.042098    ( 0.0000,  0.0000,  0.0000)
 138 H     12.363902    7.523438   20.116039    ( 0.0000,  0.0000,  0.0000)
 139 O     15.240531    2.712373   19.624940    ( 0.0000,  0.0000,  0.0000)
 140 O     11.539248    4.662223   19.568809    ( 0.0000,  0.0000,  0.0000)
 141 O      9.042988    0.177500   19.533951    ( 0.0000,  0.0000,  0.0000)
 142 O     12.629539    2.521972   20.449629    ( 0.0000,  0.0000,  0.0000)
 143 O     15.229330    7.007614   19.565444    ( 0.0000,  0.0000,  0.0000)
 144 O     11.778928    8.889004   19.585311    ( 0.0000,  0.0000,  0.0000)
 145 O      8.976989    4.699917   20.398721    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834173    6.651015   20.456032    ( 0.0000,  0.0000,  0.0000)
 147 H      6.293384    2.940692   17.226477    ( 0.0000,  0.0000,  0.0000)
 148 H     13.997077    2.939684   17.213231    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:01  -3.72   +inf  -544.392166    3             
iter:   2  20:09:50  -4.68  -3.29  -544.385912    3             
iter:   3  20:10:39  -5.50  -3.41  -544.382386    2             
iter:   4  20:11:29  -5.52  -3.61  -544.380233    3             
iter:   5  20:12:18  -5.35  -3.69  -544.379149    3             
iter:   6  20:13:07  -6.04  -3.80  -544.378750    2             
iter:   7  20:13:57  -6.16  -3.94  -544.378652    3             
iter:   8  20:14:46  -6.16  -4.15  -544.378790    2             
iter:   9  20:15:35  -6.75  -4.24  -544.378671    2             
iter:  10  20:16:25  -6.73  -4.43  -544.378582    2             
iter:  11  20:17:14  -7.26  -4.64  -544.378573    2             
iter:  12  20:18:03  -6.82  -4.74  -544.378580    2             
iter:  13  20:18:53  -7.91  -4.80  -544.378600    2             

Converged after 13 iterations.

Dipole moment: (93.521845, -16.549118, 0.958760) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.359307
Potential:     +915.964976
External:        +0.000000
XC:            -256.318982
Entropy (-ST):   -1.013266
Local:          +21.841346
--------------------------
Free energy:   -544.885233
Extrapolated:  -544.378600

Fermi level: -1.91781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03666    0.38323
  0   593     -1.99028    0.33681
  0   594     -1.90385    0.23258
  0   595     -1.88103    0.20453

  1   592     -2.04662    0.39191
  1   593     -2.04007    0.38626
  1   594     -1.99747    0.34462
  1   595     -1.86879    0.18992


No gap

Forces in eV/Ang:
  0 Cu    0.00177   -0.00670    0.03478
  1 Cu   -0.00699    0.00205    0.05424
  2 Cu   -0.00120   -0.00577    0.03895
  3 Cu    0.00208    0.00270    0.03284
  4 Cu   -0.00436   -0.01637   -0.06873
  5 Cu   -0.00639    0.01747    0.05114
  6 Cu   -0.00297   -0.01243   -0.04314
  7 Cu   -0.02019   -0.01039   -0.06637
  8 Cu    0.00621   -0.00192    0.00798
  9 Cu   -0.00673    0.00514   -0.00042
 10 Cu    0.00318    0.00711    0.01198
 11 Cu   -0.00825    0.00675    0.00274
 12 Cu   -0.00771   -0.00456   -0.00313
 13 Cu   -0.00323    0.00987   -0.00935
 14 Cu    0.00288   -0.00391    0.00640
 15 Cu    0.00449   -0.00419   -0.01073
 16 Cu    0.00064    0.00413    0.04945
 17 Cu    0.00991    0.00032    0.04001
 18 Cu    0.00597   -0.00016    0.03615
 19 Cu   -0.00921   -0.00061    0.04087
 20 Cu   -0.01257   -0.04123   -0.01350
 21 Cu   -0.00127    0.00888   -0.04508
 22 Cu   -0.01662    0.01874   -0.05326
 23 Cu    0.00546    0.00483    0.00799
 24 Cu   -0.00664    0.00504    0.02039
 25 Cu    0.00257   -0.00894    0.00449
 26 Cu   -0.00015    0.00203   -0.00043
 27 Cu    0.00478    0.00682   -0.01605
 28 Cu   -0.00885    0.00421   -0.00707
 29 Cu   -0.01898    0.00263   -0.00689
 30 Cu    0.00331   -0.00235    0.05040
 31 Cu    0.00802   -0.00036    0.04558
 32 Cu    0.00126   -0.00064   -0.09691
 33 Cu    0.00684   -0.01620   -0.08594
 34 Cu   -0.00092    0.00127   -0.00754
 35 Cu    0.00298   -0.00172   -0.00792
 36 Cu    0.00310   -0.00731    0.00581
 37 Cu   -0.00296    0.00187   -0.00132
 38 Cu   -0.00405    0.00150    0.04193
 39 Cu    0.00177    0.00853    0.05667
 40 Cu   -0.00608   -0.00281   -0.07708
 41 Cu   -0.00094   -0.01259   -0.05563
 42 Cu    0.00587    0.00477   -0.02965
 43 Cu   -0.00387   -0.00091    0.00690
 44 Cu    0.00375   -0.00121    0.00841
 45 Cu   -0.00876   -0.00069   -0.00788
 46 Cu    0.00171    0.00013    0.00125
 47 Cu    0.00594    0.00007   -0.00090
 48 H    -0.04689    0.08046    0.01691
 49 H    -0.03734   -0.00531    0.00861
 50 H    -0.08011   -0.00059    0.02336
 51 H     0.04817    0.01348   -0.02524
 52 H    -0.01174    0.00619    0.06342
 53 H     0.02027    0.01731    0.01227
 54 H     0.01911    0.01898   -0.02657
 55 H     0.01513    0.02397    0.00837
 56 H    -0.00947    0.03597   -0.01654
 57 H    -0.03750    0.03104    0.01340
 58 H    -0.00092   -0.03916   -0.05648
 59 H    -0.06854    0.03255    0.02940
 60 H    -0.10778   -0.00352   -0.01990
 61 H    -0.01722    0.00563   -0.08091
 62 H    -0.03983   -0.05196    0.01177
 63 H    -0.00654   -0.00159   -0.03753
 64 H    -0.00965    0.01859    0.01293
 65 H    -0.01848    0.02851   -0.00659
 66 O    -0.06901    0.09778    0.02767
 67 O    -0.02235    0.00797   -0.04530
 68 O     0.01488    0.05447    0.02421
 69 O     0.09609   -0.10164    0.00114
 70 O     0.09921   -0.00600    0.06897
 71 O     0.13563   -0.00797    0.12110
 72 O    -0.04942   -0.02991    0.00625
 73 O     0.00084   -0.04447   -0.00780
 74 Cu    0.00325   -0.00471    0.03631
 75 Cu   -0.00795    0.00021    0.05286
 76 Cu   -0.00216   -0.00557    0.03988
 77 Cu    0.00068    0.00186    0.02927
 78 Cu   -0.02288   -0.01808   -0.06361
 79 Cu   -0.00145    0.01795    0.04524
 80 Cu   -0.00352   -0.02134   -0.06674
 81 Cu   -0.02454   -0.00732   -0.06721
 82 Cu    0.01022   -0.00324   -0.00161
 83 Cu   -0.00206    0.00554   -0.00002
 84 Cu   -0.00163    0.00636   -0.01289
 85 Cu   -0.00877    0.00614    0.00818
 86 Cu    0.00230    0.00621   -0.00718
 87 Cu    0.00477    0.00589    0.00553
 88 Cu   -0.00114   -0.00474    0.00266
 89 Cu    0.01128   -0.00453    0.00397
 90 Cu   -0.00081    0.00351    0.05053
 91 Cu    0.00824    0.00085    0.03964
 92 Cu    0.00526    0.00142    0.03655
 93 Cu   -0.00834   -0.00054    0.04419
 94 Cu   -0.01014   -0.03836   -0.01009
 95 Cu    0.00034    0.01511   -0.05835
 96 Cu   -0.01726    0.01832   -0.07431
 97 Cu    0.00272   -0.00211    0.00913
 98 Cu   -0.01376    0.00425   -0.00492
 99 Cu   -0.00062   -0.00229    0.00412
100 Cu   -0.00859   -0.00001    0.00760
101 Cu   -0.00227    0.00329   -0.00367
102 Cu    0.00088    0.00293    0.00564
103 Cu   -0.00441   -0.00648    0.00289
104 Cu   -0.00010   -0.00181    0.05198
105 Cu    0.00649    0.00036    0.04482
106 Cu    0.00812   -0.00058   -0.08876
107 Cu   -0.00153   -0.00572   -0.07590
108 Cu   -0.00522    0.00392   -0.00791
109 Cu   -0.00262    0.00022   -0.00031
110 Cu    0.00607   -0.00453    0.00283
111 Cu    0.00299   -0.00174   -0.00618
112 Cu   -0.00308    0.00226    0.04275
113 Cu    0.00015    0.00676    0.05516
114 Cu   -0.00825   -0.01193   -0.06495
115 Cu    0.00207   -0.00599   -0.05984
116 Cu   -0.00063    0.00370   -0.01951
117 Cu    0.00583   -0.00208    0.00609
118 Cu   -0.00129    0.00280   -0.01198
119 Cu   -0.00566    0.00313    0.01308
120 Cu    0.00270   -0.00004    0.00139
121 Cu    0.01839   -0.00275    0.00103
122 H     0.05567   -0.12001    0.02169
123 H     0.00451    0.02774    0.07262
124 H    -0.18226   -0.03628    0.02570
125 H     0.04443   -0.02708    0.05439
126 H    -0.01475   -0.00550   -0.01131
127 H     0.06948    0.08679    0.08453
128 H     0.08512    0.12159    0.01985
129 H     0.03700   -0.10662   -0.00581
130 H     0.05637   -0.03613    0.02585
131 H    -0.00262   -0.01260    0.08284
132 H     0.03272   -0.00303   -0.01493
133 H     0.02864    0.00432    0.01025
134 H    -0.01160    0.00579    0.10353
135 H     0.04699    0.08629   -0.02503
136 H    -0.01148    0.00215   -0.01864
137 H    -0.00098   -0.00774   -0.01968
138 H     0.00080    0.00721    0.00240
139 O     0.02413   -0.09094   -0.08800
140 O    -0.06301    0.05156   -0.00073
141 O    -0.07989   -0.08835    0.06738
142 O     0.10238   -0.04312   -0.06836
143 O     0.03229   -0.02703   -0.10818
144 O    -0.03497    0.02016   -0.12191
145 O     0.02296   -0.06034    0.03891
146 O    -0.02796    0.03261    0.01329
147 H     0.01636   -0.01720    0.01700
148 H     0.00778   -0.01877    0.01228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145092    1.478650   14.199432    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444814    3.690095   14.181319    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736340    1.477771   14.205684    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014911    3.693768   14.191923    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284192    4.446769   16.356801    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986512    2.199885   16.339287    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697854    4.445800   16.274613    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427949    2.203198   16.295287    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730930    5.927468   14.194804    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010884    8.144281   14.193404    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291941    5.906361   14.216328    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576064    8.150025   14.182643    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576927    6.658667   16.278260    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282109    8.855536   16.293627    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002951    6.654723   16.319213    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292263    1.463313   14.187968    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579945    3.702755   14.189572    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165698    4.447616   16.256846    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577179    2.202448   16.307498    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160596    5.928126   14.182453    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442561    8.147066   14.183357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716867    8.882491   16.277529    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433081    6.668598   16.305312    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144192    8.878895   16.272338    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354912    1.853373   19.724697    ( 0.0000,  0.0000,  0.0000)
  49 H      7.650140    2.650362   18.581825    ( 0.0000,  0.0000,  0.0000)
  50 H      6.141515    2.352402   20.085659    ( 0.0000,  0.0000,  0.0000)
  51 H      3.099675    4.536968   19.682243    ( 0.0000,  0.0000,  0.0000)
  52 H      4.256158    4.497361   18.578983    ( 0.0000,  0.0000,  0.0000)
  53 H      0.902299    4.033154   19.670792    ( 0.0000,  0.0000,  0.0000)
  54 H      1.537199    4.927609   18.527720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.716658    1.437709   20.038896    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661999    3.192015   20.032017    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436781    6.201178   19.666204    ( 0.0000,  0.0000,  0.0000)
  58 H      7.586663    6.545530   18.582229    ( 0.0000,  0.0000,  0.0000)
  59 H      6.725088    6.667241   19.995240    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062283    9.044734   19.669488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215809    8.895138   18.580475    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805921    8.483501   19.703188    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370995    9.383379   18.549825    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867616    5.942878   20.284943    ( 0.0000,  0.0000,  0.0000)
  65 H      4.854728    7.528945   20.270327    ( 0.0000,  0.0000,  0.0000)
  66 O      7.702156    2.535203   19.589429    ( 0.0000,  0.0000,  0.0000)
  67 O      4.117192    4.441451   19.580411    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347017    0.419650   19.560384    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161779    2.312173   20.420664    ( 0.0000,  0.0000,  0.0000)
  70 O      7.713174    6.613240   19.586765    ( 0.0000,  0.0000,  0.0000)
  71 O      4.075324    8.971941   19.583205    ( 0.0000,  0.0000,  0.0000)
  72 O      1.491094    4.857324   19.543301    ( 0.0000,  0.0000,  0.0000)
  73 O      5.365116    6.741447   20.629416    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852223    1.478969   14.196080    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146352    3.694200   14.188022    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443157    1.479209   14.205105    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723127    3.694268   14.182021    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996986    4.440763   16.330933    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694460    2.194905   16.327948    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.410203    4.445180   16.254679    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.131166    2.204915   16.294519    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439554    5.930400   14.191840    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723690    8.147161   14.189468    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006698    5.906898   14.210902    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292784    8.150093   14.182076    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292376    6.652125   16.277711    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996525    8.849239   16.289974    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.713047    6.655547   16.307121    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005131    1.462962   14.185113    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293771    3.698604   14.179014    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.872991    4.449331   16.288789    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290143    2.197019   16.308821    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.867757    5.925068   14.193291    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149668    8.147665   14.180370    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.423590    8.881931   16.275264    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143316    6.674609   16.303269    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.850824    8.883121   16.265658    ( 0.0000,  0.0000,  0.0000)
 122 H      8.196579    1.645260   19.690459    ( 0.0000,  0.0000,  0.0000)
 123 H     15.032909    2.714184   18.634540    ( 0.0000,  0.0000,  0.0000)
 124 H     13.610971    2.537489   20.212927    ( 0.0000,  0.0000,  0.0000)
 125 H      9.976950    4.688292   20.025010    ( 0.0000,  0.0000,  0.0000)
 126 H     11.554461    4.635548   18.559575    ( 0.0000,  0.0000,  0.0000)
 127 H      8.550183    3.833937   20.101770    ( 0.0000,  0.0000,  0.0000)
 128 H     12.304670    1.626609   20.118284    ( 0.0000,  0.0000,  0.0000)
 129 H     11.972033    3.716549   19.884679    ( 0.0000,  0.0000,  0.0000)
 130 H      8.419024    5.563576   20.002391    ( 0.0000,  0.0000,  0.0000)
 131 H     15.109674    7.052715   18.556965    ( 0.0000,  0.0000,  0.0000)
 132 H     13.823444    6.708799   20.089708    ( 0.0000,  0.0000,  0.0000)
 133 H     10.764305    8.913194   19.652966    ( 0.0000,  0.0000,  0.0000)
 134 H     11.936601    8.891909   18.582045    ( 0.0000,  0.0000,  0.0000)
 135 H      8.543339    8.211077   19.699623    ( 0.0000,  0.0000,  0.0000)
 136 H      9.075043    9.100289   18.522552    ( 0.0000,  0.0000,  0.0000)
 137 H     12.324444    5.809410   20.044765    ( 0.0000,  0.0000,  0.0000)
 138 H     12.364419    7.525283   20.109504    ( 0.0000,  0.0000,  0.0000)
 139 O     15.235919    2.709672   19.623120    ( 0.0000,  0.0000,  0.0000)
 140 O     11.525029    4.639374   19.567451    ( 0.0000,  0.0000,  0.0000)
 141 O      9.045437    0.177197   19.539014    ( 0.0000,  0.0000,  0.0000)
 142 O     12.628670    2.518488   20.441515    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226833    6.994973   19.564194    ( 0.0000,  0.0000,  0.0000)
 144 O     11.781915    8.892370   19.580888    ( 0.0000,  0.0000,  0.0000)
 145 O      9.018520    4.691335   20.416260    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833212    6.652761   20.450985    ( 0.0000,  0.0000,  0.0000)
 147 H      6.298837    2.934305   17.232941    ( 0.0000,  0.0000,  0.0000)
 148 H     14.001035    2.932060   17.217109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:20:18  -3.16   +inf  -544.409425    3             
iter:   2  20:21:07  -4.49  -3.17  -544.401838    3             
iter:   3  20:21:56  -4.64  -3.24  -544.401155    3             
iter:   4  20:22:45  -4.28  -3.17  -544.390763    3             
iter:   5  20:23:35  -5.27  -3.40  -544.385704    3             
iter:   6  20:24:24  -5.18  -3.55  -544.383938    3             
iter:   7  20:25:13  -5.25  -3.70  -544.384274    2             
iter:   8  20:26:03  -5.84  -3.86  -544.383724    3             
iter:   9  20:26:52  -6.27  -4.04  -544.383346    2             
iter:  10  20:27:42  -6.16  -4.14  -544.383264    2             
iter:  11  20:28:31  -6.13  -4.15  -544.383290    2             
iter:  12  20:29:20  -6.90  -4.27  -544.383267    2             
iter:  13  20:30:09  -6.53  -4.46  -544.383182    2             
iter:  14  20:30:59  -6.97  -4.56  -544.383183    2             
iter:  15  20:31:48  -7.26  -4.68  -544.383197    2             
iter:  16  20:32:37  -7.66  -4.92  -544.383178    2             

Converged after 16 iterations.

Dipole moment: (93.810731, -18.282550, 0.966315) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.158512
Potential:     +916.545123
External:        +0.000000
XC:            -256.107947
Entropy (-ST):   -1.013399
Local:          +21.844857
--------------------------
Free energy:   -544.889877
Extrapolated:  -544.383178

Fermi level: -1.91533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03420    0.38325
  0   593     -1.98804    0.33708
  0   594     -1.90093    0.23202
  0   595     -1.87826    0.20418

  1   592     -2.04404    0.39183
  1   593     -2.03738    0.38607
  1   594     -1.99469    0.34430
  1   595     -1.86650    0.19014


No gap

Forces in eV/Ang:
  0 Cu    0.00160   -0.00706    0.03393
  1 Cu   -0.00805    0.00206    0.05405
  2 Cu   -0.00000   -0.00571    0.03676
  3 Cu    0.00273    0.00261    0.03160
  4 Cu   -0.00178   -0.01794   -0.06792
  5 Cu   -0.00277    0.01715    0.04927
  6 Cu   -0.00367   -0.01278   -0.03992
  7 Cu   -0.02340   -0.01484   -0.06089
  8 Cu   -0.00309   -0.00268    0.01443
  9 Cu   -0.00432    0.01255    0.00786
 10 Cu    0.00788    0.00649   -0.00219
 11 Cu   -0.00976    0.00462   -0.00064
 12 Cu   -0.00727    0.00258   -0.00551
 13 Cu   -0.00204    0.00670   -0.00743
 14 Cu    0.00299   -0.00143   -0.00804
 15 Cu   -0.00300   -0.00936   -0.00573
 16 Cu   -0.00010    0.00441    0.04976
 17 Cu    0.00962   -0.00037    0.04023
 18 Cu    0.00617   -0.00010    0.03531
 19 Cu   -0.01028   -0.00062    0.04074
 20 Cu   -0.01568   -0.04434   -0.00069
 21 Cu    0.00280    0.00744   -0.04076
 22 Cu   -0.01683    0.01861   -0.04586
 23 Cu   -0.01355    0.00038    0.00779
 24 Cu    0.00161    0.00555   -0.00364
 25 Cu    0.00068    0.00334   -0.01301
 26 Cu    0.00345    0.00560   -0.01048
 27 Cu    0.00254   -0.00551    0.00070
 28 Cu   -0.00206    0.00239   -0.00802
 29 Cu   -0.01479   -0.00220   -0.00659
 30 Cu    0.00178   -0.00272    0.04998
 31 Cu    0.00773    0.00022    0.04569
 32 Cu    0.00092   -0.00406   -0.09503
 33 Cu    0.00793   -0.01649   -0.09206
 34 Cu    0.00473    0.01061   -0.00803
 35 Cu    0.00135   -0.00496   -0.01150
 36 Cu    0.00921   -0.00585    0.00464
 37 Cu    0.00217    0.00131    0.00682
 38 Cu   -0.00326    0.00144    0.03998
 39 Cu    0.00279    0.00882    0.05528
 40 Cu   -0.00394   -0.00111   -0.07645
 41 Cu    0.00201   -0.01219   -0.05347
 42 Cu    0.00935    0.00586   -0.03033
 43 Cu    0.00275   -0.00170    0.00568
 44 Cu   -0.00454   -0.00869   -0.00197
 45 Cu    0.00026   -0.00254    0.00462
 46 Cu    0.00028   -0.00844    0.00197
 47 Cu   -0.00090    0.00968    0.00176
 48 H    -0.07696    0.11712    0.02133
 49 H    -0.02542   -0.02174    0.08606
 50 H     0.00115   -0.00858    0.01088
 51 H    -0.02790    0.00665   -0.00812
 52 H     0.00428    0.00987   -0.02537
 53 H    -0.04420   -0.06707   -0.01476
 54 H    -0.01586   -0.02768    0.11786
 55 H     0.01146    0.00519    0.00591
 56 H    -0.00299   -0.01979    0.00846
 57 H     0.02169   -0.05502    0.02290
 58 H     0.03195   -0.01852    0.03559
 59 H     0.04295   -0.00101    0.02983
 60 H     0.01570   -0.01062   -0.00363
 61 H    -0.02617    0.01814    0.10417
 62 H    -0.02242   -0.01329    0.01129
 63 H    -0.00840    0.00250   -0.02948
 64 H    -0.02248   -0.00943   -0.00056
 65 H    -0.02161    0.02673   -0.00677
 66 O    -0.07045   -0.05763   -0.03735
 67 O     0.03176    0.01679    0.03829
 68 O    -0.01079    0.01433    0.01339
 69 O    -0.01285   -0.00045   -0.00237
 70 O    -0.02828   -0.02308   -0.03831
 71 O    -0.00713   -0.02628   -0.10231
 72 O     0.01836    0.12576   -0.11489
 73 O     0.04859   -0.02048   -0.02099
 74 Cu    0.00327   -0.00491    0.03517
 75 Cu   -0.00820    0.00068    0.05131
 76 Cu   -0.00199   -0.00577    0.03975
 77 Cu    0.00087    0.00251    0.02937
 78 Cu   -0.02468   -0.01544   -0.06234
 79 Cu   -0.00146    0.01768    0.03926
 80 Cu   -0.00689   -0.01914   -0.06733
 81 Cu   -0.02816   -0.00881   -0.07067
 82 Cu    0.00044    0.00118    0.00625
 83 Cu    0.00055   -0.00067   -0.00541
 84 Cu    0.01110    0.00188   -0.00224
 85 Cu   -0.00249   -0.00263    0.00665
 86 Cu   -0.00407    0.00592   -0.00564
 87 Cu   -0.00809    0.00021   -0.00315
 88 Cu    0.00428   -0.00046   -0.00801
 89 Cu    0.01502   -0.00624    0.00461
 90 Cu   -0.00099    0.00358    0.04849
 91 Cu    0.00903    0.00072    0.03763
 92 Cu    0.00499    0.00174    0.03573
 93 Cu   -0.00886   -0.00116    0.04246
 94 Cu   -0.01105   -0.04009   -0.00744
 95 Cu    0.00023    0.01497   -0.05626
 96 Cu   -0.01704    0.01837   -0.07536
 97 Cu   -0.00818    0.00507    0.00377
 98 Cu   -0.01133    0.00852   -0.00278
 99 Cu   -0.00636    0.00353   -0.00400
100 Cu   -0.00789    0.00634   -0.00226
101 Cu   -0.00186    0.00319    0.00229
102 Cu    0.00255   -0.00252    0.01417
103 Cu   -0.00559   -0.00622    0.00702
104 Cu    0.00008   -0.00175    0.04963
105 Cu    0.00724    0.00062    0.04237
106 Cu    0.00930   -0.00267   -0.09127
107 Cu   -0.00060   -0.00498   -0.07561
108 Cu   -0.00322    0.00616   -0.00197
109 Cu   -0.00259   -0.00121    0.00342
110 Cu    0.01056    0.00544    0.00372
111 Cu    0.01044   -0.00059   -0.00566
112 Cu   -0.00283    0.00261    0.04295
113 Cu    0.00029    0.00595    0.05471
114 Cu   -0.01128   -0.01462   -0.06006
115 Cu    0.00016   -0.00878   -0.06056
116 Cu   -0.00130    0.00438   -0.01511
117 Cu    0.00751    0.00486   -0.00728
118 Cu    0.00360   -0.00635   -0.00595
119 Cu    0.00748    0.00004   -0.00293
120 Cu    0.00198   -0.01235   -0.00016
121 Cu    0.00783    0.00349   -0.00581
122 H    -0.01096    0.00689   -0.01016
123 H     0.00050    0.03491    0.07814
124 H    -0.02807    0.00608   -0.00127
125 H     0.09391   -0.06041    0.00497
126 H    -0.00262   -0.02766   -0.02539
127 H     0.02642   -0.12585   -0.00956
128 H     0.00997   -0.00123   -0.01961
129 H     0.00214    0.00524   -0.04968
130 H     0.08460   -0.05930    0.09143
131 H    -0.01172   -0.00733    0.00050
132 H    -0.04571   -0.00070    0.01529
133 H     0.11131    0.00115   -0.00412
134 H     0.00017    0.00683   -0.02875
135 H     0.10138    0.19265   -0.02714
136 H    -0.01194    0.02957    0.01427
137 H     0.00218   -0.02055   -0.02978
138 H    -0.01101    0.03006   -0.01218
139 O     0.07564   -0.14795   -0.08909
140 O     0.09801    0.02323    0.06595
141 O    -0.13830   -0.22548    0.02074
142 O     0.01901    0.04643    0.03116
143 O    -0.02098    0.06394   -0.02982
144 O    -0.14509   -0.00461    0.04017
145 O    -0.24002    0.25837    0.03026
146 O     0.07111    0.00624    0.00094
147 H     0.00426   -0.00892    0.00533
148 H     0.00127   -0.00389   -0.00144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144594    1.478937   14.200105    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444735    3.690341   14.181811    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736355    1.477862   14.204910    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014732    3.694264   14.191246    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284119    4.448084   16.354846    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986166    2.199844   16.338310    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697907    4.445995   16.273165    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427483    2.202906   16.295867    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729565    5.927763   14.194614    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011296    8.144990   14.191678    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291547    5.907928   14.214559    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576549    8.150743   14.181737    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577025    6.658125   16.278427    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282897    8.855614   16.293006    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002974    6.654946   16.318234    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292720    1.464436   14.187962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579900    3.703354   14.189332    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166046    4.447802   16.256959    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577432    2.203307   16.308158    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160424    5.928224   14.182591    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441896    8.147009   14.183116    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717427    8.882253   16.277348    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432940    6.668507   16.305477    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143790    8.879723   16.273076    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355812    1.854432   19.725961    ( 0.0000,  0.0000,  0.0000)
  49 H      7.642260    2.642310   18.579523    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140122    2.351326   20.085902    ( 0.0000,  0.0000,  0.0000)
  51 H      3.095472    4.538131   19.683454    ( 0.0000,  0.0000,  0.0000)
  52 H      4.251980    4.498530   18.578502    ( 0.0000,  0.0000,  0.0000)
  53 H      0.898743    4.034112   19.671271    ( 0.0000,  0.0000,  0.0000)
  54 H      1.532000    4.926351   18.529308    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714785    1.436572   20.038803    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658481    3.189749   20.031859    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437462    6.204257   19.665501    ( 0.0000,  0.0000,  0.0000)
  58 H      7.584540    6.552840   18.579015    ( 0.0000,  0.0000,  0.0000)
  59 H      6.722245    6.666442   19.994305    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062226    9.041150   19.670389    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214086    8.890695   18.581161    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804287    8.485597   19.703143    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370803    9.385581   18.550486    ( 0.0000,  0.0000,  0.0000)
  64 H      4.868580    5.939601   20.283802    ( 0.0000,  0.0000,  0.0000)
  65 H      4.855160    7.525916   20.269267    ( 0.0000,  0.0000,  0.0000)
  66 O      7.697013    2.530710   19.586817    ( 0.0000,  0.0000,  0.0000)
  67 O      4.113964    4.442661   19.581027    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347073    0.420532   19.560759    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158661    2.311852   20.420101    ( 0.0000,  0.0000,  0.0000)
  70 O      7.709104    6.615843   19.583361    ( 0.0000,  0.0000,  0.0000)
  71 O      4.073620    8.967776   19.581682    ( 0.0000,  0.0000,  0.0000)
  72 O      1.488467    4.859588   19.543559    ( 0.0000,  0.0000,  0.0000)
  73 O      5.366844    6.738799   20.627556    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.851892    1.479638   14.196608    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146782    3.693873   14.187682    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443933    1.478900   14.205611    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723698    3.693951   14.181570    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996460    4.441875   16.330828    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.693849    2.194876   16.327317    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.410914    4.445534   16.253618    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.131445    2.204902   16.294547    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439020    5.930976   14.191392    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.724392    8.147621   14.189695    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006241    5.907688   14.210439    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292904    8.150677   14.181839    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292525    6.652487   16.278273    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997101    8.849256   16.291460    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712966    6.655920   16.307764    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005622    1.463206   14.185946    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293792    3.698914   14.179388    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.873747    4.449941   16.288031    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290236    2.197926   16.309877    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.867712    5.925714   14.192249    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150075    8.147577   14.180762    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.424742    8.881587   16.274421    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143334    6.674080   16.303010    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.850430    8.883768   16.265080    ( 0.0000,  0.0000,  0.0000)
 122 H      8.193749    1.643931   19.688959    ( 0.0000,  0.0000,  0.0000)
 123 H     15.032745    2.714724   18.635727    ( 0.0000,  0.0000,  0.0000)
 124 H     13.612606    2.539992   20.216081    ( 0.0000,  0.0000,  0.0000)
 125 H      9.960484    4.693330   20.021453    ( 0.0000,  0.0000,  0.0000)
 126 H     11.565198    4.640646   18.560051    ( 0.0000,  0.0000,  0.0000)
 127 H      8.540322    3.832409   20.090213    ( 0.0000,  0.0000,  0.0000)
 128 H     12.303863    1.627432   20.120257    ( 0.0000,  0.0000,  0.0000)
 129 H     11.973120    3.727712   19.886506    ( 0.0000,  0.0000,  0.0000)
 130 H      8.403795    5.571919   19.995491    ( 0.0000,  0.0000,  0.0000)
 131 H     15.109257    7.057744   18.556850    ( 0.0000,  0.0000,  0.0000)
 132 H     13.821645    6.710750   20.093233    ( 0.0000,  0.0000,  0.0000)
 133 H     10.764278    8.911759   19.653366    ( 0.0000,  0.0000,  0.0000)
 134 H     11.935748    8.890502   18.582369    ( 0.0000,  0.0000,  0.0000)
 135 H      8.541845    8.213636   19.697959    ( 0.0000,  0.0000,  0.0000)
 136 H      9.073502    9.103676   18.521071    ( 0.0000,  0.0000,  0.0000)
 137 H     12.324739    5.807009   20.043747    ( 0.0000,  0.0000,  0.0000)
 138 H     12.364222    7.524579   20.111998    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237679    2.710703   19.623815    ( 0.0000,  0.0000,  0.0000)
 140 O     11.530455    4.648093   19.567970    ( 0.0000,  0.0000,  0.0000)
 141 O      9.044503    0.177312   19.537082    ( 0.0000,  0.0000,  0.0000)
 142 O     12.629002    2.519817   20.444611    ( 0.0000,  0.0000,  0.0000)
 143 O     15.227786    6.999797   19.564671    ( 0.0000,  0.0000,  0.0000)
 144 O     11.780775    8.891086   19.582576    ( 0.0000,  0.0000,  0.0000)
 145 O      9.002672    4.694610   20.409567    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833579    6.652095   20.452911    ( 0.0000,  0.0000,  0.0000)
 147 H      6.296756    2.936742   17.230474    ( 0.0000,  0.0000,  0.0000)
 148 H     13.999524    2.934969   17.215629    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:34:02  -3.95   +inf  -544.390439    2             
iter:   2  20:34:51  -5.13  -3.49  -544.388890    2             
iter:   3  20:35:41  -5.80  -3.55  -544.388031    2             
iter:   4  20:36:30  -4.96  -3.66  -544.386228    2             
iter:   5  20:37:19  -6.26  -3.87  -544.385864    2             
iter:   6  20:38:09  -5.87  -3.97  -544.385721    2             
iter:   7  20:38:58  -6.14  -4.14  -544.385803    2             
iter:   8  20:39:47  -6.57  -4.29  -544.385605    2             
iter:   9  20:40:37  -6.93  -4.46  -544.385627    2             
iter:  10  20:41:26  -6.86  -4.49  -544.385572    2             
iter:  11  20:42:15  -7.62  -4.59  -544.385586    2             

Converged after 11 iterations.

Dipole moment: (93.702817, -17.628673, 0.962422) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.792360
Potential:     +916.260529
External:        +0.000000
XC:            -256.195199
Entropy (-ST):   -1.013319
Local:          +21.848104
--------------------------
Free energy:   -544.892246
Extrapolated:  -544.385586

Fermi level: -1.91604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03491    0.38325
  0   593     -1.98864    0.33697
  0   594     -1.90173    0.23214
  0   595     -1.87905    0.20428

  1   592     -2.04476    0.39184
  1   593     -2.03819    0.38616
  1   594     -1.99549    0.34440
  1   595     -1.86712    0.19004


No gap

Forces in eV/Ang:
  0 Cu    0.00154   -0.00717    0.03555
  1 Cu   -0.00808    0.00236    0.05532
  2 Cu    0.00027   -0.00584    0.03884
  3 Cu    0.00285    0.00278    0.03348
  4 Cu   -0.00294   -0.01734   -0.06715
  5 Cu   -0.00375    0.01724    0.05125
  6 Cu   -0.00337   -0.01231   -0.03981
  7 Cu   -0.02262   -0.01311   -0.06161
  8 Cu    0.00114   -0.00253    0.01232
  9 Cu   -0.00519    0.00911    0.00461
 10 Cu    0.00574    0.00639    0.00348
 11 Cu   -0.00877    0.00526    0.00131
 12 Cu   -0.00611    0.00175   -0.00280
 13 Cu   -0.00211    0.00639   -0.00639
 14 Cu    0.00400   -0.00237   -0.00211
 15 Cu    0.00023   -0.00796   -0.00792
 16 Cu   -0.00019    0.00465    0.05097
 17 Cu    0.00953   -0.00047    0.04136
 18 Cu    0.00626    0.00014    0.03679
 19 Cu   -0.01018   -0.00093    0.04176
 20 Cu   -0.01472   -0.04354   -0.00459
 21 Cu    0.00128    0.00793   -0.04137
 22 Cu   -0.01673    0.01835   -0.04725
 23 Cu   -0.00551    0.00214    0.00783
 24 Cu   -0.00203    0.00505    0.00608
 25 Cu    0.00159   -0.00211   -0.00594
 26 Cu    0.00193    0.00360   -0.00646
 27 Cu    0.00332   -0.00058   -0.00280
 28 Cu   -0.00414    0.00202   -0.00271
 29 Cu   -0.01468    0.00080   -0.00335
 30 Cu    0.00197   -0.00284    0.05126
 31 Cu    0.00777    0.00033    0.04718
 32 Cu    0.00148   -0.00252   -0.09427
 33 Cu    0.00810   -0.01626   -0.08838
 34 Cu    0.00200    0.00704   -0.00795
 35 Cu    0.00221   -0.00351   -0.00951
 36 Cu    0.00590   -0.00668    0.00383
 37 Cu    0.00050    0.00086    0.00456
 38 Cu   -0.00299    0.00161    0.04206
 39 Cu    0.00293    0.00864    0.05687
 40 Cu   -0.00427   -0.00189   -0.07531
 41 Cu    0.00084   -0.01241   -0.05317
 42 Cu    0.00832    0.00533   -0.02908
 43 Cu   -0.00065   -0.00140    0.00694
 44 Cu   -0.00085   -0.00546    0.00254
 45 Cu   -0.00281   -0.00236    0.00090
 46 Cu    0.00129   -0.00410    0.00242
 47 Cu    0.00290    0.00539    0.00030
 48 H    -0.06534    0.10412    0.02103
 49 H    -0.03632   -0.02132    0.05466
 50 H    -0.03259   -0.00635    0.01629
 51 H    -0.00260    0.00983   -0.01406
 52 H    -0.00588    0.00919    0.00795
 53 H    -0.02173   -0.03283   -0.00449
 54 H    -0.00693   -0.01085    0.06362
 55 H     0.01098    0.01021    0.00583
 56 H    -0.00769   -0.00021   -0.00137
 57 H    -0.00115   -0.01984    0.01860
 58 H     0.01791   -0.01879   -0.00191
 59 H     0.00096    0.01127    0.02782
 60 H    -0.03115   -0.01040   -0.00891
 61 H    -0.02325    0.01015    0.03414
 62 H    -0.03009   -0.02566    0.01156
 63 H    -0.00773    0.00271   -0.03221
 64 H    -0.01691   -0.00061    0.00391
 65 H    -0.02034    0.02430   -0.00704
 66 O    -0.07053    0.00170   -0.01247
 67 O     0.01030    0.01365    0.00391
 68 O     0.00211    0.02859    0.01634
 69 O     0.03180   -0.03945   -0.00117
 70 O     0.01773   -0.01124    0.00079
 71 O     0.05239   -0.01573   -0.01643
 72 O    -0.00491    0.06392   -0.06815
 73 O     0.02812   -0.02814   -0.01300
 74 Cu    0.00291   -0.00505    0.03730
 75 Cu   -0.00833    0.00075    0.05337
 76 Cu   -0.00197   -0.00583    0.04145
 77 Cu    0.00057    0.00242    0.03124
 78 Cu   -0.02474   -0.01630   -0.06103
 79 Cu   -0.00168    0.01786    0.04330
 80 Cu   -0.00560   -0.01951   -0.06544
 81 Cu   -0.02750   -0.00834   -0.06755
 82 Cu    0.00506   -0.00029    0.00311
 83 Cu   -0.00055    0.00164   -0.00214
 84 Cu    0.00557    0.00384   -0.00541
 85 Cu   -0.00526    0.00123    0.00918
 86 Cu   -0.00193    0.00727   -0.00838
 87 Cu   -0.00308    0.00302   -0.00110
 88 Cu    0.00240   -0.00138   -0.00404
 89 Cu    0.01248   -0.00605    0.00318
 90 Cu   -0.00085    0.00380    0.05070
 91 Cu    0.00908    0.00056    0.03970
 92 Cu    0.00481    0.00186    0.03766
 93 Cu   -0.00892   -0.00118    0.04456
 94 Cu   -0.01083   -0.03992   -0.00679
 95 Cu    0.00007    0.01514   -0.05518
 96 Cu   -0.01703    0.01831   -0.07335
 97 Cu   -0.00339    0.00176    0.00728
 98 Cu   -0.01244    0.00627   -0.00216
 99 Cu   -0.00417    0.00111    0.00082
100 Cu   -0.00844    0.00303    0.00326
101 Cu   -0.00282    0.00240   -0.00051
102 Cu    0.00161   -0.00098    0.00778
103 Cu   -0.00554   -0.00728    0.00428
104 Cu    0.00009   -0.00196    0.05172
105 Cu    0.00753    0.00078    0.04457
106 Cu    0.00945   -0.00193   -0.08878
107 Cu   -0.00081   -0.00514   -0.07400
108 Cu   -0.00435    0.00540   -0.00296
109 Cu   -0.00286   -0.00034    0.00289
110 Cu    0.00750    0.00224    0.00339
111 Cu    0.00702   -0.00057   -0.00614
112 Cu   -0.00310    0.00270    0.04458
113 Cu    0.00014    0.00609    0.05637
114 Cu   -0.00987   -0.01374   -0.06048
115 Cu    0.00055   -0.00791   -0.05853
116 Cu   -0.00118    0.00396   -0.01527
117 Cu    0.00675    0.00140   -0.00127
118 Cu    0.00201   -0.00269   -0.00797
119 Cu    0.00091    0.00010    0.00307
120 Cu    0.00139   -0.00718    0.00242
121 Cu    0.01117   -0.00027    0.00018
122 H     0.01293   -0.04147    0.00075
123 H     0.00094    0.03236    0.07690
124 H    -0.08559   -0.00820    0.01126
125 H     0.06339   -0.04503    0.02125
126 H     0.00025   -0.01495   -0.01959
127 H     0.03585   -0.04702    0.01701
128 H     0.03771    0.04614   -0.00351
129 H     0.01275   -0.02853   -0.03369
130 H     0.06194   -0.04392    0.06350
131 H    -0.00886   -0.00583    0.03175
132 H    -0.01597   -0.00131    0.00525
133 H     0.07868    0.00159    0.00174
134 H    -0.00458    0.00555    0.02299
135 H     0.08059    0.15456   -0.02734
136 H    -0.01192    0.02197    0.00055
137 H     0.00228   -0.01264   -0.02435
138 H    -0.00727    0.02127   -0.00538
139 O     0.05677   -0.12714   -0.09016
140 O     0.01620    0.03314    0.03889
141 O    -0.11490   -0.17606    0.03739
142 O     0.05297    0.01178   -0.01659
143 O    -0.00193    0.02187   -0.06291
144 O    -0.10302    0.00441   -0.02492
145 O    -0.14585    0.13828    0.04097
146 O     0.02945    0.01255   -0.00027
147 H     0.00776   -0.01096    0.00776
148 H     0.00342   -0.00875    0.00382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144721    1.479013   14.200233    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443913    3.691596   14.180687    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736794    1.479026   14.205228    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014211    3.695152   14.191203    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283676    4.447184   16.356235    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986815    2.201142   16.337103    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697593    4.446278   16.272572    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427996    2.203106   16.293295    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729935    5.928864   14.194722    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010376    8.145344   14.193080    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291933    5.906939   14.215307    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576561    8.150858   14.181446    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577637    6.659142   16.276850    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281740    8.855670   16.290494    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.001196    6.655567   16.317939    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292421    1.464626   14.186174    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579912    3.703145   14.188119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165535    4.447552   16.255942    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577892    2.202209   16.307309    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160338    5.928685   14.182691    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442078    8.147432   14.183243    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716396    8.883019   16.276552    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432403    6.669020   16.305165    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143767    8.879534   16.272261    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352611    1.862511   19.727903    ( 0.0000,  0.0000,  0.0000)
  49 H      7.637669    2.638982   18.582883    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139902    2.347890   20.085976    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096047    4.539770   19.680393    ( 0.0000,  0.0000,  0.0000)
  52 H      4.253886    4.500551   18.578559    ( 0.0000,  0.0000,  0.0000)
  53 H      0.901808    4.035142   19.671208    ( 0.0000,  0.0000,  0.0000)
  54 H      1.535353    4.929088   18.529148    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714743    1.433563   20.038309    ( 0.0000,  0.0000,  0.0000)
  56 H      4.660524    3.187140   20.033262    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438329    6.203410   19.667596    ( 0.0000,  0.0000,  0.0000)
  58 H      7.585751    6.530851   18.577794    ( 0.0000,  0.0000,  0.0000)
  59 H      6.719446    6.660086   19.995309    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063686    9.040244   19.669422    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211225    8.893183   18.584352    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801101    8.484795   19.703990    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368022    9.386565   18.548250    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865142    5.940495   20.285529    ( 0.0000,  0.0000,  0.0000)
  65 H      4.858353    7.526259   20.269890    ( 0.0000,  0.0000,  0.0000)
  66 O      7.693791    2.525736   19.592746    ( 0.0000,  0.0000,  0.0000)
  67 O      4.116194    4.443135   19.583375    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344806    0.422372   19.560221    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157007    2.313473   20.421906    ( 0.0000,  0.0000,  0.0000)
  70 O      7.712975    6.604079   19.584765    ( 0.0000,  0.0000,  0.0000)
  71 O      4.072089    8.965658   19.580967    ( 0.0000,  0.0000,  0.0000)
  72 O      1.489504    4.863113   19.542124    ( 0.0000,  0.0000,  0.0000)
  73 O      5.365608    6.739252   20.625405    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852449    1.479640   14.196293    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146203    3.694686   14.186924    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443526    1.480015   14.204543    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722604    3.694990   14.182115    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996598    4.441254   16.330776    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694563    2.195748   16.327507    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.410639    4.445473   16.253869    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.132739    2.204710   16.294752    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439080    5.931439   14.192113    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722064    8.148166   14.189079    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005996    5.907535   14.210916    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291757    8.150650   14.181734    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291648    6.652199   16.277296    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996161    8.848855   16.289577    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712359    6.655407   16.307970    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004435    1.463928   14.184350    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293118    3.699202   14.178960    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.874221    4.450314   16.287426    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290890    2.197026   16.308365    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868674    5.925924   14.192277    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149833    8.148198   14.179933    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.423472    8.882689   16.275341    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143587    6.675195   16.303632    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852125    8.883594   16.265572    ( 0.0000,  0.0000,  0.0000)
 122 H      8.191808    1.636008   19.691245    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030949    2.722635   18.639541    ( 0.0000,  0.0000,  0.0000)
 124 H     13.607939    2.538875   20.216123    ( 0.0000,  0.0000,  0.0000)
 125 H      9.960333    4.688889   20.030343    ( 0.0000,  0.0000,  0.0000)
 126 H     11.558412    4.643694   18.561422    ( 0.0000,  0.0000,  0.0000)
 127 H      8.544658    3.828581   20.100886    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309073    1.632803   20.117810    ( 0.0000,  0.0000,  0.0000)
 129 H     11.972759    3.726508   19.880620    ( 0.0000,  0.0000,  0.0000)
 130 H      8.402913    5.567846   20.002243    ( 0.0000,  0.0000,  0.0000)
 131 H     15.107702    7.055374   18.556987    ( 0.0000,  0.0000,  0.0000)
 132 H     13.819949    6.709256   20.092582    ( 0.0000,  0.0000,  0.0000)
 133 H     10.768283    8.911815   19.653502    ( 0.0000,  0.0000,  0.0000)
 134 H     11.935483    8.890979   18.585055    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542772    8.209417   19.699110    ( 0.0000,  0.0000,  0.0000)
 136 H      9.070190    9.096644   18.525252    ( 0.0000,  0.0000,  0.0000)
 137 H     12.323701    5.805606   20.041138    ( 0.0000,  0.0000,  0.0000)
 138 H     12.363667    7.526669   20.110944    ( 0.0000,  0.0000,  0.0000)
 139 O     15.238786    2.710973   19.620603    ( 0.0000,  0.0000,  0.0000)
 140 O     11.530688    4.651310   19.568419    ( 0.0000,  0.0000,  0.0000)
 141 O      9.039411    0.168138   19.539904    ( 0.0000,  0.0000,  0.0000)
 142 O     12.628084    2.522216   20.443631    ( 0.0000,  0.0000,  0.0000)
 143 O     15.227541    7.001359   19.563536    ( 0.0000,  0.0000,  0.0000)
 144 O     11.775129    8.891828   19.578073    ( 0.0000,  0.0000,  0.0000)
 145 O      8.998218    4.693028   20.414766    ( 0.0000,  0.0000,  0.0000)
 146 O     12.839051    6.652306   20.451702    ( 0.0000,  0.0000,  0.0000)
 147 H      6.302331    2.931801   17.233275    ( 0.0000,  0.0000,  0.0000)
 148 H     14.003306    2.930590   17.217480    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:43:40  -3.72   +inf  -544.403085    3             
iter:   2  20:44:30  -4.91  -3.29  -544.395156    3             
iter:   3  20:45:19  -5.09  -3.41  -544.392112    3             
iter:   4  20:46:08  -4.72  -3.43  -544.388739    3             
iter:   5  20:46:58  -5.34  -3.43  -544.385281    2             
iter:   6  20:47:47  -5.55  -3.71  -544.384545    3             
iter:   7  20:48:36  -5.88  -3.84  -544.384405    2             
iter:   8  20:49:25  -5.83  -3.98  -544.384366    3             
iter:   9  20:50:15  -6.51  -4.08  -544.384167    2             
iter:  10  20:51:04  -6.88  -4.28  -544.384059    2             
iter:  11  20:51:53  -6.35  -4.39  -544.383939    2             
iter:  12  20:52:43  -7.53  -4.36  -544.383934    2             

Converged after 12 iterations.

Dipole moment: (93.742242, -17.394359, 0.981637) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.752328
Potential:     +914.664441
External:        +0.000000
XC:            -256.657006
Entropy (-ST):   -1.013531
Local:          +21.867725
--------------------------
Free energy:   -544.890699
Extrapolated:  -544.383934

Fermi level: -1.90918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02798    0.38319
  0   593     -1.98186    0.33705
  0   594     -1.89495    0.23224
  0   595     -1.87246    0.20461

  1   592     -2.03766    0.39163
  1   593     -2.03104    0.38591
  1   594     -1.98873    0.34450
  1   595     -1.86022    0.18999


No gap

Forces in eV/Ang:
  0 Cu    0.00175   -0.00657    0.03331
  1 Cu   -0.00858    0.00201    0.05307
  2 Cu    0.00066   -0.00506    0.03614
  3 Cu    0.00308    0.00287    0.03130
  4 Cu   -0.00299   -0.01853   -0.07032
  5 Cu   -0.00288    0.01825    0.05082
  6 Cu   -0.00536   -0.01220   -0.04518
  7 Cu   -0.02504   -0.01517   -0.06388
  8 Cu   -0.00145   -0.00312    0.00509
  9 Cu   -0.00139    0.00585    0.00700
 10 Cu    0.00383    0.00336   -0.00503
 11 Cu   -0.00594    0.00261    0.00271
 12 Cu   -0.00277   -0.00115   -0.00614
 13 Cu    0.00156    0.00634   -0.00231
 14 Cu    0.00328   -0.00285    0.00176
 15 Cu   -0.00079   -0.00523    0.00019
 16 Cu   -0.00053    0.00381    0.04809
 17 Cu    0.00964    0.00002    0.03882
 18 Cu    0.00601   -0.00074    0.03410
 19 Cu   -0.01065   -0.00044    0.03956
 20 Cu   -0.01672   -0.04257   -0.00204
 21 Cu    0.00118    0.00886   -0.04294
 22 Cu   -0.01659    0.02011   -0.04907
 23 Cu   -0.00932   -0.00253    0.00468
 24 Cu    0.00452    0.00389   -0.00831
 25 Cu    0.00053    0.00551   -0.00720
 26 Cu    0.00114    0.00517   -0.00694
 27 Cu   -0.00356   -0.00698    0.00516
 28 Cu    0.00072    0.00506   -0.00230
 29 Cu   -0.00553   -0.00554   -0.00489
 30 Cu    0.00169   -0.00232    0.04896
 31 Cu    0.00807   -0.00012    0.04440
 32 Cu    0.00271   -0.00329   -0.09813
 33 Cu    0.00775   -0.01813   -0.09206
 34 Cu    0.00556    0.00836   -0.00017
 35 Cu    0.00095   -0.00369    0.00156
 36 Cu    0.00860   -0.00626    0.00439
 37 Cu    0.00556    0.00513    0.00455
 38 Cu   -0.00253    0.00072    0.03905
 39 Cu    0.00326    0.00873    0.05418
 40 Cu   -0.00404   -0.00006   -0.07588
 41 Cu    0.00181   -0.00995   -0.05450
 42 Cu    0.00879    0.00701   -0.03242
 43 Cu    0.00050    0.00008    0.00342
 44 Cu   -0.00573   -0.00476   -0.00382
 45 Cu   -0.00009   -0.00053   -0.00103
 46 Cu    0.00067   -0.00874   -0.00045
 47 Cu   -0.00086    0.00710    0.00082
 48 H     0.07839   -0.13532    0.00388
 49 H    -0.02409   -0.02602    0.14958
 50 H    -0.04736    0.01721    0.03845
 51 H     0.04760    0.00410    0.00519
 52 H     0.00468    0.00278    0.08446
 53 H     0.00058    0.00439   -0.01964
 54 H    -0.00903   -0.00597    0.01764
 55 H     0.02318    0.10324    0.05125
 56 H    -0.04509    0.05718   -0.02966
 57 H    -0.05230    0.05940   -0.00562
 58 H     0.04336   -0.01632    0.12063
 59 H     0.11956    0.00186   -0.01430
 60 H    -0.14169    0.00170    0.00965
 61 H     0.00829   -0.00388   -0.11706
 62 H     0.02605    0.05508   -0.01685
 63 H    -0.01443   -0.00608    0.03252
 64 H    -0.03371   -0.02095   -0.01479
 65 H    -0.08472    0.11049   -0.05775
 66 O     0.00654   -0.07562   -0.12720
 67 O    -0.05837    0.04449   -0.10783
 68 O    -0.03549   -0.07228   -0.01833
 69 O     0.07818   -0.26171   -0.03935
 70 O    -0.20758    0.06081   -0.08978
 71 O     0.13597    0.00878    0.12866
 72 O    -0.03460    0.00862   -0.00590
 73 O     0.15381   -0.10552    0.05843
 74 Cu    0.00272   -0.00452    0.03420
 75 Cu   -0.00883    0.00039    0.05026
 76 Cu   -0.00169   -0.00509    0.03875
 77 Cu    0.00074    0.00212    0.02874
 78 Cu   -0.02431   -0.01533   -0.06529
 79 Cu   -0.00232    0.01859    0.03792
 80 Cu   -0.00727   -0.01785   -0.06930
 81 Cu   -0.02876   -0.00862   -0.07412
 82 Cu    0.00030    0.00101    0.00605
 83 Cu    0.00050   -0.00276    0.00165
 84 Cu    0.00695    0.00137    0.00006
 85 Cu   -0.00066   -0.00317    0.00393
 86 Cu   -0.00253   -0.00320   -0.00040
 87 Cu   -0.00197   -0.00233   -0.00261
 88 Cu    0.00320   -0.00236   -0.00722
 89 Cu    0.00996   -0.00254    0.00005
 90 Cu   -0.00098    0.00310    0.04767
 91 Cu    0.00933    0.00069    0.03671
 92 Cu    0.00471    0.00120    0.03447
 93 Cu   -0.00944   -0.00077    0.04155
 94 Cu   -0.01201   -0.03982   -0.00729
 95 Cu   -0.00044    0.01546   -0.05617
 96 Cu   -0.01720    0.01895   -0.07492
 97 Cu   -0.00600    0.00202    0.00025
 98 Cu   -0.00265    0.00521   -0.00034
 99 Cu   -0.00598    0.00453   -0.00573
100 Cu   -0.00459    0.00628   -0.00086
101 Cu   -0.00020    0.00339   -0.00246
102 Cu   -0.00102    0.00290    0.01056
103 Cu   -0.00425   -0.00076    0.00323
104 Cu   -0.00036   -0.00140    0.04858
105 Cu    0.00781    0.00069    0.04137
106 Cu    0.01115   -0.00178   -0.09080
107 Cu   -0.00007   -0.00721   -0.07978
108 Cu    0.00018    0.00295    0.00310
109 Cu   -0.00199   -0.00236    0.00252
110 Cu    0.00382    0.00032    0.00166
111 Cu    0.00518   -0.00011   -0.01234
112 Cu   -0.00269    0.00184    0.04148
113 Cu    0.00049    0.00652    0.05347
114 Cu   -0.01070   -0.01299   -0.06362
115 Cu   -0.00045   -0.00885   -0.06339
116 Cu    0.00035    0.00513   -0.01836
117 Cu    0.00123    0.00304   -0.00304
118 Cu    0.00090   -0.00455   -0.00548
119 Cu    0.01218   -0.00043   -0.01441
120 Cu    0.00293   -0.01271   -0.00395
121 Cu    0.00335    0.00581   -0.01117
122 H    -0.04192    0.02925   -0.00336
123 H    -0.02117    0.00318   -0.13874
124 H     0.06140    0.03711   -0.00782
125 H    -0.01659   -0.01666    0.05669
126 H    -0.01114   -0.00076   -0.07982
127 H    -0.03913   -0.10493   -0.01074
128 H    -0.05519   -0.08522   -0.04246
129 H     0.00804    0.01809   -0.01854
130 H     0.00939    0.00310    0.01014
131 H    -0.00326   -0.00634   -0.00537
132 H     0.13064    0.01882   -0.05506
133 H    -0.21569    0.00282   -0.00123
134 H     0.00446    0.00396   -0.19763
135 H    -0.05388   -0.07115    0.01450
136 H    -0.01580    0.01484   -0.03356
137 H     0.05596    0.03716    0.00996
138 H     0.07119   -0.06992    0.03000
139 O    -0.07695    0.17101    0.16319
140 O     0.05147   -0.02359    0.11108
141 O     0.01730    0.09289    0.03022
142 O    -0.01086    0.10107    0.06307
143 O     0.08869   -0.05398   -0.00071
144 O     0.24253   -0.01516    0.24668
145 O     0.14161    0.09063    0.05078
146 O    -0.32450    0.03728   -0.00554
147 H    -0.00168   -0.00284    0.00225
148 H    -0.00542    0.00117   -0.00982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144650    1.478971   14.200162    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444369    3.690899   14.181311    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736550    1.478380   14.205052    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014500    3.694659   14.191227    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283922    4.447684   16.355464    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986454    2.200421   16.337773    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697767    4.446121   16.272901    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.427711    2.202995   16.294723    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729729    5.928253   14.194662    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010887    8.145148   14.192302    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291719    5.907488   14.214891    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576554    8.150794   14.181608    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577297    6.658578   16.277726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282382    8.855639   16.291889    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002183    6.655222   16.318103    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292587    1.464520   14.187166    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579906    3.703261   14.188792    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165819    4.447691   16.256507    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577637    2.202819   16.307780    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160386    5.928429   14.182635    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441977    8.147197   14.183173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716968    8.882593   16.276994    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432701    6.668735   16.305338    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143780    8.879639   16.272714    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354388    1.858025   19.726825    ( 0.0000,  0.0000,  0.0000)
  49 H      7.640218    2.640829   18.581017    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140024    2.349798   20.085935    ( 0.0000,  0.0000,  0.0000)
  51 H      3.095728    4.538860   19.682093    ( 0.0000,  0.0000,  0.0000)
  52 H      4.252828    4.499429   18.578527    ( 0.0000,  0.0000,  0.0000)
  53 H      0.900106    4.034570   19.671243    ( 0.0000,  0.0000,  0.0000)
  54 H      1.533491    4.927568   18.529237    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714766    1.435233   20.038583    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659390    3.188589   20.032483    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437848    6.203880   19.666433    ( 0.0000,  0.0000,  0.0000)
  58 H      7.585078    6.543060   18.578472    ( 0.0000,  0.0000,  0.0000)
  59 H      6.721000    6.663615   19.994751    ( 0.0000,  0.0000,  0.0000)
  60 H      3.062875    9.040747   19.669959    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212813    8.891802   18.582580    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802870    8.485240   19.703520    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369566    9.386018   18.549491    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867051    5.939999   20.284570    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856580    7.526069   20.269544    ( 0.0000,  0.0000,  0.0000)
  66 O      7.695580    2.528498   19.589454    ( 0.0000,  0.0000,  0.0000)
  67 O      4.114956    4.442872   19.582071    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346065    0.421350   19.560519    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157925    2.312573   20.420903    ( 0.0000,  0.0000,  0.0000)
  70 O      7.710826    6.610611   19.583986    ( 0.0000,  0.0000,  0.0000)
  71 O      4.072939    8.966834   19.581364    ( 0.0000,  0.0000,  0.0000)
  72 O      1.488928    4.861156   19.542921    ( 0.0000,  0.0000,  0.0000)
  73 O      5.366294    6.739001   20.626599    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852140    1.479639   14.196468    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146525    3.694234   14.187345    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443752    1.479396   14.205136    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.723211    3.694413   14.181812    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996521    4.441599   16.330805    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694167    2.195264   16.327402    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.410792    4.445507   16.253730    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.132020    2.204817   16.294638    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.439046    5.931182   14.191713    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.723356    8.147863   14.189421    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006132    5.907620   14.210651    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.292394    8.150665   14.181792    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.292135    6.652359   16.277838    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996683    8.849078   16.290622    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712696    6.655692   16.307856    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005094    1.463527   14.185236    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293492    3.699042   14.179198    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.873958    4.450107   16.287762    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290527    2.197526   16.309205    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868140    5.925807   14.192261    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149967    8.147853   14.180393    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.424177    8.882077   16.274830    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143447    6.674576   16.303286    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.851184    8.883691   16.265299    ( 0.0000,  0.0000,  0.0000)
 122 H      8.192886    1.640407   19.689976    ( 0.0000,  0.0000,  0.0000)
 123 H     15.031946    2.718242   18.637423    ( 0.0000,  0.0000,  0.0000)
 124 H     13.610530    2.539495   20.216100    ( 0.0000,  0.0000,  0.0000)
 125 H      9.960417    4.691355   20.025407    ( 0.0000,  0.0000,  0.0000)
 126 H     11.562180    4.642002   18.560661    ( 0.0000,  0.0000,  0.0000)
 127 H      8.542250    3.830706   20.094960    ( 0.0000,  0.0000,  0.0000)
 128 H     12.306180    1.629821   20.119169    ( 0.0000,  0.0000,  0.0000)
 129 H     11.972960    3.727177   19.883888    ( 0.0000,  0.0000,  0.0000)
 130 H      8.403403    5.570107   19.998494    ( 0.0000,  0.0000,  0.0000)
 131 H     15.108566    7.056690   18.556911    ( 0.0000,  0.0000,  0.0000)
 132 H     13.820891    6.710085   20.092944    ( 0.0000,  0.0000,  0.0000)
 133 H     10.766060    8.911784   19.653426    ( 0.0000,  0.0000,  0.0000)
 134 H     11.935630    8.890714   18.583564    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542257    8.211760   19.698471    ( 0.0000,  0.0000,  0.0000)
 136 H      9.072029    9.100549   18.522931    ( 0.0000,  0.0000,  0.0000)
 137 H     12.324277    5.806385   20.042587    ( 0.0000,  0.0000,  0.0000)
 138 H     12.363975    7.525508   20.111529    ( 0.0000,  0.0000,  0.0000)
 139 O     15.238171    2.710823   19.622386    ( 0.0000,  0.0000,  0.0000)
 140 O     11.530559    4.649524   19.568170    ( 0.0000,  0.0000,  0.0000)
 141 O      9.042238    0.173232   19.538337    ( 0.0000,  0.0000,  0.0000)
 142 O     12.628594    2.520884   20.444175    ( 0.0000,  0.0000,  0.0000)
 143 O     15.227677    7.000492   19.564166    ( 0.0000,  0.0000,  0.0000)
 144 O     11.778264    8.891416   19.580573    ( 0.0000,  0.0000,  0.0000)
 145 O      9.000691    4.693906   20.411880    ( 0.0000,  0.0000,  0.0000)
 146 O     12.836013    6.652189   20.452373    ( 0.0000,  0.0000,  0.0000)
 147 H      6.299236    2.934545   17.231720    ( 0.0000,  0.0000,  0.0000)
 148 H     14.001206    2.933022   17.216452    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:54:08  -4.29   +inf  -544.394064    3             
iter:   2  20:54:57  -5.51  -3.57  -544.391201    3             
iter:   3  20:55:46  -5.43  -3.67  -544.389502    3             
iter:   4  20:56:36  -5.49  -3.77  -544.389371    3             
iter:   5  20:57:25  -5.81  -3.74  -544.388320    1             
iter:   6  20:58:14  -6.30  -3.98  -544.388237    2             
iter:   7  20:59:04  -6.41  -4.10  -544.388195    2             
iter:   8  20:59:53  -6.60  -4.24  -544.388160    2             
iter:   9  21:00:42  -7.00  -4.39  -544.388103    2             
iter:  10  21:01:31  -7.20  -4.54  -544.388073    2             
iter:  11  21:02:21  -7.73  -4.64  -544.388085    2             

Converged after 11 iterations.

Dipole moment: (93.720130, -17.529231, 0.968487) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.193195
Potential:     +915.857977
External:        +0.000000
XC:            -256.354871
Entropy (-ST):   -1.013338
Local:          +21.808674
--------------------------
Free energy:   -544.894754
Extrapolated:  -544.388085

Fermi level: -1.91381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03261    0.38320
  0   593     -1.98646    0.33702
  0   594     -1.89952    0.23217
  0   595     -1.87687    0.20435

  1   592     -2.04238    0.39171
  1   593     -2.03587    0.38609
  1   594     -1.99331    0.34445
  1   595     -1.86488    0.19003


No gap

Forces in eV/Ang:
  0 Cu    0.00110   -0.00667    0.03576
  1 Cu   -0.00876    0.00232    0.05540
  2 Cu    0.00001   -0.00531    0.03832
  3 Cu    0.00248    0.00296    0.03332
  4 Cu   -0.00331   -0.01795   -0.06802
  5 Cu   -0.00330    0.01787    0.05114
  6 Cu   -0.00439   -0.01263   -0.04153
  7 Cu   -0.02380   -0.01380   -0.06181
  8 Cu    0.00008   -0.00258    0.01061
  9 Cu   -0.00370    0.00774    0.00672
 10 Cu    0.00512    0.00530    0.00122
 11 Cu   -0.00843    0.00382    0.00260
 12 Cu   -0.00439    0.00108   -0.00238
 13 Cu   -0.00079    0.00820   -0.00672
 14 Cu    0.00366   -0.00240   -0.00228
 15 Cu    0.00091   -0.00581   -0.00597
 16 Cu   -0.00041    0.00418    0.05062
 17 Cu    0.01003   -0.00014    0.04122
 18 Cu    0.00544   -0.00049    0.03663
 19 Cu   -0.01075   -0.00074    0.04196
 20 Cu   -0.01566   -0.04271   -0.00265
 21 Cu    0.00079    0.00824   -0.04176
 22 Cu   -0.01645    0.01902   -0.04781
 23 Cu   -0.00756    0.00081    0.00758
 24 Cu    0.00045    0.00552    0.00116
 25 Cu    0.00075    0.00187   -0.00591
 26 Cu    0.00207    0.00507   -0.00530
 27 Cu    0.00076   -0.00617   -0.00091
 28 Cu   -0.00095    0.00482   -0.00526
 29 Cu   -0.01193   -0.00430   -0.00371
 30 Cu    0.00194   -0.00249    0.05140
 31 Cu    0.00832    0.00010    0.04682
 32 Cu    0.00188   -0.00282   -0.09498
 33 Cu    0.00800   -0.01695   -0.09010
 34 Cu    0.00322    0.00720   -0.00464
 35 Cu    0.00191   -0.00416   -0.00474
 36 Cu    0.00815   -0.00474    0.00613
 37 Cu    0.00256    0.00342    0.00479
 38 Cu   -0.00309    0.00101    0.04119
 39 Cu    0.00258    0.00853    0.05658
 40 Cu   -0.00397   -0.00102   -0.07552
 41 Cu    0.00103   -0.01116   -0.05325
 42 Cu    0.00840    0.00584   -0.03039
 43 Cu   -0.00001   -0.00083    0.00666
 44 Cu   -0.00248   -0.00465    0.00123
 45 Cu   -0.00343   -0.00122    0.00262
 46 Cu   -0.00094   -0.00691    0.00339
 47 Cu    0.00032    0.00421   -0.00122
 48 H    -0.00157   -0.00795    0.00799
 49 H    -0.02560   -0.01741    0.09594
 50 H    -0.03516    0.00836    0.02571
 51 H     0.02151    0.00663   -0.00218
 52 H     0.00069    0.00550    0.04319
 53 H    -0.01254   -0.01725   -0.01170
 54 H    -0.00921   -0.01126    0.04418
 55 H     0.01673    0.05607    0.02775
 56 H    -0.02291    0.02650   -0.01342
 57 H    -0.02512    0.01428    0.00717
 58 H     0.03132   -0.00481    0.05400
 59 H     0.05753    0.00961    0.01117
 60 H    -0.08096   -0.00338   -0.00085
 61 H    -0.00760    0.00223   -0.03350
 62 H    -0.00332    0.01053    0.00001
 63 H    -0.00829   -0.00077   -0.00122
 64 H    -0.02331   -0.00919   -0.00637
 65 H    -0.05221    0.06211   -0.02920
 66 O    -0.05392   -0.03506   -0.06376
 67 O    -0.01374    0.03263   -0.04359
 68 O    -0.01654   -0.00809    0.00228
 69 O     0.05132   -0.13137   -0.01675
 70 O    -0.07339   -0.00560   -0.03336
 71 O     0.08126   -0.01163    0.03449
 72 O    -0.01654    0.04323   -0.04647
 73 O     0.07848   -0.06026    0.01289
 74 Cu    0.00319   -0.00455    0.03613
 75 Cu   -0.00852    0.00077    0.05204
 76 Cu   -0.00136   -0.00545    0.04097
 77 Cu    0.00131    0.00242    0.03020
 78 Cu   -0.02445   -0.01625   -0.06283
 79 Cu   -0.00157    0.01813    0.04152
 80 Cu   -0.00646   -0.01901   -0.06721
 81 Cu   -0.02827   -0.00824   -0.07006
 82 Cu    0.00341   -0.00046    0.00602
 83 Cu    0.00067   -0.00035    0.00137
 84 Cu    0.00615    0.00242   -0.00128
 85 Cu   -0.00407   -0.00081    0.00880
 86 Cu   -0.00237    0.00519   -0.00537
 87 Cu   -0.00418    0.00224   -0.00342
 88 Cu    0.00166   -0.00160   -0.00486
 89 Cu    0.01084   -0.00126   -0.00080
 90 Cu   -0.00107    0.00340    0.04943
 91 Cu    0.00887    0.00049    0.03874
 92 Cu    0.00522    0.00133    0.03650
 93 Cu   -0.00893   -0.00124    0.04333
 94 Cu   -0.01163   -0.03962   -0.00735
 95 Cu   -0.00017    0.01521   -0.05617
 96 Cu   -0.01694    0.01829   -0.07454
 97 Cu   -0.00490    0.00226    0.00662
 98 Cu   -0.00962    0.00666    0.00019
 99 Cu   -0.00558    0.00274   -0.00007
100 Cu   -0.00727    0.00486    0.00294
101 Cu   -0.00120    0.00398   -0.00064
102 Cu    0.00329   -0.00120    0.00850
103 Cu   -0.00373   -0.00691    0.00372
104 Cu   -0.00014   -0.00158    0.05054
105 Cu    0.00751    0.00081    0.04351
106 Cu    0.01006   -0.00157   -0.08979
107 Cu   -0.00018   -0.00618   -0.07596
108 Cu   -0.00311    0.00458    0.00040
109 Cu   -0.00247   -0.00138    0.00355
110 Cu    0.00651    0.00060    0.00331
111 Cu    0.00755   -0.00056   -0.00587
112 Cu   -0.00212    0.00217    0.04366
113 Cu    0.00080    0.00619    0.05547
114 Cu   -0.00988   -0.01307   -0.06090
115 Cu   -0.00001   -0.00788   -0.06012
116 Cu   -0.00035    0.00447   -0.01654
117 Cu    0.00547    0.00302   -0.00116
118 Cu    0.00183   -0.00265   -0.00489
119 Cu    0.00536    0.00055   -0.00102
120 Cu    0.00182   -0.01191   -0.00044
121 Cu    0.00640    0.00323   -0.00365
122 H    -0.01128   -0.00299   -0.00105
123 H    -0.00613    0.00933   -0.01953
124 H    -0.01993    0.01062    0.00166
125 H     0.03273   -0.02943    0.03449
126 H    -0.00202   -0.01281   -0.04640
127 H     0.00182   -0.06689    0.00271
128 H    -0.00571   -0.01449   -0.01792
129 H     0.01094   -0.00768   -0.02493
130 H     0.03892   -0.01856    0.03645
131 H    -0.00569   -0.00597    0.01676
132 H     0.04818    0.00949   -0.02161
133 H    -0.05087    0.00243   -0.00282
134 H    -0.00441    0.00581   -0.07482
135 H     0.02456    0.05902   -0.00945
136 H    -0.00889    0.02050   -0.01661
137 H     0.02760    0.00872   -0.00766
138 H     0.03028   -0.02170    0.01180
139 O     0.00520   -0.00431    0.01100
140 O     0.04633    0.01169    0.06267
141 O    -0.06171   -0.06987    0.02763
142 O     0.03073    0.04559    0.01373
143 O     0.03388   -0.00636   -0.03504
144 O     0.03340   -0.00615    0.08063
145 O    -0.02176    0.11965    0.04886
146 O    -0.11549    0.02139   -0.00243
147 H     0.00317   -0.00707    0.00557
148 H     0.00018   -0.00358    0.00245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144758    1.479068   14.201374    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443328    3.692692   14.180476    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737401    1.479874   14.205090    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013315    3.696145   14.190797    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283012    4.447561   16.356277    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986913    2.201876   16.335236    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697680    4.446069   16.271527    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428621    2.202591   16.292086    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728956    5.930010   14.195309    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010037    8.146196   14.193387    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291708    5.907424   14.214731    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576977    8.151371   14.180674    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578083    6.658693   16.275808    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281366    8.855657   16.288293    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999141    6.655636   16.317943    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292670    1.465459   14.184951    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580005    3.703278   14.187219    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166118    4.446988   16.255879    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578501    2.201871   16.307872    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160291    5.928991   14.183346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441835    8.147601   14.183470    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715956    8.883038   16.276417    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431839    6.668780   16.306217    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143673    8.879675   16.272749    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353014    1.860891   19.730192    ( 0.0000,  0.0000,  0.0000)
  49 H      7.627586    2.636052   18.587224    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137383    2.347419   20.087397    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096564    4.541146   19.678973    ( 0.0000,  0.0000,  0.0000)
  52 H      4.252552    4.501954   18.581461    ( 0.0000,  0.0000,  0.0000)
  53 H      0.901971    4.034488   19.670476    ( 0.0000,  0.0000,  0.0000)
  54 H      1.534353    4.927954   18.531045    ( 0.0000,  0.0000,  0.0000)
  55 H      4.715579    1.435808   20.039911    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658396    3.187133   20.033420    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436391    6.204357   19.668629    ( 0.0000,  0.0000,  0.0000)
  58 H      7.586154    6.529333   18.578507    ( 0.0000,  0.0000,  0.0000)
  59 H      6.720629    6.662439   19.994639    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059800    9.038058   19.669211    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209606    8.893070   18.581163    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799993    8.484885   19.704278    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366981    9.386260   18.547404    ( 0.0000,  0.0000,  0.0000)
  64 H      4.861539    5.937922   20.284237    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856878    7.528718   20.268323    ( 0.0000,  0.0000,  0.0000)
  66 O      7.686265    2.520465   19.593217    ( 0.0000,  0.0000,  0.0000)
  67 O      4.113309    4.446209   19.582071    ( 0.0000,  0.0000,  0.0000)
  68 O      1.343063    0.421759   19.559609    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157740    2.306454   20.422315    ( 0.0000,  0.0000,  0.0000)
  70 O      7.707815    6.608669   19.580893    ( 0.0000,  0.0000,  0.0000)
  71 O      4.076453    8.962896   19.585328    ( 0.0000,  0.0000,  0.0000)
  72 O      1.486517    4.866934   19.539661    ( 0.0000,  0.0000,  0.0000)
  73 O      5.370457    6.736270   20.625833    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852842    1.480008   14.196983    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146169    3.694839   14.186479    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443898    1.480658   14.204119    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721884    3.695477   14.182676    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996346    4.441864   16.330353    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694837    2.196208   16.326929    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411061    4.445278   16.253199    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.134497    2.204292   16.295245    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438448    5.932165   14.193038    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.720434    8.148981   14.189029    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005045    5.908128   14.211293    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290933    8.151065   14.181935    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291184    6.652131   16.277439    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996332    8.848130   16.289709    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711674    6.654696   16.309298    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003863    1.464686   14.184070    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292522    3.699573   14.179236    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875461    4.450499   16.287200    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291965    2.196831   16.308106    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869717    5.926323   14.191973    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149871    8.148431   14.179574    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.423716    8.882929   16.275745    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143837    6.674828   16.304527    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.853231    8.883750   16.265798    ( 0.0000,  0.0000,  0.0000)
 122 H      8.188272    1.634302   19.690024    ( 0.0000,  0.0000,  0.0000)
 123 H     15.029084    2.724161   18.637136    ( 0.0000,  0.0000,  0.0000)
 124 H     13.606168    2.539523   20.216399    ( 0.0000,  0.0000,  0.0000)
 125 H      9.958602    4.688084   20.036737    ( 0.0000,  0.0000,  0.0000)
 126 H     11.559350    4.645296   18.561149    ( 0.0000,  0.0000,  0.0000)
 127 H      8.544311    3.827569   20.103897    ( 0.0000,  0.0000,  0.0000)
 128 H     12.311097    1.635836   20.116156    ( 0.0000,  0.0000,  0.0000)
 129 H     11.975079    3.727105   19.877900    ( 0.0000,  0.0000,  0.0000)
 130 H      8.403371    5.571246   20.006403    ( 0.0000,  0.0000,  0.0000)
 131 H     15.105955    7.055320   18.558219    ( 0.0000,  0.0000,  0.0000)
 132 H     13.822188    6.710092   20.091198    ( 0.0000,  0.0000,  0.0000)
 133 H     10.761825    8.913372   19.653147    ( 0.0000,  0.0000,  0.0000)
 134 H     11.933889    8.891837   18.580840    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537898    8.211102   19.698674    ( 0.0000,  0.0000,  0.0000)
 136 H      9.065743    9.099799   18.524710    ( 0.0000,  0.0000,  0.0000)
 137 H     12.325585    5.804967   20.037920    ( 0.0000,  0.0000,  0.0000)
 138 H     12.365200    7.525335   20.112323    ( 0.0000,  0.0000,  0.0000)
 139 O     15.238432    2.712258   19.622465    ( 0.0000,  0.0000,  0.0000)
 140 O     11.533577    4.655531   19.568724    ( 0.0000,  0.0000,  0.0000)
 141 O      9.035754    0.169787   19.541843    ( 0.0000,  0.0000,  0.0000)
 142 O     12.628197    2.526438   20.444716    ( 0.0000,  0.0000,  0.0000)
 143 O     15.229463    7.002296   19.561402    ( 0.0000,  0.0000,  0.0000)
 144 O     11.776630    8.891730   19.582245    ( 0.0000,  0.0000,  0.0000)
 145 O      8.996425    4.696113   20.419367    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833175    6.654705   20.450334    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304353    2.930028   17.233696    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004643    2.929596   17.217733    ( 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  21:03:46  -3.75   +inf  -544.412190    3             
iter:   2  21:04:35  -4.46  -3.14  -544.403959    3             
iter:   3  21:05:24  -5.19  -3.22  -544.393812    3             
iter:   4  21:06:14  -4.92  -3.45  -544.390580    3             
iter:   5  21:07:03  -5.39  -3.64  -544.389328    2             
iter:   6  21:07:52  -5.82  -3.79  -544.388933    3             
iter:   7  21:08:42  -6.06  -3.90  -544.388660    2             
iter:   8  21:09:31  -6.06  -4.06  -544.388491    2             
iter:   9  21:10:20  -6.56  -4.26  -544.388401    2             
iter:  10  21:11:10  -6.64  -4.33  -544.388470    2             
iter:  11  21:11:59  -7.40  -4.49  -544.388471    2             

Converged after 11 iterations.

Dipole moment: (93.705459, -17.237104, 0.976228) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.292646
Potential:     +915.904435
External:        +0.000000
XC:            -256.338078
Entropy (-ST):   -1.013298
Local:          +21.844468
--------------------------
Free energy:   -544.895120
Extrapolated:  -544.388471

Fermi level: -1.91106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02979    0.38312
  0   593     -1.98402    0.33735
  0   594     -1.89681    0.23222
  0   595     -1.87441    0.20469

  1   592     -2.03946    0.39156
  1   593     -2.03286    0.38585
  1   594     -1.99063    0.34453
  1   595     -1.86192    0.18978


No gap

Forces in eV/Ang:
  0 Cu    0.00193   -0.00718    0.03448
  1 Cu   -0.00770    0.00256    0.05362
  2 Cu   -0.00004   -0.00575    0.03833
  3 Cu    0.00288    0.00307    0.03269
  4 Cu   -0.00446   -0.01787   -0.07133
  5 Cu   -0.00435    0.01840    0.05407
  6 Cu   -0.00572   -0.00972   -0.04881
  7 Cu   -0.02580   -0.01618   -0.06594
  8 Cu   -0.00440   -0.00290   -0.00615
  9 Cu   -0.00288   -0.00023    0.00297
 10 Cu   -0.00175   -0.00124   -0.00998
 11 Cu    0.00181    0.00237    0.00055
 12 Cu    0.00457   -0.00562   -0.00448
 13 Cu    0.00994    0.00829    0.00735
 14 Cu    0.00130   -0.00284    0.00334
 15 Cu   -0.00311    0.00243    0.00784
 16 Cu    0.00038    0.00435    0.04866
 17 Cu    0.01024   -0.00036    0.03949
 18 Cu    0.00654   -0.00025    0.03526
 19 Cu   -0.00976   -0.00081    0.04060
 20 Cu   -0.01769   -0.04295   -0.00278
 21 Cu    0.00055    0.01091   -0.04294
 22 Cu   -0.01625    0.02132   -0.05066
 23 Cu   -0.00465   -0.00406   -0.00316
 24 Cu    0.00616   -0.00019   -0.01440
 25 Cu    0.00138    0.00580   -0.00339
 26 Cu   -0.00041    0.00313   -0.00046
 27 Cu   -0.00746   -0.00357   -0.00294
 28 Cu    0.01117    0.00463    0.00363
 29 Cu    0.00985   -0.00933   -0.00395
 30 Cu    0.00258   -0.00290    0.04935
 31 Cu    0.00868    0.00056    0.04485
 32 Cu    0.00449   -0.00257   -0.10040
 33 Cu    0.00572   -0.01880   -0.08916
 34 Cu    0.00753    0.00765    0.00553
 35 Cu   -0.00041   -0.00074    0.00974
 36 Cu    0.00165   -0.00205    0.00346
 37 Cu    0.00732    0.00674   -0.00450
 38 Cu   -0.00309    0.00137    0.04115
 39 Cu    0.00289    0.00837    0.05612
 40 Cu   -0.00554   -0.00026   -0.07267
 41 Cu    0.00169   -0.00981   -0.05318
 42 Cu    0.00768    0.00874   -0.03187
 43 Cu   -0.00566    0.00173    0.00011
 44 Cu   -0.00831   -0.00219   -0.00684
 45 Cu    0.00218    0.00082    0.01386
 46 Cu   -0.00693   -0.01069   -0.00223
 47 Cu   -0.00748   -0.00045   -0.00105
 48 H     0.02153   -0.04741   -0.01994
 49 H    -0.03149   -0.01331    0.03965
 50 H     0.04691   -0.01728    0.00842
 51 H    -0.06110    0.01918    0.02000
 52 H     0.02538    0.01453   -0.05662
 53 H     0.02097    0.05493   -0.02237
 54 H    -0.00671    0.01404   -0.13154
 55 H    -0.03548   -0.07147   -0.01747
 56 H     0.01444   -0.05892    0.03341
 57 H    -0.00487    0.00247   -0.01549
 58 H     0.00337   -0.02078   -0.01908
 59 H     0.00113    0.00212   -0.00320
 60 H     0.11093   -0.02201    0.01661
 61 H     0.00291    0.00218    0.09638
 62 H     0.01184    0.03006   -0.01737
 63 H    -0.01756   -0.00739    0.03738
 64 H     0.07352    0.10951    0.04821
 65 H     0.06675   -0.10230    0.04693
 66 O     0.07667    0.03966   -0.00557
 67 O     0.06017   -0.03891    0.05697
 68 O     0.01803   -0.03171   -0.02402
 69 O    -0.06011    0.17094    0.01396
 70 O     0.03268   -0.00187    0.06672
 71 O    -0.19034   -0.00761   -0.14650
 72 O    -0.05201   -0.09725    0.16905
 73 O    -0.17114    0.00037   -0.11158
 74 Cu    0.00243   -0.00519    0.03538
 75 Cu   -0.00913    0.00093    0.05185
 76 Cu   -0.00169   -0.00567    0.03935
 77 Cu    0.00042    0.00273    0.02918
 78 Cu   -0.02330   -0.01374   -0.06718
 79 Cu   -0.00269    0.01942    0.03713
 80 Cu   -0.00742   -0.01598   -0.06825
 81 Cu   -0.02743   -0.00882   -0.07588
 82 Cu   -0.00043    0.00076    0.00484
 83 Cu   -0.00080   -0.00378    0.00338
 84 Cu    0.00447   -0.00259    0.00325
 85 Cu    0.00493   -0.00301   -0.00276
 86 Cu    0.00310   -0.00731    0.00759
 87 Cu    0.00601   -0.00309    0.00162
 88 Cu    0.00333   -0.00225    0.00296
 89 Cu   -0.00072    0.00212    0.00001
 90 Cu   -0.00157    0.00359    0.05012
 91 Cu    0.00903    0.00050    0.03904
 92 Cu    0.00439    0.00150    0.03620
 93 Cu   -0.00980   -0.00126    0.04351
 94 Cu   -0.01227   -0.04028   -0.00521
 95 Cu   -0.00063    0.01605   -0.05440
 96 Cu   -0.01806    0.01993   -0.07200
 97 Cu   -0.00085    0.00048   -0.00596
 98 Cu    0.00821    0.00230    0.00430
 99 Cu   -0.00260    0.00553   -0.00828
100 Cu   -0.00369    0.00608   -0.00087
101 Cu    0.00068    0.00206   -0.00368
102 Cu   -0.00128    0.00416    0.01075
103 Cu    0.00442    0.00441    0.00136
104 Cu   -0.00050   -0.00191    0.05061
105 Cu    0.00717    0.00089    0.04357
106 Cu    0.01191   -0.00140   -0.08770
107 Cu    0.00032   -0.00728   -0.08212
108 Cu    0.00529   -0.00144    0.00669
109 Cu   -0.00134   -0.00290   -0.00025
110 Cu   -0.00589   -0.00285    0.00601
111 Cu   -0.00330    0.00314   -0.00217
112 Cu   -0.00265    0.00227    0.04242
113 Cu    0.00011    0.00589    0.05451
114 Cu   -0.01064   -0.01411   -0.06656
115 Cu    0.00025   -0.01099   -0.06489
116 Cu    0.00177    0.00553   -0.02033
117 Cu   -0.00709    0.00126   -0.00179
118 Cu    0.00066   -0.00240   -0.00017
119 Cu    0.01656   -0.00406   -0.00069
120 Cu   -0.00099   -0.01009   -0.00413
121 Cu   -0.00688    0.00311   -0.00569
122 H    -0.02679   -0.01657    0.00737
123 H     0.01748   -0.00846    0.01952
124 H     0.13281    0.06348   -0.01328
125 H     0.00406    0.01269    0.04689
126 H    -0.01865    0.01343   -0.06022
127 H    -0.02474   -0.00485    0.01951
128 H    -0.07048   -0.05519   -0.02285
129 H    -0.00001    0.05459   -0.00537
130 H    -0.00044    0.00180   -0.00869
131 H    -0.00849   -0.00614   -0.10406
132 H    -0.04688    0.03209    0.01964
133 H     0.04455   -0.00333   -0.00111
134 H    -0.02928    0.00349    0.07375
135 H    -0.05040   -0.07098    0.01529
136 H    -0.01297    0.01261    0.04385
137 H     0.00393    0.03829    0.00325
138 H    -0.03551    0.06729   -0.03575
139 O    -0.03506    0.08476   -0.00112
140 O     0.02978   -0.10598    0.07434
141 O     0.05895    0.07637   -0.07488
142 O    -0.08338    0.02097    0.03517
143 O    -0.01399    0.00393    0.13069
144 O    -0.04146    0.03946   -0.08456
145 O     0.08212   -0.04561   -0.02284
146 O     0.10155   -0.12898    0.00855
147 H    -0.00702    0.00303   -0.00355
148 H    -0.00398    0.00328   -0.00778

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144703    1.479019   14.200759    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443857    3.691781   14.180900    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736969    1.479115   14.205071    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013917    3.695390   14.191015    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283474    4.447623   16.355864    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986680    2.201137   16.336525    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697724    4.446095   16.272225    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.428159    2.202796   16.293425    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729349    5.929118   14.194981    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010469    8.145663   14.192836    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291713    5.907457   14.214812    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576762    8.151078   14.181148    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577684    6.658634   16.276782    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281882    8.855648   16.290119    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000686    6.655426   16.318024    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292628    1.464982   14.186076    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579955    3.703269   14.188018    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165966    4.447345   16.256198    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578062    2.202353   16.307825    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160339    5.928705   14.182985    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441907    8.147396   14.183319    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716470    8.882812   16.276710    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432277    6.668757   16.305771    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143727    8.879657   16.272731    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353712    1.859435   19.728482    ( 0.0000,  0.0000,  0.0000)
  49 H      7.634001    2.638478   18.584072    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138724    2.348627   20.086654    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096139    4.539985   19.680557    ( 0.0000,  0.0000,  0.0000)
  52 H      4.252692    4.500672   18.579971    ( 0.0000,  0.0000,  0.0000)
  53 H      0.901024    4.034530   19.670865    ( 0.0000,  0.0000,  0.0000)
  54 H      1.533915    4.927758   18.530127    ( 0.0000,  0.0000,  0.0000)
  55 H      4.715167    1.435516   20.039237    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658901    3.187872   20.032944    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437131    6.204115   19.667514    ( 0.0000,  0.0000,  0.0000)
  58 H      7.585608    6.536304   18.578489    ( 0.0000,  0.0000,  0.0000)
  59 H      6.720817    6.663036   19.994696    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061362    9.039424   19.669591    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211235    8.892426   18.581883    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801454    8.485066   19.703893    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368294    9.386137   18.548464    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864338    5.938977   20.284406    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856727    7.527373   20.268943    ( 0.0000,  0.0000,  0.0000)
  66 O      7.690996    2.524545   19.591306    ( 0.0000,  0.0000,  0.0000)
  67 O      4.114145    4.444514   19.582071    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344588    0.421552   19.560071    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157834    2.309562   20.421598    ( 0.0000,  0.0000,  0.0000)
  70 O      7.709344    6.609655   19.582464    ( 0.0000,  0.0000,  0.0000)
  71 O      4.074668    8.964896   19.583315    ( 0.0000,  0.0000,  0.0000)
  72 O      1.487741    4.863999   19.541317    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368343    6.737657   20.626222    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.852486    1.479821   14.196721    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146349    3.694532   14.186919    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.443824    1.480017   14.204636    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722558    3.694937   14.182238    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996435    4.441729   16.330583    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.694497    2.195728   16.327169    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.410924    4.445394   16.253469    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.133239    2.204558   16.294937    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438752    5.931666   14.192365    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721918    8.148413   14.189228    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.005597    5.907870   14.210967    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291675    8.150862   14.181863    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291667    6.652247   16.277642    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996510    8.848611   16.290173    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712193    6.655202   16.308565    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004488    1.464097   14.184662    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.293015    3.699303   14.179217    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.874698    4.450300   16.287485    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.291235    2.197184   16.308664    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868916    5.926061   14.192120    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149920    8.148137   14.179990    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.423950    8.882497   16.275280    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.143639    6.674700   16.303897    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.852192    8.883720   16.265544    ( 0.0000,  0.0000,  0.0000)
 122 H      8.190615    1.637402   19.690000    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030538    2.721155   18.637282    ( 0.0000,  0.0000,  0.0000)
 124 H     13.608383    2.539509   20.216247    ( 0.0000,  0.0000,  0.0000)
 125 H      9.959524    4.689745   20.030983    ( 0.0000,  0.0000,  0.0000)
 126 H     11.560787    4.643623   18.560901    ( 0.0000,  0.0000,  0.0000)
 127 H      8.543265    3.829162   20.099358    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308600    1.632781   20.117686    ( 0.0000,  0.0000,  0.0000)
 129 H     11.974003    3.727141   19.880941    ( 0.0000,  0.0000,  0.0000)
 130 H      8.403387    5.570668   20.002386    ( 0.0000,  0.0000,  0.0000)
 131 H     15.107281    7.056016   18.557555    ( 0.0000,  0.0000,  0.0000)
 132 H     13.821529    6.710089   20.092085    ( 0.0000,  0.0000,  0.0000)
 133 H     10.763975    8.912566   19.653289    ( 0.0000,  0.0000,  0.0000)
 134 H     11.934773    8.891267   18.582223    ( 0.0000,  0.0000,  0.0000)
 135 H      8.540112    8.211436   19.698571    ( 0.0000,  0.0000,  0.0000)
 136 H      9.068935    9.100180   18.523806    ( 0.0000,  0.0000,  0.0000)
 137 H     12.324921    5.805687   20.040290    ( 0.0000,  0.0000,  0.0000)
 138 H     12.364578    7.525423   20.111920    ( 0.0000,  0.0000,  0.0000)
 139 O     15.238299    2.711529   19.622425    ( 0.0000,  0.0000,  0.0000)
 140 O     11.532044    4.652481   19.568442    ( 0.0000,  0.0000,  0.0000)
 141 O      9.039047    0.171537   19.540063    ( 0.0000,  0.0000,  0.0000)
 142 O     12.628398    2.523617   20.444442    ( 0.0000,  0.0000,  0.0000)
 143 O     15.228556    7.001380   19.562806    ( 0.0000,  0.0000,  0.0000)
 144 O     11.777460    8.891571   19.581396    ( 0.0000,  0.0000,  0.0000)
 145 O      8.998591    4.694992   20.415565    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834616    6.653427   20.451370    ( 0.0000,  0.0000,  0.0000)
 147 H      6.301754    2.932322   17.232692    ( 0.0000,  0.0000,  0.0000)
 148 H     14.002898    2.931336   17.217082    ( 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  21:13:24  -4.36   +inf  -544.399568    3             
iter:   2  21:14:14  -4.89  -3.38  -544.395755    3             
iter:   3  21:15:03  -5.70  -3.45  -544.392300    2             
iter:   4  21:15:52  -5.71  -3.77  -544.391473    3             
iter:   5  21:16:41  -6.00  -3.93  -544.391048    2             
iter:   6  21:17:31  -6.46  -4.08  -544.390919    2             
iter:   7  21:18:20  -6.89  -4.19  -544.390889    2             
iter:   8  21:19:09  -6.53  -4.30  -544.390949    2             
iter:   9  21:19:58  -7.43  -4.60  -544.390926    2             

Converged after 9 iterations.

Dipole moment: (93.713734, -17.385713, 0.971153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.250198
Potential:     +915.880323
External:        +0.000000
XC:            -256.351726
Entropy (-ST):   -1.013252
Local:          +21.837300
--------------------------
Free energy:   -544.897552
Extrapolated:  -544.390926

Fermi level: -1.91250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03121    0.38311
  0   593     -1.98533    0.33722
  0   594     -1.89814    0.23208
  0   595     -1.87565    0.20445

  1   592     -2.04097    0.39162
  1   593     -2.03447    0.38600
  1   594     -1.99204    0.34450
  1   595     -1.86342    0.18985


No gap

Forces in eV/Ang:
  0 Cu    0.00192   -0.00726    0.03527
  1 Cu   -0.00758    0.00201    0.05489
  2 Cu    0.00003   -0.00581    0.03942
  3 Cu    0.00282    0.00241    0.03331
  4 Cu   -0.00286   -0.01731   -0.06856
  5 Cu   -0.00430    0.01755    0.05240
  6 Cu   -0.00452   -0.01115   -0.04337
  7 Cu   -0.02341   -0.01441   -0.06321
  8 Cu   -0.00214   -0.00247    0.00490
  9 Cu   -0.00263    0.00464    0.00613
 10 Cu    0.00298    0.00344   -0.00104
 11 Cu   -0.00512    0.00329    0.00129
 12 Cu    0.00028   -0.00016   -0.00257
 13 Cu    0.00101    0.00148    0.00001
 14 Cu    0.00303   -0.00181    0.00322
 15 Cu    0.00014   -0.00844    0.00102
 16 Cu    0.00040    0.00448    0.05028
 17 Cu    0.00957   -0.00029    0.04082
 18 Cu    0.00653    0.00003    0.03619
 19 Cu   -0.00980   -0.00035    0.04133
 20 Cu   -0.01582   -0.04280   -0.00269
 21 Cu    0.00136    0.00907   -0.04154
 22 Cu   -0.01609    0.01974   -0.04825
 23 Cu   -0.00697   -0.00146    0.00400
 24 Cu    0.00234    0.00366   -0.00387
 25 Cu    0.00036    0.00357   -0.00607
 26 Cu    0.00096    0.00426   -0.00482
 27 Cu   -0.00188   -0.00535    0.00667
 28 Cu   -0.00069    0.00597    0.00341
 29 Cu   -0.00619   -0.00185   -0.00312
 30 Cu    0.00213   -0.00298    0.05049
 31 Cu    0.00789    0.00027    0.04660
 32 Cu    0.00238   -0.00239   -0.09683
 33 Cu    0.00610   -0.01729   -0.08870
 34 Cu    0.00390    0.00805   -0.00144
 35 Cu    0.00081   -0.00233   -0.00087
 36 Cu    0.00633   -0.00689    0.00667
 37 Cu    0.00607    0.00280    0.00921
 38 Cu   -0.00314    0.00145    0.04223
 39 Cu    0.00298    0.00913    0.05710
 40 Cu   -0.00557   -0.00080   -0.07383
 41 Cu    0.00108   -0.01099   -0.05264
 42 Cu    0.00768    0.00768   -0.02973
 43 Cu   -0.00228    0.00024    0.00222
 44 Cu   -0.00488   -0.00384   -0.00034
 45 Cu   -0.00253   -0.00051    0.00337
 46 Cu    0.00190   -0.00240    0.00399
 47 Cu    0.00195    0.00619    0.00421
 48 H     0.00928   -0.02792   -0.00868
 49 H    -0.02059   -0.01461    0.06497
 50 H     0.00960   -0.00684    0.01362
 51 H    -0.01873    0.01141    0.00670
 52 H     0.01087    0.00766   -0.00720
 53 H     0.00187    0.01785   -0.01678
 54 H    -0.00715    0.00242   -0.04111
 55 H    -0.00553   -0.00944    0.00324
 56 H    -0.00250   -0.01621    0.00862
 57 H    -0.01318    0.00769   -0.00857
 58 H     0.01608   -0.00405    0.01756
 59 H     0.02425    0.00520    0.00538
 60 H     0.01878   -0.00854    0.01118
 61 H     0.00465    0.00325    0.03225
 62 H     0.00473    0.02115   -0.01029
 63 H    -0.01413   -0.00484    0.01828
 64 H     0.03112    0.04781    0.02070
 65 H     0.01001   -0.01648    0.01034
 66 O    -0.02271   -0.01674   -0.04560
 67 O     0.01375    0.01013   -0.01096
 68 O    -0.01138   -0.01848   -0.00790
 69 O     0.00612   -0.00283   -0.00669
 70 O    -0.02931   -0.01327    0.01481
 71 O    -0.03587   -0.00853   -0.04238
 72 O    -0.02976   -0.01939    0.04531
 73 O    -0.02448   -0.02632   -0.03813
 74 Cu    0.00287   -0.00506    0.03709
 75 Cu   -0.00826    0.00047    0.05376
 76 Cu   -0.00247   -0.00590    0.04059
 77 Cu    0.00009    0.00250    0.03056
 78 Cu   -0.02351   -0.01522   -0.06302
 79 Cu   -0.00177    0.01845    0.04071
 80 Cu   -0.00721   -0.01824   -0.06593
 81 Cu   -0.02699   -0.00852   -0.07121
 82 Cu    0.00163    0.00075    0.00490
 83 Cu    0.00107   -0.00094    0.00223
 84 Cu    0.00634    0.00161    0.00060
 85 Cu   -0.00074   -0.00175    0.00355
 86 Cu   -0.00309   -0.00206   -0.00011
 87 Cu   -0.00401   -0.00370    0.00288
 88 Cu    0.00077   -0.00246    0.00174
 89 Cu    0.01000   -0.00136    0.00455
 90 Cu   -0.00077    0.00367    0.05128
 91 Cu    0.00913    0.00100    0.04040
 92 Cu    0.00442    0.00171    0.03742
 93 Cu   -0.00890   -0.00084    0.04490
 94 Cu   -0.01153   -0.03920   -0.00566
 95 Cu   -0.00000    0.01569   -0.05387
 96 Cu   -0.01741    0.01955   -0.07209
 97 Cu   -0.00401    0.00051    0.00114
 98 Cu   -0.00191    0.00514    0.00016
 99 Cu   -0.00483    0.00356   -0.00508
100 Cu   -0.00550    0.00592   -0.00042
101 Cu   -0.00080    0.00582    0.00289
102 Cu   -0.00103    0.00459    0.01425
103 Cu   -0.00620   -0.00088    0.00798
104 Cu    0.00025   -0.00192    0.05249
105 Cu    0.00745    0.00038    0.04522
106 Cu    0.00967   -0.00200   -0.08818
107 Cu   -0.00089   -0.00585   -0.07742
108 Cu    0.00014    0.00277    0.00163
109 Cu   -0.00217   -0.00199    0.00079
110 Cu    0.00495   -0.00124    0.00438
111 Cu    0.00378   -0.00236   -0.00408
112 Cu   -0.00344    0.00246    0.04391
113 Cu   -0.00028    0.00622    0.05605
114 Cu   -0.01070   -0.01409   -0.06276
115 Cu    0.00020   -0.00903   -0.06086
116 Cu   -0.00037    0.00502   -0.01653
117 Cu    0.00088    0.00198   -0.00309
118 Cu    0.00122   -0.00331   -0.00322
119 Cu    0.00845    0.00038    0.00049
120 Cu    0.00373   -0.00966    0.00353
121 Cu    0.00543    0.00444    0.00255
122 H    -0.01953   -0.01042    0.00187
123 H     0.00732   -0.00322    0.00067
124 H     0.05679    0.03775   -0.00579
125 H     0.01987   -0.00437    0.03514
126 H    -0.00871   -0.00037   -0.05350
127 H    -0.01304   -0.03148    0.00874
128 H    -0.04017   -0.03890   -0.01733
129 H     0.00565    0.02299   -0.01204
130 H     0.01963   -0.00936    0.01092
131 H    -0.00276   -0.00684   -0.04295
132 H     0.00032    0.02170   -0.00014
133 H     0.00331   -0.00261    0.00130
134 H    -0.01147    0.00342    0.00101
135 H    -0.00956   -0.00266    0.00225
136 H    -0.00966    0.01588    0.01213
137 H     0.01168    0.02385   -0.00077
138 H    -0.00337    0.02185   -0.01337
139 O    -0.01612    0.04043    0.01403
140 O     0.04710   -0.03489    0.06516
141 O    -0.02515    0.00212   -0.02078
142 O    -0.01432    0.02889    0.01304
143 O     0.01422   -0.00449    0.03685
144 O     0.00876    0.01333    0.01245
145 O     0.03574    0.04221    0.04035
146 O    -0.02121   -0.04261   -0.00159
147 H    -0.00139   -0.00328    0.00483
148 H    -0.00307   -0.00001   -0.00240

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145020    1.478867   14.202324    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443672    3.692858   14.181390    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737802    1.479837   14.205251    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013140    3.696292   14.191227    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283280    4.447986   16.357230    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987524    2.201271   16.335585    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698425    4.445548   16.272648    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429413    2.201481   16.293247    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728460    5.929989   14.196485    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010389    8.146246   14.193781    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291347    5.907880   14.214914    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577285    8.151486   14.180851    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577929    6.657727   16.276949    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281532    8.855878   16.290071    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998570    6.655301   16.319836    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293249    1.465702   14.185317    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579988    3.703164   14.188017    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167135    4.445854   16.257059    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579081    2.201918   16.309671    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160383    5.928995   14.183951    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441676    8.147407   14.184087    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716065    8.882719   16.277730    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432059    6.668314   16.307923    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144236    8.879709   16.274166    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350984    1.862002   19.728853    ( 0.0000,  0.0000,  0.0000)
  49 H      7.624177    2.629147   18.589213    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139526    2.344915   20.088955    ( 0.0000,  0.0000,  0.0000)
  51 H      3.097036    4.541510   19.678160    ( 0.0000,  0.0000,  0.0000)
  52 H      4.257390    4.502640   18.581012    ( 0.0000,  0.0000,  0.0000)
  53 H      0.902137    4.036517   19.668903    ( 0.0000,  0.0000,  0.0000)
  54 H      1.534797    4.929551   18.528813    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714377    1.434074   20.040479    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659725    3.185324   20.035020    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435055    6.202987   19.668404    ( 0.0000,  0.0000,  0.0000)
  58 H      7.583626    6.523998   18.577872    ( 0.0000,  0.0000,  0.0000)
  59 H      6.723802    6.660502   19.994452    ( 0.0000,  0.0000,  0.0000)
  60 H      3.061093    9.038455   19.670704    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210081    8.895467   18.582963    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798628    8.485871   19.703658    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363180    9.385885   18.548810    ( 0.0000,  0.0000,  0.0000)
  64 H      4.862520    5.941229   20.286403    ( 0.0000,  0.0000,  0.0000)
  65 H      4.859577    7.527485   20.269434    ( 0.0000,  0.0000,  0.0000)
  66 O      7.686686    2.517715   19.592786    ( 0.0000,  0.0000,  0.0000)
  67 O      4.114782    4.445824   19.581531    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341641    0.421617   19.558975    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158600    2.307388   20.422362    ( 0.0000,  0.0000,  0.0000)
  70 O      7.708355    6.605364   19.580746    ( 0.0000,  0.0000,  0.0000)
  71 O      4.073324    8.964565   19.582668    ( 0.0000,  0.0000,  0.0000)
  72 O      1.486754    4.866879   19.541511    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369692    6.737327   20.625718    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853056    1.480076   14.198059    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146146    3.694503   14.187273    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444202    1.480632   14.204472    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721744    3.695348   14.182803    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996204    4.441561   16.330059    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695137    2.195278   16.326861    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411282    4.444799   16.253533    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.135496    2.204031   16.296926    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437817    5.932241   14.193703    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.720425    8.149308   14.189464    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004474    5.908638   14.211267    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291082    8.151407   14.182310    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291328    6.652115   16.278548    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996750    8.848162   16.291154    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711081    6.654573   16.310949    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004358    1.464745   14.184639    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292546    3.699395   14.179675    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875959    4.449838   16.288428    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292670    2.196200   16.308925    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869741    5.926115   14.192376    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149722    8.148058   14.180085    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.424761    8.882596   16.276630    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144217    6.673704   16.306103    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.853533    8.884100   16.267550    ( 0.0000,  0.0000,  0.0000)
 122 H      8.186726    1.630091   19.690877    ( 0.0000,  0.0000,  0.0000)
 123 H     15.029985    2.726231   18.636757    ( 0.0000,  0.0000,  0.0000)
 124 H     13.609768    2.542771   20.215228    ( 0.0000,  0.0000,  0.0000)
 125 H      9.972694    4.683397   20.036326    ( 0.0000,  0.0000,  0.0000)
 126 H     11.560658    4.638626   18.556821    ( 0.0000,  0.0000,  0.0000)
 127 H      8.551912    3.823976   20.105526    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309152    1.631952   20.114274    ( 0.0000,  0.0000,  0.0000)
 129 H     11.977939    3.721579   19.877328    ( 0.0000,  0.0000,  0.0000)
 130 H      8.416343    5.561062   20.009156    ( 0.0000,  0.0000,  0.0000)
 131 H     15.104933    7.052055   18.555524    ( 0.0000,  0.0000,  0.0000)
 132 H     13.821631    6.710928   20.089930    ( 0.0000,  0.0000,  0.0000)
 133 H     10.762485    8.913473   19.653704    ( 0.0000,  0.0000,  0.0000)
 134 H     11.931797    8.892069   18.581648    ( 0.0000,  0.0000,  0.0000)
 135 H      8.537142    8.207493   19.699743    ( 0.0000,  0.0000,  0.0000)
 136 H      9.064822    9.098095   18.525498    ( 0.0000,  0.0000,  0.0000)
 137 H     12.327013    5.806008   20.035549    ( 0.0000,  0.0000,  0.0000)
 138 H     12.363943    7.526278   20.109365    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237483    2.716193   19.622316    ( 0.0000,  0.0000,  0.0000)
 140 O     11.534044    4.646733   19.567481    ( 0.0000,  0.0000,  0.0000)
 141 O      9.033562    0.167093   19.541835    ( 0.0000,  0.0000,  0.0000)
 142 O     12.628713    2.522763   20.443071    ( 0.0000,  0.0000,  0.0000)
 143 O     15.228042    6.999792   19.563229    ( 0.0000,  0.0000,  0.0000)
 144 O     11.776260    8.892959   19.581706    ( 0.0000,  0.0000,  0.0000)
 145 O      9.007832    4.691169   20.422393    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833188    6.652138   20.448121    ( 0.0000,  0.0000,  0.0000)
 147 H      6.303360    2.930971   17.234701    ( 0.0000,  0.0000,  0.0000)
 148 H     14.003372    2.930582   17.217532    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:21:23  -3.91   +inf  -544.404440    3             
iter:   2  21:22:13  -4.92  -3.31  -544.396776    3             
iter:   3  21:23:02  -5.37  -3.45  -544.395457    3             
iter:   4  21:23:51  -5.43  -3.56  -544.393976    3             
iter:   5  21:24:41  -5.35  -3.75  -544.393032    2             
iter:   6  21:25:30  -5.95  -3.92  -544.392931    3             
iter:   7  21:26:19  -5.74  -4.07  -544.393072    3             
iter:   8  21:27:08  -6.86  -4.21  -544.392941    2             
iter:   9  21:27:58  -6.15  -4.29  -544.392790    2             
iter:  10  21:28:47  -7.58  -4.54  -544.392798    2             

Converged after 10 iterations.

Dipole moment: (93.699976, -17.476260, 0.975268) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.187344
Potential:     +915.796190
External:        +0.000000
XC:            -256.327131
Entropy (-ST):   -1.013298
Local:          +21.832137
--------------------------
Free energy:   -544.899447
Extrapolated:  -544.392798

Fermi level: -1.91104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02995    0.38329
  0   593     -1.98405    0.33741
  0   594     -1.89649    0.23185
  0   595     -1.87444    0.20476

  1   592     -2.03957    0.39168
  1   593     -2.03294    0.38595
  1   594     -1.99021    0.34410
  1   595     -1.86179    0.18965


No gap

Forces in eV/Ang:
  0 Cu    0.00156   -0.00718    0.03455
  1 Cu   -0.00756    0.00216    0.05446
  2 Cu   -0.00068   -0.00564    0.03791
  3 Cu    0.00218    0.00246    0.03238
  4 Cu   -0.00440   -0.01695   -0.06759
  5 Cu   -0.00456    0.01849    0.05678
  6 Cu   -0.00531   -0.00946   -0.04454
  7 Cu   -0.02416   -0.01544   -0.06334
  8 Cu   -0.00252   -0.00036   -0.00789
  9 Cu   -0.00456   -0.00119    0.00211
 10 Cu   -0.00222   -0.00111   -0.00540
 11 Cu    0.00275    0.00322    0.00086
 12 Cu    0.00289   -0.00811   -0.00516
 13 Cu    0.00767    0.00424    0.01187
 14 Cu    0.00081   -0.00243    0.00714
 15 Cu   -0.00020    0.00107    0.00928
 16 Cu    0.00038    0.00408    0.04998
 17 Cu    0.01012   -0.00001    0.04062
 18 Cu    0.00626   -0.00027    0.03579
 19 Cu   -0.00997   -0.00028    0.04119
 20 Cu   -0.01689   -0.04235   -0.00079
 21 Cu   -0.00032    0.01051   -0.03824
 22 Cu   -0.01593    0.02032   -0.04605
 23 Cu   -0.00220   -0.00349   -0.00339
 24 Cu    0.00444   -0.00018   -0.00801
 25 Cu    0.00226    0.00358   -0.00070
 26 Cu    0.00006    0.00235    0.00560
 27 Cu   -0.00756    0.00449   -0.00329
 28 Cu    0.00639    0.00220    0.00453
 29 Cu    0.00931   -0.00137   -0.00578
 30 Cu    0.00244   -0.00273    0.05045
 31 Cu    0.00827    0.00033    0.04662
 32 Cu    0.00514   -0.00172   -0.09690
 33 Cu    0.00627   -0.01827   -0.08414
 34 Cu    0.00598    0.00640    0.00607
 35 Cu   -0.00027    0.00094    0.00756
 36 Cu   -0.00082    0.00159    0.00788
 37 Cu    0.00293    0.00467   -0.00589
 38 Cu   -0.00374    0.00132    0.04101
 39 Cu    0.00229    0.00898    0.05624
 40 Cu   -0.00579   -0.00091   -0.07021
 41 Cu    0.00156   -0.01088   -0.04845
 42 Cu    0.00783    0.00841   -0.02699
 43 Cu   -0.00879   -0.00034    0.00284
 44 Cu   -0.00550   -0.00280   -0.00284
 45 Cu    0.00355   -0.00092    0.00609
 46 Cu   -0.00384   -0.00494    0.00073
 47 Cu   -0.00200   -0.00340   -0.00264
 48 H    -0.00555    0.00087   -0.01277
 49 H    -0.02899    0.00485   -0.05018
 50 H     0.02930   -0.00164    0.00734
 51 H    -0.02227    0.01367    0.00305
 52 H     0.01047    0.01146   -0.03191
 53 H    -0.00983    0.00445   -0.00540
 54 H    -0.00788    0.00836    0.00687
 55 H    -0.00887   -0.01300    0.00286
 56 H     0.00454   -0.01640    0.00586
 57 H     0.01760   -0.02734   -0.00167
 58 H     0.01244   -0.01248    0.02355
 59 H    -0.00342   -0.00316    0.00288
 60 H    -0.00955   -0.00950    0.00223
 61 H     0.00288   -0.00358   -0.03157
 62 H    -0.00625    0.00370   -0.00519
 63 H    -0.01012    0.00169   -0.03179
 64 H     0.01252    0.00960    0.00652
 65 H     0.00200   -0.00397    0.00402
 66 O     0.09354    0.03750    0.10975
 67 O     0.01529   -0.02651    0.03948
 68 O     0.00964   -0.00425    0.05155
 69 O    -0.05336    0.01824    0.00848
 70 O     0.07313   -0.02181    0.01744
 71 O    -0.01928   -0.00335    0.03009
 72 O     0.00621   -0.02724   -0.01639
 73 O    -0.02705    0.00297   -0.00356
 74 Cu    0.00324   -0.00498    0.03629
 75 Cu   -0.00826    0.00034    0.05235
 76 Cu   -0.00177   -0.00574    0.04085
 77 Cu    0.00070    0.00234    0.03038
 78 Cu   -0.02385   -0.01391   -0.06358
 79 Cu   -0.00291    0.01923    0.04184
 80 Cu   -0.00757   -0.01663   -0.06563
 81 Cu   -0.02687   -0.00836   -0.07330
 82 Cu    0.00093   -0.00033    0.00368
 83 Cu   -0.00050   -0.00227    0.00137
 84 Cu    0.00116   -0.00312    0.00266
 85 Cu    0.00447    0.00014   -0.00282
 86 Cu    0.00399   -0.00537    0.00439
 87 Cu    0.00454   -0.00035    0.00496
 88 Cu    0.00366   -0.00126    0.00502
 89 Cu   -0.00299   -0.00090   -0.00133
 90 Cu   -0.00100    0.00336    0.04988
 91 Cu    0.00894    0.00110    0.03871
 92 Cu    0.00496    0.00136    0.03696
 93 Cu   -0.00894   -0.00058    0.04379
 94 Cu   -0.01241   -0.03913   -0.00348
 95 Cu   -0.00180    0.01604   -0.05081
 96 Cu   -0.01760    0.01977   -0.06815
 97 Cu    0.00267   -0.00012   -0.00594
 98 Cu    0.00734   -0.00108    0.00503
 99 Cu   -0.00034    0.00370   -0.00283
100 Cu   -0.00488    0.00165    0.00139
101 Cu    0.00103    0.00171    0.00016
102 Cu   -0.00137    0.00142    0.01046
103 Cu    0.00555    0.00331   -0.00269
104 Cu    0.00000   -0.00160    0.05052
105 Cu    0.00696    0.00028    0.04344
106 Cu    0.01140   -0.00080   -0.08608
107 Cu   -0.00017   -0.00729   -0.07651
108 Cu    0.00287   -0.00124    0.00380
109 Cu    0.00007    0.00137    0.00036
110 Cu   -0.00626   -0.00339    0.00352
111 Cu   -0.00590    0.00626    0.00171
112 Cu   -0.00292    0.00221    0.04382
113 Cu    0.00028    0.00645    0.05587
114 Cu   -0.01018   -0.01445   -0.06328
115 Cu    0.00007   -0.01069   -0.06054
116 Cu    0.00135    0.00487   -0.01532
117 Cu   -0.00724    0.00158    0.00042
118 Cu    0.00089   -0.00072    0.00381
119 Cu    0.00644   -0.00433   -0.00481
120 Cu   -0.00181   -0.00204   -0.00591
121 Cu   -0.00410    0.00020   -0.00879
122 H    -0.02649   -0.00840    0.00670
123 H     0.00867    0.00141    0.00933
124 H     0.02304    0.02106   -0.00091
125 H    -0.03157   -0.00062    0.05373
126 H    -0.02167   -0.00113    0.04373
127 H    -0.00056    0.01526    0.02058
128 H    -0.01864   -0.02174   -0.01462
129 H     0.01299   -0.00197    0.00487
130 H     0.00336   -0.00638    0.00395
131 H     0.00800   -0.00975    0.03535
132 H    -0.00629    0.01361    0.00648
133 H     0.00955   -0.00546    0.00630
134 H    -0.01311    0.00480    0.01161
135 H    -0.05124   -0.07452    0.00112
136 H    -0.01739    0.00314    0.02189
137 H    -0.00361    0.00190   -0.00681
138 H    -0.00224   -0.00676   -0.00387
139 O     0.00275    0.00038    0.00188
140 O     0.02054   -0.00372   -0.05803
141 O     0.06904    0.07930   -0.03365
142 O     0.00627    0.01588    0.02679
143 O    -0.04139    0.06165   -0.05588
144 O    -0.01420    0.00462   -0.01350
145 O     0.05746   -0.04759   -0.08208
146 O     0.01847    0.02636    0.01765
147 H    -0.00496    0.00093   -0.00437
148 H    -0.00011   -0.00009   -0.00803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144946    1.478513   14.201961    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442446    3.693917   14.181484    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738336    1.481206   14.204778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012328    3.697677   14.191025    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283573    4.446415   16.356883    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989010    2.202776   16.335598    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698769    4.444626   16.273633    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430457    2.200680   16.292730    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727847    5.930136   14.196845    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010573    8.147028   14.193873    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292094    5.907740   14.214596    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578004    8.152256   14.181002    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577495    6.657887   16.275267    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281548    8.857264   16.289030    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.997726    6.654628   16.318695    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294310    1.467538   14.184312    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580326    3.702803   14.187427    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167787    4.444347   16.258680    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580845    2.201690   16.309725    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159426    5.928948   14.185119    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440835    8.147091   14.184191    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715305    8.883266   16.278317    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431600    6.667005   16.308970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144672    8.879544   16.274131    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347412    1.864974   19.727138    ( 0.0000,  0.0000,  0.0000)
  49 H      7.612508    2.621471   18.595754    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140595    2.341726   20.093315    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096079    4.545004   19.676174    ( 0.0000,  0.0000,  0.0000)
  52 H      4.262083    4.506653   18.580421    ( 0.0000,  0.0000,  0.0000)
  53 H      0.901635    4.038800   19.666363    ( 0.0000,  0.0000,  0.0000)
  54 H      1.533359    4.932614   18.528079    ( 0.0000,  0.0000,  0.0000)
  55 H      4.712666    1.431866   20.042323    ( 0.0000,  0.0000,  0.0000)
  56 H      4.660123    3.181442   20.037172    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432943    6.201720   19.669141    ( 0.0000,  0.0000,  0.0000)
  58 H      7.587362    6.508219   18.581745    ( 0.0000,  0.0000,  0.0000)
  59 H      6.730788    6.655512   19.995669    ( 0.0000,  0.0000,  0.0000)
  60 H      3.057077    9.036606   19.671699    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208167    8.898505   18.582243    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793688    8.486856   19.703355    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355810    9.385777   18.547518    ( 0.0000,  0.0000,  0.0000)
  64 H      4.859858    5.943304   20.288600    ( 0.0000,  0.0000,  0.0000)
  65 H      4.860435    7.528923   20.269681    ( 0.0000,  0.0000,  0.0000)
  66 O      7.686100    2.514444   19.600443    ( 0.0000,  0.0000,  0.0000)
  67 O      4.115638    4.446831   19.582424    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338480    0.424370   19.561375    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158224    2.303723   20.423869    ( 0.0000,  0.0000,  0.0000)
  70 O      7.713441    6.597611   19.582815    ( 0.0000,  0.0000,  0.0000)
  71 O      4.071392    8.963106   19.583150    ( 0.0000,  0.0000,  0.0000)
  72 O      1.483352    4.867886   19.540173    ( 0.0000,  0.0000,  0.0000)
  73 O      5.370304    6.737598   20.625893    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854279    1.480137   14.198884    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146177    3.694338   14.186892    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444579    1.481435   14.204004    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721296    3.695892   14.183210    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996962    4.440608   16.329816    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695792    2.195246   16.327924    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411744    4.443672   16.254176    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.138315    2.203557   16.297767    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438009    5.932495   14.194221    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.718970    8.150194   14.190237    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003582    5.909282   14.211116    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289235    8.152097   14.183361    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290757    6.652339   16.278282    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995918    8.848694   16.292847    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.710958    6.653971   16.311836    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003605    1.465423   14.184327    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.291802    3.699495   14.179513    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876370    4.448907   16.288553    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293767    2.195635   16.307568    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870700    5.926233   14.192304    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149894    8.148330   14.179632    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.425927    8.883066   16.277535    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145229    6.672670   16.306179    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855652    8.884238   16.267749    ( 0.0000,  0.0000,  0.0000)
 122 H      8.179033    1.620822   19.694312    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030168    2.732211   18.637725    ( 0.0000,  0.0000,  0.0000)
 124 H     13.613421    2.546918   20.214455    ( 0.0000,  0.0000,  0.0000)
 125 H      9.991920    4.672837   20.039371    ( 0.0000,  0.0000,  0.0000)
 126 H     11.558596    4.628547   18.553881    ( 0.0000,  0.0000,  0.0000)
 127 H      8.562893    3.815889   20.107762    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308798    1.629218   20.110440    ( 0.0000,  0.0000,  0.0000)
 129 H     11.986194    3.710011   19.874828    ( 0.0000,  0.0000,  0.0000)
 130 H      8.433044    5.549308   20.010774    ( 0.0000,  0.0000,  0.0000)
 131 H     15.102717    7.047583   18.552905    ( 0.0000,  0.0000,  0.0000)
 132 H     13.821909    6.713799   20.088224    ( 0.0000,  0.0000,  0.0000)
 133 H     10.761747    8.912023   19.655105    ( 0.0000,  0.0000,  0.0000)
 134 H     11.928238    8.892727   18.581143    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534799    8.199056   19.699151    ( 0.0000,  0.0000,  0.0000)
 136 H      9.060943    9.096087   18.528996    ( 0.0000,  0.0000,  0.0000)
 137 H     12.330724    5.806016   20.030945    ( 0.0000,  0.0000,  0.0000)
 138 H     12.362901    7.526606   20.105333    ( 0.0000,  0.0000,  0.0000)
 139 O     15.236982    2.719693   19.621770    ( 0.0000,  0.0000,  0.0000)
 140 O     11.541507    4.637156   19.564743    ( 0.0000,  0.0000,  0.0000)
 141 O      9.029355    0.161866   19.542734    ( 0.0000,  0.0000,  0.0000)
 142 O     12.630771    2.520658   20.444285    ( 0.0000,  0.0000,  0.0000)
 143 O     15.224923    7.002670   19.562722    ( 0.0000,  0.0000,  0.0000)
 144 O     11.775848    8.893697   19.581486    ( 0.0000,  0.0000,  0.0000)
 145 O      9.023263    4.683805   20.416120    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833616    6.650626   20.446824    ( 0.0000,  0.0000,  0.0000)
 147 H      6.305956    2.927932   17.237335    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004843    2.928274   17.217723    ( 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  21:30:12  -3.71   +inf  -544.414633    3             
iter:   2  21:31:01  -4.45  -3.15  -544.404194    3             
iter:   3  21:31:51  -5.22  -3.28  -544.395510    2             
iter:   4  21:32:40  -5.37  -3.53  -544.393700    3             
iter:   5  21:33:29  -5.31  -3.70  -544.393124    3             
iter:   6  21:34:19  -5.65  -3.79  -544.392593    2             
iter:   7  21:35:08  -6.07  -3.94  -544.392515    2             
iter:   8  21:35:57  -5.97  -4.07  -544.392324    2             
iter:   9  21:36:47  -6.40  -4.27  -544.392205    2             
iter:  10  21:37:36  -6.88  -4.43  -544.392241    2             
iter:  11  21:38:25  -7.26  -4.51  -544.392226    2             
iter:  12  21:39:15  -7.17  -4.56  -544.392274    2             
iter:  13  21:40:04  -7.55  -4.70  -544.392233    2             

Converged after 13 iterations.

Dipole moment: (93.816765, -17.364251, 0.975804) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1226.144301
Potential:     +916.550805
External:        +0.000000
XC:            -256.119607
Entropy (-ST):   -1.013379
Local:          +21.827559
--------------------------
Free energy:   -544.898923
Extrapolated:  -544.392233

Fermi level: -1.91119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.03009    0.38328
  0   593     -1.98429    0.33751
  0   594     -1.89659    0.23179
  0   595     -1.87469    0.20488

  1   592     -2.03961    0.39158
  1   593     -2.03278    0.38567
  1   594     -1.99036    0.34410
  1   595     -1.86177    0.18945


No gap

Forces in eV/Ang:
  0 Cu    0.00126   -0.00761    0.03421
  1 Cu   -0.00835    0.00229    0.05439
  2 Cu   -0.00058   -0.00600    0.03766
  3 Cu    0.00195    0.00282    0.03225
  4 Cu   -0.00535   -0.01553   -0.06878
  5 Cu   -0.00367    0.01779    0.05585
  6 Cu   -0.00673   -0.00732   -0.04715
  7 Cu   -0.02413   -0.01536   -0.06371
  8 Cu   -0.00023    0.00137   -0.00665
  9 Cu    0.00107   -0.00654    0.00448
 10 Cu   -0.00230   -0.00630   -0.00023
 11 Cu    0.00501   -0.00132    0.00249
 12 Cu    0.00587   -0.00165   -0.00393
 13 Cu    0.00309   -0.00365    0.00416
 14 Cu   -0.00211    0.00113    0.00016
 15 Cu   -0.00336    0.00507    0.00447
 16 Cu   -0.00001    0.00462    0.04955
 17 Cu    0.01031   -0.00017    0.04011
 18 Cu    0.00561    0.00007    0.03547
 19 Cu   -0.01051   -0.00033    0.04092
 20 Cu   -0.01657   -0.04174    0.00005
 21 Cu   -0.00102    0.01190   -0.03929
 22 Cu   -0.01510    0.02075   -0.04718
 23 Cu   -0.00119   -0.00176   -0.00372
 24 Cu    0.00196   -0.00024   -0.00761
 25 Cu   -0.00268    0.00554   -0.00191
 26 Cu   -0.00310    0.00201    0.00248
 27 Cu   -0.00152   -0.00115    0.00253
 28 Cu    0.00690   -0.00219   -0.00115
 29 Cu    0.01246   -0.00107   -0.00811
 30 Cu    0.00192   -0.00339    0.04997
 31 Cu    0.00850    0.00047    0.04609
 32 Cu    0.00704   -0.00157   -0.09646
 33 Cu    0.00605   -0.01790   -0.08634
 34 Cu    0.00011    0.00087    0.00941
 35 Cu   -0.00098    0.00436    0.01014
 36 Cu   -0.00382    0.00536    0.00071
 37 Cu    0.00344    0.00480    0.00109
 38 Cu   -0.00363    0.00151    0.04060
 39 Cu    0.00223    0.00873    0.05596
 40 Cu   -0.00756   -0.00098   -0.06809
 41 Cu    0.00136   -0.01065   -0.04784
 42 Cu    0.00691    0.00993   -0.02693
 43 Cu   -0.00615    0.00157   -0.00212
 44 Cu   -0.00071   -0.00019   -0.00052
 45 Cu    0.00825   -0.00366   -0.00559
 46 Cu   -0.00359   -0.00297   -0.00654
 47 Cu   -0.00631   -0.00315   -0.00084
 48 H     0.02594   -0.04227   -0.00174
 49 H    -0.01058    0.01786   -0.00939
 50 H     0.02506   -0.00129    0.00820
 51 H     0.04685   -0.00078   -0.00255
 52 H    -0.00919    0.00252    0.04642
 53 H    -0.06060   -0.06779    0.01141
 54 H    -0.01054    0.00700   -0.00935
 55 H    -0.01139   -0.03668   -0.00813
 56 H     0.00957   -0.01483    0.00422
 57 H    -0.05135    0.06959   -0.00104
 58 H     0.00697    0.00911    0.00371
 59 H    -0.01684   -0.00667    0.00500
 60 H     0.05584   -0.00959   -0.01028
 61 H    -0.00583   -0.00849    0.00183
 62 H     0.03118    0.05531    0.00712
 63 H     0.00851    0.01204    0.07850
 64 H     0.01598   -0.00812   -0.00074
 65 H     0.02004   -0.02927    0.01380
 66 O     0.08174   -0.01439    0.01469
 67 O    -0.05073   -0.01434   -0.03911
 68 O    -0.03563   -0.09012   -0.09660
 69 O    -0.05112    0.05987    0.01242
 70 O     0.06071    0.00846    0.01891
 71 O    -0.08822    0.00987   -0.00477
 72 O     0.08119    0.06463   -0.00162
 73 O    -0.04346    0.04593   -0.01114
 74 Cu    0.00352   -0.00553    0.03581
 75 Cu   -0.00839    0.00060    0.05188
 76 Cu   -0.00109   -0.00638    0.04017
 77 Cu    0.00149    0.00260    0.03005
 78 Cu   -0.02306   -0.01330   -0.06577
 79 Cu   -0.00251    0.01938    0.04086
 80 Cu   -0.00914   -0.01580   -0.06782
 81 Cu   -0.02740   -0.00932   -0.07503
 82 Cu   -0.00120    0.00134   -0.00050
 83 Cu    0.00054   -0.00051    0.00447
 84 Cu    0.00069   -0.00584    0.00494
 85 Cu    0.00518   -0.00203   -0.00496
 86 Cu    0.00334   -0.00410    0.00858
 87 Cu    0.00468   -0.00076    0.00274
 88 Cu    0.00119    0.00166    0.00084
 89 Cu   -0.00763    0.00287   -0.00328
 90 Cu   -0.00114    0.00375    0.04944
 91 Cu    0.00889    0.00069    0.03831
 92 Cu    0.00530    0.00177    0.03638
 93 Cu   -0.00921   -0.00086    0.04323
 94 Cu   -0.01404   -0.03800   -0.00332
 95 Cu   -0.00260    0.01632   -0.05316
 96 Cu   -0.01758    0.02064   -0.06943
 97 Cu    0.00059   -0.00211   -0.00848
 98 Cu    0.01301   -0.00253    0.00122
 99 Cu    0.00082    0.00219   -0.00304
100 Cu    0.00125    0.00168   -0.00340
101 Cu    0.00221   -0.00308    0.00342
102 Cu    0.00257    0.00024    0.00430
103 Cu    0.00620    0.00424   -0.00255
104 Cu   -0.00030   -0.00217    0.05011
105 Cu    0.00715    0.00057    0.04283
106 Cu    0.01084   -0.00165   -0.08687
107 Cu    0.00043   -0.00832   -0.07791
108 Cu    0.00449   -0.00363    0.00598
109 Cu    0.00305    0.00136    0.00068
110 Cu   -0.00244    0.00340   -0.00051
111 Cu   -0.00636    0.00522    0.00386
112 Cu   -0.00213    0.00263    0.04311
113 Cu    0.00110    0.00633    0.05528
114 Cu   -0.01004   -0.01445   -0.06430
115 Cu    0.00059   -0.01103   -0.06169
116 Cu    0.00248    0.00554   -0.01638
117 Cu   -0.00994    0.00036   -0.00059
118 Cu    0.00249   -0.00099    0.00603
119 Cu    0.00261   -0.00842   -0.00586
120 Cu   -0.00530   -0.00006   -0.00428
121 Cu   -0.00672   -0.00367   -0.01223
122 H    -0.02751    0.03090    0.01218
123 H    -0.00640   -0.00201   -0.04821
124 H    -0.04407   -0.01475    0.00892
125 H    -0.00540    0.00713   -0.00096
126 H    -0.01138   -0.00199    0.04974
127 H     0.00566    0.02634   -0.00032
128 H     0.04257    0.06770    0.02228
129 H     0.01501    0.00333    0.01517
130 H    -0.00931    0.01016   -0.00575
131 H     0.00751    0.00780    0.07992
132 H     0.01171   -0.00001    0.00484
133 H     0.02255   -0.00582    0.00932
134 H    -0.00277    0.00482   -0.00760
135 H    -0.02829   -0.03632   -0.01366
136 H    -0.01403    0.00136   -0.05773
137 H     0.00114   -0.01679   -0.00114
138 H     0.02573   -0.06846    0.03164
139 O    -0.02347    0.04593    0.05507
140 O    -0.01726    0.01099   -0.03797
141 O     0.04704    0.04029    0.06398
142 O     0.01345   -0.05171   -0.03531
143 O     0.05485   -0.06917   -0.09683
144 O    -0.04230   -0.00152   -0.00009
145 O    -0.03026   -0.07265    0.05803
146 O    -0.04267    0.11402   -0.01858
147 H    -0.00336    0.00552   -0.00444
148 H    -0.00077    0.00453   -0.01025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144991    1.478728   14.202181    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443191    3.693274   14.181427    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738012    1.480374   14.205066    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012821    3.696835   14.191147    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283395    4.447370   16.357094    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988107    2.201861   16.335590    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698560    4.445186   16.273034    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429822    2.201167   16.293044    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728220    5.930047   14.196626    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010461    8.146553   14.193817    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291640    5.907825   14.214789    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577567    8.151788   14.180910    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577759    6.657790   16.276289    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281538    8.856421   16.289663    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998239    6.655037   16.319389    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293665    1.466422   14.184923    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580120    3.703022   14.187785    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167391    4.445263   16.257695    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579773    2.201829   16.309692    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160007    5.928976   14.184409    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441346    8.147283   14.184128    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715767    8.882933   16.277960    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431879    6.667800   16.308334    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144407    8.879644   16.274153    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349583    1.863168   19.728180    ( 0.0000,  0.0000,  0.0000)
  49 H      7.619599    2.626136   18.591778    ( 0.0000,  0.0000,  0.0000)
  50 H      6.139945    2.343664   20.090665    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096661    4.542880   19.677381    ( 0.0000,  0.0000,  0.0000)
  52 H      4.259231    4.504214   18.580780    ( 0.0000,  0.0000,  0.0000)
  53 H      0.901940    4.037412   19.667907    ( 0.0000,  0.0000,  0.0000)
  54 H      1.534233    4.930752   18.528525    ( 0.0000,  0.0000,  0.0000)
  55 H      4.713706    1.433208   20.041203    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659881    3.183801   20.035864    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434226    6.202490   19.668693    ( 0.0000,  0.0000,  0.0000)
  58 H      7.585091    6.517809   18.579391    ( 0.0000,  0.0000,  0.0000)
  59 H      6.726542    6.658545   19.994930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.059518    9.037730   19.671094    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209330    8.896659   18.582680    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796690    8.486258   19.703539    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360289    9.385843   18.548303    ( 0.0000,  0.0000,  0.0000)
  64 H      4.861476    5.942043   20.287265    ( 0.0000,  0.0000,  0.0000)
  65 H      4.859913    7.528049   20.269531    ( 0.0000,  0.0000,  0.0000)
  66 O      7.686456    2.516432   19.595790    ( 0.0000,  0.0000,  0.0000)
  67 O      4.115117    4.446219   19.581882    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340401    0.422697   19.559916    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158453    2.305950   20.422953    ( 0.0000,  0.0000,  0.0000)
  70 O      7.710350    6.602323   19.581557    ( 0.0000,  0.0000,  0.0000)
  71 O      4.072566    8.963993   19.582857    ( 0.0000,  0.0000,  0.0000)
  72 O      1.485420    4.867274   19.540986    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369932    6.737433   20.625786    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853536    1.480100   14.198382    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146158    3.694438   14.187124    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444350    1.480947   14.204288    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721568    3.695561   14.182963    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.996501    4.441187   16.329963    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695394    2.195265   16.327278    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411463    4.444357   16.253785    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136602    2.203845   16.297256    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437892    5.932340   14.193906    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.719854    8.149656   14.189767    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004124    5.908891   14.211208    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290358    8.151678   14.182722    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291104    6.652203   16.278444    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996424    8.848371   16.291818    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711033    6.654337   16.311297    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004063    1.465011   14.184517    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292255    3.699434   14.179612    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876120    4.449473   16.288477    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293101    2.195978   16.308392    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870118    5.926161   14.192348    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.149789    8.148165   14.179907    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.425218    8.882780   16.276985    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144614    6.673298   16.306133    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854364    8.884154   16.267628    ( 0.0000,  0.0000,  0.0000)
 122 H      8.183708    1.626455   19.692224    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030057    2.728577   18.637137    ( 0.0000,  0.0000,  0.0000)
 124 H     13.611201    2.544398   20.214925    ( 0.0000,  0.0000,  0.0000)
 125 H      9.980236    4.679255   20.037521    ( 0.0000,  0.0000,  0.0000)
 126 H     11.559849    4.634672   18.555668    ( 0.0000,  0.0000,  0.0000)
 127 H      8.556220    3.820804   20.106403    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309013    1.630879   20.112770    ( 0.0000,  0.0000,  0.0000)
 129 H     11.981177    3.717041   19.876347    ( 0.0000,  0.0000,  0.0000)
 130 H      8.422894    5.556451   20.009790    ( 0.0000,  0.0000,  0.0000)
 131 H     15.104064    7.050301   18.554496    ( 0.0000,  0.0000,  0.0000)
 132 H     13.821740    6.712054   20.089261    ( 0.0000,  0.0000,  0.0000)
 133 H     10.762196    8.912904   19.654254    ( 0.0000,  0.0000,  0.0000)
 134 H     11.930401    8.892327   18.581450    ( 0.0000,  0.0000,  0.0000)
 135 H      8.536223    8.204183   19.699511    ( 0.0000,  0.0000,  0.0000)
 136 H      9.063301    9.097307   18.526870    ( 0.0000,  0.0000,  0.0000)
 137 H     12.328469    5.806011   20.033743    ( 0.0000,  0.0000,  0.0000)
 138 H     12.363534    7.526407   20.107783    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237286    2.717566   19.622102    ( 0.0000,  0.0000,  0.0000)
 140 O     11.536971    4.642976   19.566407    ( 0.0000,  0.0000,  0.0000)
 141 O      9.031912    0.165043   19.542187    ( 0.0000,  0.0000,  0.0000)
 142 O     12.629521    2.521937   20.443547    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226819    7.000921   19.563030    ( 0.0000,  0.0000,  0.0000)
 144 O     11.776098    8.893249   19.581620    ( 0.0000,  0.0000,  0.0000)
 145 O      9.013885    4.688280   20.419932    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833356    6.651545   20.447612    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304378    2.929778   17.235734    ( 0.0000,  0.0000,  0.0000)
 148 H     14.003949    2.929677   17.217607    ( 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  21:41:29  -4.16   +inf  -544.399354    3             
iter:   2  21:42:18  -5.13  -3.47  -544.395365    2             
iter:   3  21:43:08  -5.88  -3.65  -544.394797    2             
iter:   4  21:43:57  -5.83  -3.76  -544.394204    2             
iter:   5  21:44:46  -5.69  -3.83  -544.393948    2             
iter:   6  21:45:36  -6.05  -4.02  -544.393610    2             
iter:   7  21:46:25  -6.47  -4.19  -544.393619    2             
iter:   8  21:47:14  -6.51  -4.31  -544.393629    2             
iter:   9  21:48:04  -6.86  -4.52  -544.393590    2             
iter:  10  21:48:53  -7.50  -4.72  -544.393572    2             

Converged after 10 iterations.

Dipole moment: (93.747529, -17.431264, 0.976901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.700662
Potential:     +916.198991
External:        +0.000000
XC:            -256.238023
Entropy (-ST):   -1.013356
Local:          +21.852800
--------------------------
Free energy:   -544.900250
Extrapolated:  -544.393572

Fermi level: -1.91093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02987    0.38332
  0   593     -1.98396    0.33744
  0   594     -1.89639    0.23186
  0   595     -1.87437    0.20481

  1   592     -2.03947    0.39169
  1   593     -2.03269    0.38582
  1   594     -1.99008    0.34408
  1   595     -1.86162    0.18958


No gap

Forces in eV/Ang:
  0 Cu    0.00117   -0.00737    0.03454
  1 Cu   -0.00853    0.00250    0.05448
  2 Cu   -0.00044   -0.00583    0.03732
  3 Cu    0.00225    0.00296    0.03238
  4 Cu   -0.00458   -0.01607   -0.06842
  5 Cu   -0.00352    0.01843    0.05509
  6 Cu   -0.00665   -0.00857   -0.04501
  7 Cu   -0.02448   -0.01476   -0.06365
  8 Cu   -0.00082    0.00091   -0.00745
  9 Cu   -0.00106   -0.00365    0.00219
 10 Cu   -0.00140   -0.00151   -0.00445
 11 Cu    0.00324    0.00100    0.00085
 12 Cu    0.00278   -0.00381   -0.00611
 13 Cu    0.00295    0.00144    0.00622
 14 Cu   -0.00052   -0.00093    0.00067
 15 Cu   -0.00017    0.00167    0.00592
 16 Cu   -0.00032    0.00450    0.04960
 17 Cu    0.01004   -0.00029    0.03988
 18 Cu    0.00567   -0.00008    0.03558
 19 Cu   -0.01062   -0.00073    0.04113
 20 Cu   -0.01729   -0.04225   -0.00096
 21 Cu   -0.00120    0.01064   -0.03924
 22 Cu   -0.01609    0.02016   -0.04684
 23 Cu   -0.00162   -0.00381   -0.00480
 24 Cu    0.00379    0.00023   -0.00976
 25 Cu   -0.00039    0.00361   -0.00271
 26 Cu   -0.00105    0.00273    0.00239
 27 Cu   -0.00481   -0.00135   -0.00367
 28 Cu    0.00541    0.00149   -0.00134
 29 Cu    0.00756   -0.00362   -0.00697
 30 Cu    0.00189   -0.00321    0.04994
 31 Cu    0.00830    0.00046    0.04576
 32 Cu    0.00534   -0.00120   -0.09632
 33 Cu    0.00695   -0.01782   -0.08618
 34 Cu    0.00327    0.00573    0.00537
 35 Cu   -0.00114    0.00173    0.00736
 36 Cu    0.00116    0.00296    0.00527
 37 Cu    0.00194    0.00511   -0.00468
 38 Cu   -0.00332    0.00146    0.04040
 39 Cu    0.00240    0.00848    0.05589
 40 Cu   -0.00560   -0.00096   -0.07113
 41 Cu    0.00147   -0.01097   -0.04948
 42 Cu    0.00817    0.00860   -0.02789
 43 Cu   -0.00646   -0.00028   -0.00072
 44 Cu   -0.00302   -0.00133   -0.00280
 45 Cu    0.00167   -0.00156    0.00296
 46 Cu   -0.00352   -0.00334    0.00103
 47 Cu   -0.00357   -0.00348   -0.00028
 48 H     0.01079   -0.01943   -0.00798
 49 H    -0.01523    0.01648   -0.03869
 50 H     0.03189    0.00026    0.00228
 51 H     0.00642    0.00682    0.00273
 52 H    -0.00084    0.00638   -0.00136
 53 H    -0.03150   -0.02525    0.00252
 54 H    -0.01037    0.00467    0.00023
 55 H    -0.00751   -0.02154   -0.00249
 56 H     0.00776   -0.01356    0.00483
 57 H    -0.00933    0.00962   -0.00041
 58 H     0.00851    0.00995    0.01529
 59 H    -0.01001   -0.00316    0.00222
 60 H     0.02014   -0.00723   -0.00349
 61 H     0.00170   -0.00836   -0.01896
 62 H     0.01128    0.02525    0.00142
 63 H     0.00245    0.00752    0.01097
 64 H     0.01615    0.00019    0.00111
 65 H     0.00721   -0.01475    0.00869
 66 O     0.02731   -0.00611    0.06268
 67 O     0.00146    0.00101    0.01236
 68 O    -0.02733   -0.02641    0.00120
 69 O    -0.05635    0.03329    0.02031
 70 O     0.04720   -0.02576    0.01907
 71 O    -0.04262    0.00373    0.01624
 72 O     0.02096    0.00615   -0.00821
 73 O    -0.04532    0.01902    0.00075
 74 Cu    0.00349   -0.00525    0.03493
 75 Cu   -0.00828    0.00055    0.05098
 76 Cu   -0.00123   -0.00610    0.03961
 77 Cu    0.00138    0.00251    0.02940
 78 Cu   -0.02376   -0.01415   -0.06498
 79 Cu   -0.00224    0.01928    0.04129
 80 Cu   -0.00819   -0.01640   -0.06735
 81 Cu   -0.02766   -0.00829   -0.07450
 82 Cu    0.00024    0.00109    0.00134
 83 Cu    0.00013   -0.00221    0.00228
 84 Cu    0.00092   -0.00342    0.00341
 85 Cu    0.00387   -0.00179   -0.00360
 86 Cu    0.00302   -0.00418    0.00537
 87 Cu    0.00403   -0.00195    0.00310
 88 Cu    0.00198   -0.00176    0.00312
 89 Cu   -0.00248    0.00175   -0.00559
 90 Cu   -0.00098    0.00370    0.04868
 91 Cu    0.00899    0.00063    0.03773
 92 Cu    0.00527    0.00176    0.03553
 93 Cu   -0.00897   -0.00090    0.04241
 94 Cu   -0.01333   -0.03873   -0.00500
 95 Cu   -0.00200    0.01613   -0.05321
 96 Cu   -0.01708    0.01972   -0.07024
 97 Cu    0.00077   -0.00150   -0.00685
 98 Cu    0.00826   -0.00048    0.00242
 99 Cu   -0.00088    0.00234   -0.00400
100 Cu   -0.00220    0.00287   -0.00138
101 Cu    0.00235    0.00234    0.00205
102 Cu    0.00167    0.00078    0.00943
103 Cu    0.00619    0.00456   -0.00220
104 Cu   -0.00014   -0.00202    0.04945
105 Cu    0.00728    0.00057    0.04238
106 Cu    0.01157   -0.00058   -0.08757
107 Cu   -0.00018   -0.00753   -0.07678
108 Cu    0.00264   -0.00111    0.00407
109 Cu    0.00155    0.00052   -0.00069
110 Cu   -0.00313   -0.00083   -0.00103
111 Cu   -0.00518    0.00336    0.00264
112 Cu   -0.00232    0.00255    0.04273
113 Cu    0.00093    0.00634    0.05452
114 Cu   -0.01007   -0.01441   -0.06406
115 Cu   -0.00011   -0.01044   -0.06186
116 Cu    0.00151    0.00497   -0.01640
117 Cu   -0.00800    0.00082   -0.00163
118 Cu    0.00158   -0.00034    0.00321
119 Cu    0.00654   -0.00521   -0.00617
120 Cu   -0.00216   -0.00209   -0.00725
121 Cu   -0.00378   -0.00090   -0.01205
122 H    -0.02447    0.01144    0.00631
123 H     0.00273   -0.00478   -0.01355
124 H    -0.00462    0.00616    0.00237
125 H    -0.03169    0.00990    0.02713
126 H    -0.01769    0.00527    0.04827
127 H    -0.00810    0.02824    0.01160
128 H     0.00325    0.01480    0.00147
129 H     0.00848    0.00357    0.01206
130 H    -0.01462    0.00812   -0.00115
131 H     0.00795    0.00095    0.05368
132 H     0.00330    0.00459    0.00553
133 H     0.01637   -0.00498    0.00651
134 H    -0.00593    0.00419    0.00400
135 H    -0.03994   -0.05218   -0.00550
136 H    -0.01262    0.00462   -0.01082
137 H    -0.00178   -0.00341    0.00033
138 H     0.00841   -0.03175    0.01174
139 O    -0.00414    0.02312    0.02046
140 O    -0.01373   -0.00575   -0.05033
141 O     0.05304    0.07087   -0.01317
142 O    -0.00104    0.01972   -0.00617
143 O    -0.01932    0.00309   -0.05358
144 O    -0.02733    0.00357   -0.00725
145 O     0.00714   -0.05244   -0.00974
146 O    -0.00038    0.04785   -0.01243
147 H    -0.00433    0.00179   -0.00319
148 H    -0.00079    0.00214   -0.00797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144499    1.478420   14.200849    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442337    3.693376   14.181518    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737843    1.481188   14.204353    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012610    3.697585   14.190769    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283634    4.446167   16.355092    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988192    2.203512   16.336059    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698168    4.444867   16.273437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429414    2.201410   16.292952    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728268    5.929291   14.195870    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010923    8.147018   14.192517    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292809    5.907746   14.213887    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577982    8.152487   14.180885    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577349    6.658220   16.275105    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281906    8.857987   16.288391    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998978    6.654295   16.316677    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294293    1.468048   14.184612    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580446    3.702699   14.187349    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167730    4.444882   16.258754    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580366    2.202581   16.308275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159446    5.928664   14.184804    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440609    8.146773   14.183714    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715125    8.883567   16.278030    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431857    6.666745   16.308161    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144296    8.879708   16.273543    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349369    1.862960   19.725767    ( 0.0000,  0.0000,  0.0000)
  49 H      7.615497    2.627754   18.594755    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140456    2.343367   20.091277    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096209    4.545377   19.677671    ( 0.0000,  0.0000,  0.0000)
  52 H      4.258450    4.506125   18.581467    ( 0.0000,  0.0000,  0.0000)
  53 H      0.898476    4.036619   19.667050    ( 0.0000,  0.0000,  0.0000)
  54 H      1.531347    4.931922   18.528078    ( 0.0000,  0.0000,  0.0000)
  55 H      4.712012    1.431203   20.041838    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658911    3.181102   20.036688    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432272    6.206184   19.668255    ( 0.0000,  0.0000,  0.0000)
  58 H      7.591404    6.513126   18.584308    ( 0.0000,  0.0000,  0.0000)
  59 H      6.726243    6.656742   19.996678    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058366    9.034976   19.671202    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208620    8.895186   18.582364    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795620    8.489130   19.703507    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358583    9.387198   18.549533    ( 0.0000,  0.0000,  0.0000)
  64 H      4.861533    5.941386   20.287129    ( 0.0000,  0.0000,  0.0000)
  65 H      4.858853    7.527555   20.269488    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685960    2.516905   19.599195    ( 0.0000,  0.0000,  0.0000)
  67 O      4.113810    4.447797   19.581047    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338007    0.423085   19.560671    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156194    2.305237   20.423676    ( 0.0000,  0.0000,  0.0000)
  70 O      7.714395    6.598021   19.587095    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069173    8.961468   19.582398    ( 0.0000,  0.0000,  0.0000)
  72 O      1.483739    4.866743   19.540122    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367959    6.737715   20.625068    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854102    1.479952   14.198323    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146469    3.694103   14.186587    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444564    1.481057   14.204160    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721868    3.695490   14.182690    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997488    4.440586   16.329812    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695278    2.195357   16.328463    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411423    4.443626   16.254743    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137336    2.203862   16.296375    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438756    5.932135   14.193093    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.719836    8.150121   14.190218    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004298    5.909239   14.210252    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289112    8.152350   14.183208    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291443    6.653034   16.277867    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995682    8.849561   16.293202    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711911    6.654715   16.310525    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003448    1.465176   14.184425    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292193    3.699255   14.179002    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875546    4.448971   16.287986    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292717    2.196289   16.306863    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870536    5.926363   14.191811    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150316    8.148399   14.179444    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426284    8.883104   16.276378    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145356    6.672721   16.304662    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.855348    8.884207   16.265805    ( 0.0000,  0.0000,  0.0000)
 122 H      8.176824    1.624340   19.694222    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030698    2.730542   18.636859    ( 0.0000,  0.0000,  0.0000)
 124 H     13.611162    2.548036   20.215589    ( 0.0000,  0.0000,  0.0000)
 125 H      9.975378    4.679337   20.046008    ( 0.0000,  0.0000,  0.0000)
 126 H     11.555092    4.638137   18.557672    ( 0.0000,  0.0000,  0.0000)
 127 H      8.551871    3.821058   20.110432    ( 0.0000,  0.0000,  0.0000)
 128 H     12.307884    1.634074   20.112936    ( 0.0000,  0.0000,  0.0000)
 129 H     11.984132    3.719176   19.876501    ( 0.0000,  0.0000,  0.0000)
 130 H      8.416588    5.558877   20.010544    ( 0.0000,  0.0000,  0.0000)
 131 H     15.104511    7.050907   18.556851    ( 0.0000,  0.0000,  0.0000)
 132 H     13.823098    6.714888   20.090456    ( 0.0000,  0.0000,  0.0000)
 133 H     10.763995    8.910911   19.655329    ( 0.0000,  0.0000,  0.0000)
 134 H     11.929844    8.892707   18.582597    ( 0.0000,  0.0000,  0.0000)
 135 H      8.535338    8.201475   19.697653    ( 0.0000,  0.0000,  0.0000)
 136 H      9.061523    9.097998   18.526226    ( 0.0000,  0.0000,  0.0000)
 137 H     12.329114    5.806166   20.033450    ( 0.0000,  0.0000,  0.0000)
 138 H     12.364583    7.525203   20.108384    ( 0.0000,  0.0000,  0.0000)
 139 O     15.236989    2.719614   19.622978    ( 0.0000,  0.0000,  0.0000)
 140 O     11.539158    4.645632   19.567457    ( 0.0000,  0.0000,  0.0000)
 141 O      9.030720    0.165279   19.541477    ( 0.0000,  0.0000,  0.0000)
 142 O     12.631327    2.523388   20.443685    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226679    7.002869   19.559412    ( 0.0000,  0.0000,  0.0000)
 144 O     11.775443    8.894450   19.581551    ( 0.0000,  0.0000,  0.0000)
 145 O      9.008756    4.686662   20.419989    ( 0.0000,  0.0000,  0.0000)
 146 O     12.831971    6.653232   20.448696    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304349    2.928905   17.235817    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004276    2.929185   17.216593    ( 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  21:50:18  -4.13   +inf  -544.402378    3             
iter:   2  21:51:07  -5.13  -3.38  -544.397417    2             
iter:   3  21:51:57  -5.62  -3.56  -544.396613    2             
iter:   4  21:52:46  -5.42  -3.61  -544.395008    3             
iter:   5  21:53:35  -5.62  -3.74  -544.394282    3             
iter:   6  21:54:24  -5.94  -3.94  -544.394045    3             
iter:   7  21:55:14  -6.24  -4.06  -544.394064    2             
iter:   8  21:56:03  -6.34  -4.22  -544.394019    2             
iter:   9  21:56:52  -6.56  -4.38  -544.393880    2             
iter:  10  21:57:42  -7.16  -4.56  -544.393889    2             
iter:  11  21:58:31  -7.52  -4.63  -544.393865    2             

Converged after 11 iterations.

Dipole moment: (93.807864, -17.351325, 0.985091) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1224.782369
Potential:     +915.518328
External:        +0.000000
XC:            -256.484038
Entropy (-ST):   -1.013384
Local:          +21.860906
--------------------------
Free energy:   -544.900556
Extrapolated:  -544.393865

Fermi level: -1.90761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02647    0.38325
  0   593     -1.98065    0.33745
  0   594     -1.89317    0.23198
  0   595     -1.87092    0.20465

  1   592     -2.03591    0.39149
  1   593     -2.02923    0.38570
  1   594     -1.98712    0.34447
  1   595     -1.85815    0.18941


No gap

Forces in eV/Ang:
  0 Cu    0.00218   -0.00726    0.03356
  1 Cu   -0.00782    0.00244    0.05328
  2 Cu    0.00035   -0.00592    0.03760
  3 Cu    0.00332    0.00300    0.03201
  4 Cu   -0.00537   -0.01537   -0.06976
  5 Cu   -0.00265    0.01732    0.05428
  6 Cu   -0.00713   -0.00795   -0.04982
  7 Cu   -0.02425   -0.01394   -0.06510
  8 Cu    0.00318    0.00182   -0.00183
  9 Cu    0.00187   -0.00521    0.00077
 10 Cu   -0.00003   -0.00829    0.00183
 11 Cu    0.00095   -0.00301    0.00013
 12 Cu    0.00455    0.00404    0.00109
 13 Cu   -0.00095   -0.01019   -0.00127
 14 Cu    0.00074    0.00262   -0.00677
 15 Cu   -0.00110   -0.00224    0.00008
 16 Cu   -0.00006    0.00435    0.04801
 17 Cu    0.00985   -0.00037    0.03861
 18 Cu    0.00648   -0.00008    0.03474
 19 Cu   -0.00997   -0.00063    0.03958
 20 Cu   -0.01614   -0.04156   -0.00417
 21 Cu   -0.00110    0.01116   -0.04356
 22 Cu   -0.01476    0.01995   -0.05141
 23 Cu   -0.00321    0.00393   -0.00265
 24 Cu   -0.00232    0.00197   -0.00126
 25 Cu   -0.00511    0.00677   -0.00337
 26 Cu   -0.00425    0.00011   -0.00107
 27 Cu    0.00148   -0.00154    0.01023
 28 Cu    0.00100   -0.00697    0.00047
 29 Cu    0.00555    0.00544   -0.00294
 30 Cu    0.00197   -0.00302    0.04866
 31 Cu    0.00794    0.00049    0.04453
 32 Cu    0.00562   -0.00123   -0.09906
 33 Cu    0.00746   -0.01730   -0.08851
 34 Cu   -0.00480   -0.00426    0.00474
 35 Cu    0.00170    0.00619    0.00448
 36 Cu   -0.00704    0.00700   -0.00273
 37 Cu    0.00403    0.00155    0.00786
 38 Cu   -0.00244    0.00144    0.04062
 39 Cu    0.00320    0.00852    0.05574
 40 Cu   -0.00725   -0.00135   -0.06872
 41 Cu    0.00045   -0.01068   -0.05037
 42 Cu    0.00681    0.00899   -0.02793
 43 Cu   -0.00415    0.00208   -0.00453
 44 Cu    0.00386    0.00100   -0.00048
 45 Cu    0.00849   -0.00675   -0.00905
 46 Cu   -0.00267    0.00420   -0.00324
 47 Cu   -0.00363   -0.00359    0.00075
 48 H    -0.01632    0.02793    0.00304
 49 H    -0.01187    0.00685   -0.00957
 50 H    -0.02733    0.00019    0.02544
 51 H    -0.01699    0.00692   -0.00505
 52 H     0.00132    0.01028   -0.04403
 53 H    -0.00808    0.00047   -0.00325
 54 H    -0.00892    0.00274   -0.00766
 55 H    -0.00521   -0.00109    0.00387
 56 H    -0.00546    0.00181   -0.00637
 57 H     0.03159   -0.04359    0.00329
 58 H     0.01625    0.00334    0.01270
 59 H     0.02703   -0.00522    0.00324
 60 H    -0.04730   -0.00221   -0.00662
 61 H    -0.01188   -0.00739   -0.01671
 62 H    -0.04471   -0.05170    0.01456
 63 H     0.00074    0.00688   -0.00433
 64 H    -0.00435   -0.01327   -0.01055
 65 H    -0.02146    0.01932   -0.01449
 66 O    -0.00060    0.01200    0.01365
 67 O     0.01306   -0.02083    0.06567
 68 O     0.04150    0.05693   -0.01017
 69 O     0.02741   -0.01536   -0.01252
 70 O    -0.05574    0.03900   -0.00552
 71 O     0.05324    0.01405    0.01878
 72 O     0.01518   -0.00494    0.01948
 73 O     0.04677   -0.00504    0.02194
 74 Cu    0.00257   -0.00513    0.03538
 75 Cu   -0.00901    0.00049    0.05187
 76 Cu   -0.00190   -0.00594    0.03896
 77 Cu    0.00038    0.00248    0.02927
 78 Cu   -0.02308   -0.01412   -0.06596
 79 Cu   -0.00223    0.01958    0.03903
 80 Cu   -0.00882   -0.01665   -0.06834
 81 Cu   -0.02776   -0.00902   -0.07494
 82 Cu   -0.00002    0.00263   -0.00265
 83 Cu    0.00233    0.00379    0.00654
 84 Cu    0.00179   -0.00182    0.00225
 85 Cu    0.00185    0.00063    0.00135
 86 Cu   -0.00261    0.00637    0.00310
 87 Cu    0.00107    0.00061   -0.00296
 88 Cu    0.00468    0.00599   -0.00522
 89 Cu   -0.00408    0.00276   -0.00042
 90 Cu   -0.00112    0.00348    0.04941
 91 Cu    0.00940    0.00068    0.03853
 92 Cu    0.00425    0.00154    0.03598
 93 Cu   -0.00976   -0.00072    0.04313
 94 Cu   -0.01343   -0.03753   -0.00490
 95 Cu   -0.00203    0.01527   -0.05513
 96 Cu   -0.01615    0.02022   -0.07106
 97 Cu   -0.00258   -0.00390    0.00017
 98 Cu    0.00871   -0.00385   -0.00273
 99 Cu   -0.00163   -0.00128    0.00152
100 Cu    0.00370   -0.00023   -0.00597
101 Cu   -0.00173   -0.00526   -0.00508
102 Cu    0.00579   -0.00511    0.00523
103 Cu    0.00295   -0.00256    0.00164
104 Cu   -0.00048   -0.00196    0.05029
105 Cu    0.00761    0.00054    0.04292
106 Cu    0.01013   -0.00201   -0.08870
107 Cu    0.00052   -0.00809   -0.08033
108 Cu    0.00408   -0.00036    0.00256
109 Cu    0.00100    0.00286    0.00188
110 Cu    0.00512    0.00735    0.00039
111 Cu   -0.00121    0.00084    0.00626
112 Cu   -0.00314    0.00232    0.04186
113 Cu    0.00010    0.00633    0.05431
114 Cu   -0.00999   -0.01379   -0.06645
115 Cu    0.00092   -0.01018   -0.06298
116 Cu    0.00205    0.00480   -0.01814
117 Cu   -0.00543   -0.00046    0.00101
118 Cu    0.00198   -0.00432    0.00349
119 Cu   -0.00058   -0.01011   -0.00281
120 Cu   -0.00322   -0.00182   -0.00134
121 Cu   -0.00403   -0.00500   -0.00288
122 H     0.00225   -0.01450    0.00555
123 H     0.00140    0.00769    0.01600
124 H     0.05762   -0.01010   -0.01660
125 H    -0.00002   -0.00797    0.00283
126 H    -0.01256   -0.00140    0.01620
127 H    -0.01690   -0.04930   -0.01967
128 H     0.01413   -0.00442   -0.00976
129 H     0.00303    0.01514    0.00148
130 H    -0.00442    0.00748    0.00325
131 H    -0.02009    0.01100   -0.14719
132 H    -0.06181    0.00291    0.02420
133 H    -0.05602    0.00267    0.00599
134 H    -0.00499    0.00807   -0.03202
135 H     0.00541    0.02002   -0.01284
136 H    -0.01210    0.00844   -0.01169
137 H    -0.01224   -0.00862   -0.00580
138 H    -0.02869    0.02614   -0.00849
139 O     0.02305   -0.04030   -0.02251
140 O    -0.01581   -0.01481    0.00567
141 O    -0.00371   -0.02402    0.01615
142 O    -0.08065    0.03378    0.02644
143 O    -0.04324    0.03526    0.17345
144 O     0.04941    0.00814    0.02732
145 O     0.04425    0.02829    0.06292
146 O     0.13156   -0.00822   -0.01169
147 H    -0.00041    0.00413   -0.00114
148 H    -0.00000    0.00330   -0.00338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144722    1.478559   14.201453    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442724    3.693330   14.181477    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737919    1.480819   14.204676    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012706    3.697245   14.190940    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283526    4.446712   16.355999    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988153    2.202764   16.335847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698346    4.445012   16.273255    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429599    2.201300   16.292994    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728246    5.929634   14.196212    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010714    8.146807   14.193106    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292279    5.907782   14.214296    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577794    8.152170   14.180897    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577535    6.658025   16.275642    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.281739    8.857278   16.288967    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.998643    6.654631   16.317905    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294009    1.467311   14.184753    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580298    3.702845   14.187547    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167576    4.445055   16.258274    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580098    2.202240   16.308917    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159701    5.928806   14.184625    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440943    8.147004   14.183901    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715416    8.883280   16.277998    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431867    6.667223   16.308239    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.144346    8.879679   16.273819    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349466    1.863054   19.726861    ( 0.0000,  0.0000,  0.0000)
  49 H      7.617356    2.627021   18.593407    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140225    2.343502   20.090999    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096414    4.544246   19.677540    ( 0.0000,  0.0000,  0.0000)
  52 H      4.258804    4.505259   18.581155    ( 0.0000,  0.0000,  0.0000)
  53 H      0.900045    4.036978   19.667438    ( 0.0000,  0.0000,  0.0000)
  54 H      1.532655    4.931392   18.528281    ( 0.0000,  0.0000,  0.0000)
  55 H      4.712779    1.432111   20.041550    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659351    3.182325   20.036315    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433158    6.204511   19.668454    ( 0.0000,  0.0000,  0.0000)
  58 H      7.588544    6.515248   18.582080    ( 0.0000,  0.0000,  0.0000)
  59 H      6.726378    6.657559   19.995886    ( 0.0000,  0.0000,  0.0000)
  60 H      3.058888    9.036224   19.671153    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208942    8.895853   18.582507    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796105    8.487828   19.703522    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359356    9.386584   18.548976    ( 0.0000,  0.0000,  0.0000)
  64 H      4.861507    5.941683   20.287190    ( 0.0000,  0.0000,  0.0000)
  65 H      4.859333    7.527779   20.269508    ( 0.0000,  0.0000,  0.0000)
  66 O      7.686185    2.516690   19.597652    ( 0.0000,  0.0000,  0.0000)
  67 O      4.114402    4.447082   19.581425    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339092    0.422909   19.560329    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157218    2.305560   20.423348    ( 0.0000,  0.0000,  0.0000)
  70 O      7.712562    6.599970   19.584586    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070710    8.962612   19.582606    ( 0.0000,  0.0000,  0.0000)
  72 O      1.484501    4.866983   19.540513    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368853    6.737588   20.625393    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853846    1.480019   14.198350    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146328    3.694255   14.186830    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444467    1.481007   14.204218    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721732    3.695522   14.182814    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997041    4.440859   16.329881    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695330    2.195315   16.327926    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411441    4.443957   16.254309    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137003    2.203854   16.296775    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438365    5.932228   14.193462    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.719844    8.149910   14.190014    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004219    5.909081   14.210685    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289677    8.152045   14.182988    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291290    6.652657   16.278128    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996018    8.849022   16.292575    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711513    6.654544   16.310875    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003726    1.465101   14.184467    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292221    3.699336   14.179278    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875806    4.449199   16.288208    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292891    2.196148   16.307556    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.870347    5.926271   14.192054    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150077    8.148293   14.179654    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.425801    8.882957   16.276653    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.145020    6.672982   16.305329    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854902    8.884183   16.266631    ( 0.0000,  0.0000,  0.0000)
 122 H      8.179943    1.625298   19.693317    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030408    2.729652   18.636985    ( 0.0000,  0.0000,  0.0000)
 124 H     13.611180    2.546388   20.215288    ( 0.0000,  0.0000,  0.0000)
 125 H      9.977579    4.679300   20.042163    ( 0.0000,  0.0000,  0.0000)
 126 H     11.557248    4.636567   18.556764    ( 0.0000,  0.0000,  0.0000)
 127 H      8.553842    3.820943   20.108607    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308396    1.632627   20.112861    ( 0.0000,  0.0000,  0.0000)
 129 H     11.982793    3.718209   19.876431    ( 0.0000,  0.0000,  0.0000)
 130 H      8.419445    5.557778   20.010203    ( 0.0000,  0.0000,  0.0000)
 131 H     15.104308    7.050632   18.555784    ( 0.0000,  0.0000,  0.0000)
 132 H     13.822483    6.713604   20.089915    ( 0.0000,  0.0000,  0.0000)
 133 H     10.763179    8.911814   19.654842    ( 0.0000,  0.0000,  0.0000)
 134 H     11.930096    8.892535   18.582077    ( 0.0000,  0.0000,  0.0000)
 135 H      8.535739    8.202702   19.698495    ( 0.0000,  0.0000,  0.0000)
 136 H      9.062328    9.097685   18.526518    ( 0.0000,  0.0000,  0.0000)
 137 H     12.328822    5.806096   20.033583    ( 0.0000,  0.0000,  0.0000)
 138 H     12.364108    7.525748   20.108112    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237124    2.718686   19.622581    ( 0.0000,  0.0000,  0.0000)
 140 O     11.538167    4.644429   19.566981    ( 0.0000,  0.0000,  0.0000)
 141 O      9.031260    0.165172   19.541799    ( 0.0000,  0.0000,  0.0000)
 142 O     12.630509    2.522731   20.443622    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226742    7.001987   19.561051    ( 0.0000,  0.0000,  0.0000)
 144 O     11.775740    8.893906   19.581582    ( 0.0000,  0.0000,  0.0000)
 145 O      9.011080    4.687395   20.419964    ( 0.0000,  0.0000,  0.0000)
 146 O     12.832599    6.652468   20.448205    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304362    2.929301   17.235779    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004128    2.929408   17.217052    ( 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  21:59:56  -4.78   +inf  -544.398861    2             
iter:   2  22:00:45  -5.21  -3.55  -544.396552    2             
iter:   3  22:01:35  -6.01  -3.65  -544.394977    2             
iter:   4  22:02:24  -6.13  -3.98  -544.394705    2             
iter:   5  22:03:14  -6.24  -4.15  -544.394649    2             
iter:   6  22:04:03  -6.70  -4.29  -544.394571    2             
iter:   7  22:04:52  -6.97  -4.40  -544.394543    2             
iter:   8  22:05:42  -6.66  -4.48  -544.394563    2             
iter:   9  22:06:31  -7.18  -4.70  -544.394531    2             
iter:  10  22:07:20  -7.69  -4.89  -544.394531    2             

Converged after 10 iterations.

Dipole moment: (93.781288, -17.388685, 0.979727) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.069743
Potential:     +915.739192
External:        +0.000000
XC:            -256.374960
Entropy (-ST):   -1.013342
Local:          +21.817651
--------------------------
Free energy:   -544.901202
Extrapolated:  -544.394531

Fermi level: -1.90947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02838    0.38330
  0   593     -1.98249    0.33743
  0   594     -1.89494    0.23187
  0   595     -1.87282    0.20470

  1   592     -2.03786    0.39156
  1   593     -2.03118    0.38577
  1   594     -1.98881    0.34428
  1   595     -1.86010    0.18951


No gap

Forces in eV/Ang:
  0 Cu    0.00171   -0.00727    0.03482
  1 Cu   -0.00815    0.00237    0.05411
  2 Cu    0.00024   -0.00574    0.03831
  3 Cu    0.00290    0.00288    0.03274
  4 Cu   -0.00522   -0.01607   -0.06884
  5 Cu   -0.00334    0.01772    0.05545
  6 Cu   -0.00685   -0.00825   -0.04713
  7 Cu   -0.02464   -0.01466   -0.06410
  8 Cu    0.00052    0.00118   -0.00455
  9 Cu   -0.00050   -0.00423    0.00269
 10 Cu   -0.00140   -0.00515   -0.00106
 11 Cu    0.00274   -0.00029    0.00188
 12 Cu    0.00514   -0.00116   -0.00423
 13 Cu    0.00297   -0.00320    0.00166
 14 Cu    0.00061   -0.00099   -0.00238
 15 Cu   -0.00056    0.00211    0.00110
 16 Cu   -0.00021    0.00420    0.04906
 17 Cu    0.00987   -0.00033    0.03978
 18 Cu    0.00615   -0.00016    0.03557
 19 Cu   -0.01049   -0.00056    0.04096
 20 Cu   -0.01690   -0.04189   -0.00168
 21 Cu   -0.00099    0.01133   -0.04082
 22 Cu   -0.01538    0.02018   -0.04845
 23 Cu   -0.00229   -0.00006   -0.00311
 24 Cu    0.00135    0.00064   -0.00517
 25 Cu   -0.00229    0.00559   -0.00162
 26 Cu   -0.00266    0.00137    0.00272
 27 Cu   -0.00034   -0.00055    0.00038
 28 Cu    0.00594   -0.00188   -0.00217
 29 Cu    0.00934    0.00086   -0.00806
 30 Cu    0.00177   -0.00291    0.04982
 31 Cu    0.00811    0.00051    0.04554
 32 Cu    0.00538   -0.00128   -0.09711
 33 Cu    0.00701   -0.01796   -0.08639
 34 Cu    0.00008    0.00094    0.00665
 35 Cu   -0.00003    0.00400    0.00781
 36 Cu   -0.00286    0.00214   -0.00329
 37 Cu    0.00362    0.00285    0.00017
 38 Cu   -0.00277    0.00142    0.04117
 39 Cu    0.00299    0.00863    0.05636
 40 Cu   -0.00655   -0.00089   -0.06874
 41 Cu    0.00099   -0.01051   -0.04910
 42 Cu    0.00727    0.00899   -0.02718
 43 Cu   -0.00606    0.00099   -0.00171
 44 Cu   -0.00044   -0.00016   -0.00158
 45 Cu    0.00798   -0.00263   -0.00436
 46 Cu   -0.00156   -0.00208   -0.00623
 47 Cu   -0.00349   -0.00081   -0.00373
 48 H    -0.00476    0.00654    0.00160
 49 H    -0.01207    0.00849   -0.02406
 50 H     0.00072    0.00112    0.01546
 51 H    -0.00550    0.00686   -0.00235
 52 H     0.00136    0.00834   -0.02446
 53 H    -0.01705   -0.01021    0.00075
 54 H    -0.00701    0.00529   -0.00328
 55 H    -0.00615   -0.00763    0.00205
 56 H     0.00189   -0.00576   -0.00028
 57 H     0.01580   -0.02211    0.00029
 58 H     0.00954    0.00582    0.01123
 59 H     0.01118   -0.00527    0.00298
 60 H    -0.01558   -0.00417   -0.00527
 61 H    -0.00705   -0.00702   -0.01684
 62 H    -0.01798   -0.01963    0.00722
 63 H     0.00143    0.00329    0.00291
 64 H     0.00323   -0.00540   -0.00471
 65 H    -0.00861    0.00332   -0.00386
 66 O     0.01740    0.00692    0.03880
 67 O     0.00264   -0.00908    0.03549
 68 O     0.00834    0.01095   -0.00992
 69 O    -0.01510    0.01099    0.00438
 70 O     0.00604   -0.00344    0.00359
 71 O     0.00296    0.00274    0.01617
 72 O     0.01938    0.00695    0.00463
 73 O     0.00206    0.00582    0.00893
 74 Cu    0.00291   -0.00506    0.03582
 75 Cu   -0.00879    0.00062    0.05220
 76 Cu   -0.00167   -0.00581    0.03972
 77 Cu    0.00069    0.00262    0.02988
 78 Cu   -0.02329   -0.01368   -0.06521
 79 Cu   -0.00230    0.01958    0.04057
 80 Cu   -0.00832   -0.01619   -0.06704
 81 Cu   -0.02740   -0.00865   -0.07392
 82 Cu   -0.00022    0.00153    0.00082
 83 Cu    0.00083    0.00060    0.00510
 84 Cu    0.00152   -0.00330    0.00377
 85 Cu    0.00391   -0.00054   -0.00094
 86 Cu    0.00023   -0.00284    0.00134
 87 Cu    0.00273    0.00037   -0.00030
 88 Cu    0.00189    0.00152   -0.00143
 89 Cu   -0.00429    0.00192   -0.00264
 90 Cu   -0.00108    0.00359    0.05006
 91 Cu    0.00935    0.00071    0.03898
 92 Cu    0.00462    0.00147    0.03678
 93 Cu   -0.00939   -0.00090    0.04376
 94 Cu   -0.01334   -0.03846   -0.00356
 95 Cu   -0.00180    0.01573   -0.05309
 96 Cu   -0.01706    0.01992   -0.06948
 97 Cu   -0.00016   -0.00204   -0.00360
 98 Cu    0.00908   -0.00234    0.00088
 99 Cu   -0.00047    0.00107   -0.00155
100 Cu    0.00049    0.00117   -0.00326
101 Cu   -0.00001   -0.00300   -0.00135
102 Cu    0.00129    0.00055    0.00320
103 Cu    0.00193    0.00053   -0.00361
104 Cu   -0.00018   -0.00189    0.05058
105 Cu    0.00762    0.00060    0.04355
106 Cu    0.01122   -0.00130   -0.08683
107 Cu    0.00028   -0.00779   -0.07834
108 Cu    0.00400   -0.00086    0.00450
109 Cu    0.00138    0.00153    0.00136
110 Cu   -0.00007    0.00266   -0.00005
111 Cu   -0.00477    0.00512   -0.00066
112 Cu   -0.00274    0.00216    0.04293
113 Cu    0.00041    0.00620    0.05522
114 Cu   -0.01009   -0.01424   -0.06439
115 Cu    0.00073   -0.01078   -0.06144
116 Cu    0.00220    0.00483   -0.01695
117 Cu   -0.00730    0.00061    0.00105
118 Cu    0.00189   -0.00228    0.00482
119 Cu    0.00132   -0.00644   -0.00470
120 Cu   -0.00426   -0.00193   -0.00426
121 Cu   -0.00522   -0.00238   -0.00868
122 H    -0.00441   -0.00203    0.00497
123 H     0.00026    0.00239    0.00333
124 H     0.02911   -0.00670   -0.00826
125 H    -0.00896   -0.00251    0.00867
126 H    -0.00979   -0.00261    0.02972
127 H    -0.00551   -0.01568   -0.00782
128 H     0.01172    0.00128   -0.00460
129 H     0.00501    0.00737    0.00582
130 H    -0.00543    0.00869   -0.00041
131 H    -0.00561    0.00432   -0.05471
132 H    -0.03504    0.00335    0.01547
133 H    -0.02420    0.00089    0.00538
134 H    -0.00649    0.00580   -0.01589
135 H    -0.01411   -0.01220   -0.00705
136 H    -0.01060    0.00605   -0.01005
137 H    -0.00971   -0.00746   -0.00433
138 H    -0.01210   -0.00076    0.00090
139 O     0.00790   -0.00431   -0.00021
140 O    -0.00768   -0.00255   -0.02146
141 O     0.02398    0.02240    0.00532
142 O    -0.04065    0.02210    0.01008
143 O    -0.02132    0.01733    0.05171
144 O     0.00896    0.00457    0.00988
145 O     0.02919   -0.01320    0.03716
146 O     0.06210    0.02518   -0.00739
147 H    -0.00193    0.00336   -0.00190
148 H    -0.00099    0.00285   -0.00624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144353    1.478612   14.200003    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442226    3.692743   14.181867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737520    1.480497   14.204216    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012784    3.697494   14.191291    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284079    4.445608   16.355246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988134    2.203184   16.336943    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697969    4.444740   16.273197    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429072    2.201800   16.293099    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727555    5.929022   14.195539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011005    8.147006   14.191676    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292214    5.908269   14.213834    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577569    8.152560   14.181062    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576945    6.657816   16.275775    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282258    8.857968   16.288272    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999771    6.653986   16.315668    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294214    1.468262   14.185677    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580335    3.703294   14.188417    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167591    4.445317   16.258208    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581106    2.202985   16.308530    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158590    5.928665   14.184458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440344    8.146705   14.183440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715704    8.883163   16.277557    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431623    6.666547   16.307299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143731    8.879705   16.272765    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350015    1.861295   19.726302    ( 0.0000,  0.0000,  0.0000)
  49 H      7.618951    2.634747   18.595158    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140867    2.345243   20.093739    ( 0.0000,  0.0000,  0.0000)
  51 H      3.095887    4.545774   19.678398    ( 0.0000,  0.0000,  0.0000)
  52 H      4.257738    4.506496   18.580082    ( 0.0000,  0.0000,  0.0000)
  53 H      0.898323    4.035500   19.666711    ( 0.0000,  0.0000,  0.0000)
  54 H      1.531618    4.931234   18.528346    ( 0.0000,  0.0000,  0.0000)
  55 H      4.712437    1.431607   20.041798    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658989    3.182183   20.035672    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433374    6.204040   19.668221    ( 0.0000,  0.0000,  0.0000)
  58 H      7.594240    6.516948   18.586531    ( 0.0000,  0.0000,  0.0000)
  59 H      6.727507    6.658898   19.997286    ( 0.0000,  0.0000,  0.0000)
  60 H      3.057246    9.035245   19.670508    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208835    8.894836   18.581562    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795684    8.486209   19.704106    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360844    9.386716   18.548313    ( 0.0000,  0.0000,  0.0000)
  64 H      4.862331    5.941445   20.286061    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856748    7.528550   20.269308    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688562    2.520781   19.601549    ( 0.0000,  0.0000,  0.0000)
  67 O      4.115220    4.446974   19.583070    ( 0.0000,  0.0000,  0.0000)
  68 O      1.340025    0.422897   19.561339    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156130    2.305783   20.423604    ( 0.0000,  0.0000,  0.0000)
  70 O      7.714725    6.601499   19.588495    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070590    8.962734   19.582904    ( 0.0000,  0.0000,  0.0000)
  72 O      1.485275    4.864352   19.539868    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367372    6.738596   20.625419    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853924    1.480071   14.198081    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146610    3.694047   14.187068    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444729    1.480487   14.204515    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722301    3.695278   14.182827    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997441    4.440038   16.330489    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695116    2.195232   16.328763    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411125    4.443664   16.254732    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136527    2.204247   16.295832    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438377    5.931856   14.192596    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.720893    8.149872   14.190114    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003931    5.909307   14.210014    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289124    8.152563   14.182699    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291422    6.652888   16.277639    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995639    8.849796   16.293558    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711913    6.654688   16.309987    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003789    1.465048   14.185078    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292256    3.699590   14.179210    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875175    4.449269   16.288267    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292442    2.196737   16.306608    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869408    5.926400   14.191867    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150411    8.148161   14.179754    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426276    8.882394   16.275278    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144528    6.672381   16.303958    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854513    8.884034   16.264438    ( 0.0000,  0.0000,  0.0000)
 122 H      8.178936    1.627529   19.694718    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030760    2.727675   18.637956    ( 0.0000,  0.0000,  0.0000)
 124 H     13.611781    2.547768   20.215491    ( 0.0000,  0.0000,  0.0000)
 125 H      9.973760    4.681610   20.051965    ( 0.0000,  0.0000,  0.0000)
 126 H     11.550493    4.639700   18.559350    ( 0.0000,  0.0000,  0.0000)
 127 H      8.550950    3.822708   20.114952    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308268    1.635355   20.112832    ( 0.0000,  0.0000,  0.0000)
 129 H     11.983355    3.721129   19.876690    ( 0.0000,  0.0000,  0.0000)
 130 H      8.416802    5.561791   20.014505    ( 0.0000,  0.0000,  0.0000)
 131 H     15.104978    7.051019   18.553783    ( 0.0000,  0.0000,  0.0000)
 132 H     13.821868    6.715543   20.091208    ( 0.0000,  0.0000,  0.0000)
 133 H     10.762314    8.911543   19.655528    ( 0.0000,  0.0000,  0.0000)
 134 H     11.929605    8.893981   18.581732    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534148    8.203940   19.696396    ( 0.0000,  0.0000,  0.0000)
 136 H      9.060487    9.100299   18.525667    ( 0.0000,  0.0000,  0.0000)
 137 H     12.328104    5.807425   20.034595    ( 0.0000,  0.0000,  0.0000)
 138 H     12.363720    7.526404   20.108461    ( 0.0000,  0.0000,  0.0000)
 139 O     15.238010    2.716704   19.623260    ( 0.0000,  0.0000,  0.0000)
 140 O     11.536607    4.647423   19.567843    ( 0.0000,  0.0000,  0.0000)
 141 O      9.032000    0.167513   19.540356    ( 0.0000,  0.0000,  0.0000)
 142 O     12.628782    2.527183   20.443432    ( 0.0000,  0.0000,  0.0000)
 143 O     15.225624    7.003115   19.561777    ( 0.0000,  0.0000,  0.0000)
 144 O     11.775909    8.895846   19.581896    ( 0.0000,  0.0000,  0.0000)
 145 O      9.008671    4.689142   20.429225    ( 0.0000,  0.0000,  0.0000)
 146 O     12.834326    6.654398   20.448500    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304545    2.928485   17.235717    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004642    2.928684   17.215910    ( 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  22:08:46  -4.10   +inf  -544.421893    3             
iter:   2  22:09:35  -4.36  -3.14  -544.411251    3             
iter:   3  22:10:24  -5.12  -3.25  -544.397036    3             
iter:   4  22:11:14  -5.41  -3.64  -544.395382    3             
iter:   5  22:12:03  -5.64  -3.86  -544.395262    3             
iter:   6  22:12:52  -6.02  -3.88  -544.395287    2             
iter:   7  22:13:42  -6.47  -3.97  -544.394982    2             
iter:   8  22:14:31  -6.37  -4.19  -544.394807    2             
iter:   9  22:15:20  -6.59  -4.42  -544.394749    2             
iter:  10  22:16:09  -6.80  -4.30  -544.394765    2             
iter:  11  22:16:59  -7.63  -4.67  -544.394775    2             

Converged after 11 iterations.

Dipole moment: (93.826155, -17.636771, 0.976774) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.926564
Potential:     +916.382857
External:        +0.000000
XC:            -256.168961
Entropy (-ST):   -1.013470
Local:          +21.824629
--------------------------
Free energy:   -544.901510
Extrapolated:  -544.394775

Fermi level: -1.91082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02953    0.38311
  0   593     -1.98372    0.33729
  0   594     -1.89646    0.23208
  0   595     -1.87402    0.20451

  1   592     -2.03910    0.39146
  1   593     -2.03243    0.38568
  1   594     -1.99037    0.34451
  1   595     -1.86138    0.18942


No gap

Forces in eV/Ang:
  0 Cu    0.00132   -0.00707    0.03382
  1 Cu   -0.00865    0.00235    0.05386
  2 Cu    0.00011   -0.00569    0.03749
  3 Cu    0.00257    0.00300    0.03182
  4 Cu   -0.00473   -0.01509   -0.06902
  5 Cu   -0.00285    0.01713    0.05103
  6 Cu   -0.00607   -0.00809   -0.04577
  7 Cu   -0.02283   -0.01223   -0.06513
  8 Cu    0.00311    0.00024    0.00558
  9 Cu    0.00313   -0.00136   -0.00043
 10 Cu    0.00253   -0.00340    0.00520
 11 Cu   -0.00017   -0.00330   -0.00138
 12 Cu   -0.00029    0.00491   -0.00229
 13 Cu   -0.00176   -0.00838   -0.00812
 14 Cu    0.00299    0.00252   -0.00275
 15 Cu   -0.00151   -0.00502   -0.00397
 16 Cu   -0.00045    0.00416    0.04898
 17 Cu    0.00976   -0.00041    0.03973
 18 Cu    0.00544   -0.00029    0.03493
 19 Cu   -0.01084   -0.00052    0.04009
 20 Cu   -0.01505   -0.04176   -0.00546
 21 Cu   -0.00098    0.01014   -0.04301
 22 Cu   -0.01515    0.01872   -0.04988
 23 Cu   -0.00116    0.00381   -0.00028
 24 Cu   -0.00349    0.00175    0.00380
 25 Cu   -0.00320    0.00224   -0.00313
 26 Cu   -0.00215   -0.00042   -0.00350
 27 Cu    0.00291    0.00127    0.00219
 28 Cu    0.00005   -0.00700   -0.00283
 29 Cu    0.00054    0.00532   -0.00492
 30 Cu    0.00138   -0.00279    0.04955
 31 Cu    0.00795    0.00055    0.04573
 32 Cu    0.00481   -0.00043   -0.09686
 33 Cu    0.00682   -0.01633   -0.09102
 34 Cu   -0.00406   -0.00285   -0.00034
 35 Cu    0.00132    0.00258   -0.00337
 36 Cu   -0.00670    0.00236   -0.00464
 37 Cu   -0.00092   -0.00197    0.00989
 38 Cu   -0.00291    0.00117    0.04042
 39 Cu    0.00257    0.00851    0.05565
 40 Cu   -0.00747   -0.00147   -0.07157
 41 Cu   -0.00021   -0.01105   -0.05261
 42 Cu    0.00591    0.00800   -0.02880
 43 Cu   -0.00100    0.00260   -0.00267
 44 Cu    0.00383    0.00037    0.00248
 45 Cu    0.00522   -0.00489   -0.01021
 46 Cu    0.00077    0.00402   -0.00690
 47 Cu    0.00004    0.00132    0.00103
 48 H     0.00909   -0.01267    0.00941
 49 H    -0.00355   -0.00194    0.06511
 50 H    -0.03322   -0.00442    0.02355
 51 H     0.03029   -0.00390    0.00192
 52 H    -0.00436    0.00130    0.05801
 53 H    -0.00359   -0.00551   -0.00145
 54 H    -0.00577    0.00133   -0.02329
 55 H    -0.00160   -0.00396    0.00027
 56 H    -0.00680    0.00221   -0.00207
 57 H    -0.02617    0.03206    0.00100
 58 H     0.00735    0.00015   -0.02442
 59 H    -0.00127   -0.00132    0.01157
 60 H     0.02085   -0.00383   -0.00416
 61 H    -0.01084   -0.00239    0.02732
 62 H     0.01517    0.03374   -0.00531
 63 H    -0.00209   -0.00229    0.05896
 64 H     0.00255    0.00036   -0.00273
 65 H    -0.00247   -0.00706   -0.00117
 66 O    -0.02357    0.00166   -0.07460
 67 O    -0.03404    0.00649   -0.06786
 68 O    -0.02579   -0.04684   -0.06660
 69 O     0.03338   -0.00356   -0.00898
 70 O    -0.00419    0.00348    0.02234
 71 O    -0.03168    0.00419   -0.03271
 72 O    -0.00518    0.02315    0.03304
 73 O     0.01933    0.00919   -0.00314
 74 Cu    0.00344   -0.00492    0.03614
 75 Cu   -0.00833    0.00078    0.05247
 76 Cu   -0.00147   -0.00567    0.03997
 77 Cu    0.00114    0.00276    0.03015
 78 Cu   -0.02316   -0.01435   -0.06450
 79 Cu   -0.00179    0.01957    0.04034
 80 Cu   -0.00883   -0.01706   -0.06839
 81 Cu   -0.02742   -0.00833   -0.07398
 82 Cu    0.00016    0.00287   -0.00377
 83 Cu    0.00073    0.00389    0.00189
 84 Cu    0.00161    0.00079    0.00022
 85 Cu   -0.00073    0.00057    0.00194
 86 Cu   -0.00297    0.00952   -0.00334
 87 Cu   -0.00155    0.00001   -0.00628
 88 Cu    0.00773    0.00540   -0.00935
 89 Cu    0.00249   -0.00201   -0.00194
 90 Cu   -0.00086    0.00335    0.04977
 91 Cu    0.00931    0.00053    0.03860
 92 Cu    0.00511    0.00132    0.03671
 93 Cu   -0.00897   -0.00107    0.04358
 94 Cu   -0.01347   -0.03805   -0.00745
 95 Cu   -0.00205    0.01451   -0.05645
 96 Cu   -0.01729    0.01962   -0.07360
 97 Cu   -0.00143   -0.00207    0.00322
 98 Cu    0.00301   -0.00323   -0.00187
 99 Cu   -0.00031   -0.00229    0.00470
100 Cu    0.00314   -0.00208   -0.00121
101 Cu   -0.00429   -0.00472    0.00063
102 Cu    0.00466   -0.00485   -0.00013
103 Cu    0.00043   -0.00428   -0.00276
104 Cu   -0.00001   -0.00179    0.05048
105 Cu    0.00766    0.00074    0.04303
106 Cu    0.00883   -0.00149   -0.09143
107 Cu    0.00007   -0.00697   -0.07745
108 Cu    0.00158    0.00003   -0.00048
109 Cu   -0.00052    0.00138    0.00087
110 Cu    0.00752    0.00702    0.00005
111 Cu    0.00381   -0.00056    0.00079
112 Cu   -0.00241    0.00203    0.04314
113 Cu    0.00093    0.00603    0.05536
114 Cu   -0.00958   -0.01339   -0.06449
115 Cu    0.00115   -0.00960   -0.06230
116 Cu    0.00111    0.00405   -0.01731
117 Cu   -0.00072   -0.00027   -0.00062
118 Cu    0.00178   -0.00403   -0.00095
119 Cu   -0.00204   -0.00618    0.00069
120 Cu   -0.00012    0.00059   -0.00208
121 Cu    0.00020   -0.00534   -0.00183
122 H     0.00478   -0.00148    0.00370
123 H    -0.00262    0.00379   -0.00225
124 H    -0.03991    0.00734    0.01231
125 H     0.00763   -0.00653    0.00694
126 H    -0.01272    0.00069   -0.02310
127 H     0.01210    0.00312    0.01052
128 H     0.00590    0.03609    0.00668
129 H    -0.00382    0.01728   -0.00149
130 H     0.01114   -0.01219    0.02573
131 H    -0.00193    0.00547    0.02221
132 H     0.01694    0.00562   -0.00973
133 H     0.00852    0.00659    0.00030
134 H    -0.00968    0.00824    0.00478
135 H     0.02535    0.04964   -0.00902
136 H    -0.00582    0.01564   -0.03345
137 H     0.00716    0.00282   -0.00116
138 H     0.00038    0.00805    0.00217
139 O    -0.01905    0.01176   -0.00337
140 O     0.00477   -0.00706    0.05263
141 O    -0.02691   -0.05600    0.03904
142 O     0.05202   -0.03702   -0.02306
143 O     0.04520   -0.04518   -0.03455
144 O    -0.02052    0.00011   -0.00725
145 O    -0.02213    0.00112   -0.05567
146 O    -0.03897   -0.00412    0.00715
147 H     0.00066    0.00335    0.00328
148 H    -0.00214    0.00404    0.00220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144512    1.478589   14.200627    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442440    3.692996   14.181699    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737692    1.480636   14.204414    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012750    3.697387   14.191140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283841    4.446083   16.355570    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988142    2.203003   16.336471    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698131    4.444857   16.273222    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429299    2.201585   16.293054    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727852    5.929285   14.195829    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010880    8.146920   14.192291    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292242    5.908059   14.214032    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577666    8.152392   14.180991    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577199    6.657906   16.275718    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282035    8.857671   16.288572    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999286    6.654264   16.316631    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294126    1.467853   14.185279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580319    3.703101   14.188042    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167584    4.445204   16.258237    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580672    2.202664   16.308697    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159068    5.928726   14.184530    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440602    8.146834   14.183638    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.715580    8.883213   16.277747    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431728    6.666838   16.307704    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143996    8.879694   16.273219    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349778    1.862052   19.726542    ( 0.0000,  0.0000,  0.0000)
  49 H      7.618264    2.631420   18.594404    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140591    2.344493   20.092559    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096114    4.545116   19.678029    ( 0.0000,  0.0000,  0.0000)
  52 H      4.258197    4.505964   18.580544    ( 0.0000,  0.0000,  0.0000)
  53 H      0.899065    4.036137   19.667024    ( 0.0000,  0.0000,  0.0000)
  54 H      1.532064    4.931302   18.528318    ( 0.0000,  0.0000,  0.0000)
  55 H      4.712584    1.431824   20.041691    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659144    3.182244   20.035949    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433281    6.204243   19.668321    ( 0.0000,  0.0000,  0.0000)
  58 H      7.591787    6.516216   18.584614    ( 0.0000,  0.0000,  0.0000)
  59 H      6.727021    6.658321   19.996683    ( 0.0000,  0.0000,  0.0000)
  60 H      3.057953    9.035666   19.670786    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208881    8.895274   18.581969    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795865    8.486906   19.703854    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360203    9.386659   18.548598    ( 0.0000,  0.0000,  0.0000)
  64 H      4.861976    5.941547   20.286547    ( 0.0000,  0.0000,  0.0000)
  65 H      4.857861    7.528218   20.269394    ( 0.0000,  0.0000,  0.0000)
  66 O      7.687539    2.519020   19.599871    ( 0.0000,  0.0000,  0.0000)
  67 O      4.114868    4.447021   19.582362    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339623    0.422902   19.560904    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156599    2.305687   20.423494    ( 0.0000,  0.0000,  0.0000)
  70 O      7.713793    6.600841   19.586812    ( 0.0000,  0.0000,  0.0000)
  71 O      4.070642    8.962681   19.582776    ( 0.0000,  0.0000,  0.0000)
  72 O      1.484942    4.865485   19.540146    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368009    6.738162   20.625408    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853890    1.480048   14.198197    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146489    3.694136   14.186966    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444616    1.480711   14.204387    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722056    3.695383   14.182822    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997269    4.440392   16.330227    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695208    2.195268   16.328403    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411261    4.443790   16.254550    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136732    2.204078   16.296238    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438372    5.932016   14.192969    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.720441    8.149888   14.190071    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.004055    5.909210   14.210303    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289362    8.152340   14.182823    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291365    6.652789   16.277850    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.995802    8.849463   16.293135    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.711741    6.654626   16.310370    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.003762    1.465071   14.184815    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292241    3.699481   14.179239    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875447    4.449239   16.288242    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292635    2.196483   16.307016    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.869812    5.926345   14.191948    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150267    8.148218   14.179711    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426072    8.882637   16.275870    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144739    6.672640   16.304548    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854681    8.884098   16.265382    ( 0.0000,  0.0000,  0.0000)
 122 H      8.179370    1.626569   19.694115    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030608    2.728526   18.637538    ( 0.0000,  0.0000,  0.0000)
 124 H     13.611522    2.547173   20.215404    ( 0.0000,  0.0000,  0.0000)
 125 H      9.975404    4.680615   20.047744    ( 0.0000,  0.0000,  0.0000)
 126 H     11.553401    4.638351   18.558236    ( 0.0000,  0.0000,  0.0000)
 127 H      8.552195    3.821948   20.112220    ( 0.0000,  0.0000,  0.0000)
 128 H     12.308323    1.634181   20.112844    ( 0.0000,  0.0000,  0.0000)
 129 H     11.983113    3.719872   19.876579    ( 0.0000,  0.0000,  0.0000)
 130 H      8.417940    5.560063   20.012652    ( 0.0000,  0.0000,  0.0000)
 131 H     15.104689    7.050853   18.554645    ( 0.0000,  0.0000,  0.0000)
 132 H     13.822133    6.714708   20.090651    ( 0.0000,  0.0000,  0.0000)
 133 H     10.762687    8.911660   19.655232    ( 0.0000,  0.0000,  0.0000)
 134 H     11.929816    8.893358   18.581881    ( 0.0000,  0.0000,  0.0000)
 135 H      8.534833    8.203407   19.697300    ( 0.0000,  0.0000,  0.0000)
 136 H      9.061280    9.099173   18.526033    ( 0.0000,  0.0000,  0.0000)
 137 H     12.328413    5.806853   20.034159    ( 0.0000,  0.0000,  0.0000)
 138 H     12.363887    7.526121   20.108311    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237629    2.717557   19.622968    ( 0.0000,  0.0000,  0.0000)
 140 O     11.537279    4.646134   19.567472    ( 0.0000,  0.0000,  0.0000)
 141 O      9.031681    0.166505   19.540977    ( 0.0000,  0.0000,  0.0000)
 142 O     12.629525    2.525266   20.443514    ( 0.0000,  0.0000,  0.0000)
 143 O     15.226105    7.002629   19.561465    ( 0.0000,  0.0000,  0.0000)
 144 O     11.775836    8.895011   19.581761    ( 0.0000,  0.0000,  0.0000)
 145 O      9.009708    4.688390   20.425237    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833582    6.653567   20.448373    ( 0.0000,  0.0000,  0.0000)
 147 H      6.304466    2.928836   17.235744    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004420    2.928995   17.216402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:18:24  -4.72   +inf  -544.407696    3             
iter:   2  22:19:13  -4.67  -3.32  -544.402479    3             
iter:   3  22:20:02  -5.52  -3.43  -544.395932    3             
iter:   4  22:20:52  -6.07  -3.97  -544.395451    3             
iter:   5  22:21:41  -6.34  -4.22  -544.395214    3             
iter:   6  22:22:30  -6.62  -4.23  -544.395136    2             
iter:   7  22:23:19  -7.32  -4.29  -544.395141    2             
iter:   8  22:24:08  -7.08  -4.48  -544.395190    2             
iter:   9  22:24:58  -7.07  -4.70  -544.395271    2             
iter:  10  22:25:47  -7.36  -4.59  -544.395160    2             
iter:  11  22:26:37  -8.21  -5.01  -544.395150    2             

Converged after 11 iterations.

Dipole moment: (93.807104, -17.530672, 0.978240) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.432010
Potential:     +915.982870
External:        +0.000000
XC:            -256.279027
Entropy (-ST):   -1.013416
Local:          +21.839725
--------------------------
Free energy:   -544.901858
Extrapolated:  -544.395150

Fermi level: -1.91000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02878    0.38317
  0   593     -1.98294    0.33733
  0   594     -1.89559    0.23201
  0   595     -1.87325    0.20458

  1   592     -2.03833    0.39150
  1   593     -2.03163    0.38571
  1   594     -1.98951    0.34446
  1   595     -1.86058    0.18946


No gap

Forces in eV/Ang:
  0 Cu    0.00154   -0.00710    0.03445
  1 Cu   -0.00824    0.00251    0.05424
  2 Cu   -0.00001   -0.00560    0.03779
  3 Cu    0.00263    0.00308    0.03233
  4 Cu   -0.00496   -0.01558   -0.06875
  5 Cu   -0.00304    0.01751    0.05354
  6 Cu   -0.00634   -0.00805   -0.04652
  7 Cu   -0.02359   -0.01357   -0.06434
  8 Cu    0.00199    0.00049    0.00016
  9 Cu    0.00119   -0.00261    0.00097
 10 Cu    0.00054   -0.00461    0.00177
 11 Cu    0.00153   -0.00157    0.00066
 12 Cu    0.00266    0.00233   -0.00040
 13 Cu    0.00004   -0.00639    0.00068
 14 Cu    0.00234    0.00095   -0.00011
 15 Cu    0.00027   -0.00211    0.00321
 16 Cu   -0.00020    0.00410    0.04931
 17 Cu    0.00992   -0.00042    0.04003
 18 Cu    0.00588   -0.00032    0.03537
 19 Cu   -0.01052   -0.00067    0.04074
 20 Cu   -0.01588   -0.04188   -0.00333
 21 Cu   -0.00082    0.01089   -0.04176
 22 Cu   -0.01537    0.01958   -0.04918
 23 Cu   -0.00168    0.00219   -0.00156
 24 Cu   -0.00103    0.00093   -0.00081
 25 Cu   -0.00284    0.00402   -0.00246
 26 Cu   -0.00271    0.00038   -0.00067
 27 Cu    0.00064   -0.00041    0.00419
 28 Cu    0.00205   -0.00387    0.00104
 29 Cu    0.00413    0.00282   -0.00276
 30 Cu    0.00179   -0.00278    0.04995
 31 Cu    0.00813    0.00062    0.04590
 32 Cu    0.00508   -0.00093   -0.09697
 33 Cu    0.00697   -0.01722   -0.08879
 34 Cu   -0.00181   -0.00124    0.00347
 35 Cu    0.00059    0.00348    0.00278
 36 Cu   -0.00419    0.00414    0.00127
 37 Cu    0.00153    0.00134    0.00552
 38 Cu   -0.00301    0.00121    0.04077
 39 Cu    0.00273    0.00843    0.05605
 40 Cu   -0.00717   -0.00122   -0.06989
 41 Cu    0.00068   -0.01073   -0.05056
 42 Cu    0.00654    0.00841   -0.02805
 43 Cu   -0.00336    0.00200   -0.00187
 44 Cu    0.00171   -0.00014    0.00040
 45 Cu    0.00614   -0.00419   -0.00324
 46 Cu   -0.00125    0.00197   -0.00175
 47 Cu   -0.00181   -0.00190    0.00162
 48 H     0.00335   -0.00262    0.00496
 49 H    -0.00959   -0.00363    0.02511
 50 H    -0.01925   -0.00334    0.01837
 51 H     0.01527   -0.00052   -0.00012
 52 H    -0.00069    0.00374    0.02245
 53 H    -0.00809   -0.00697   -0.00133
 54 H    -0.00591    0.00239   -0.01523
 55 H    -0.00362   -0.00608    0.00068
 56 H    -0.00360   -0.00086   -0.00049
 57 H    -0.00904    0.00982    0.00183
 58 H     0.00431    0.00126   -0.01181
 59 H     0.00209   -0.00331    0.00648
 60 H     0.00544   -0.00327   -0.00412
 61 H    -0.00853   -0.00395    0.00801
 62 H     0.00044    0.01262    0.00018
 63 H    -0.00176    0.00195    0.03450
 64 H     0.00213   -0.00263   -0.00243
 65 H    -0.00299   -0.00276   -0.00296
 66 O     0.00002    0.01132   -0.01701
 67 O    -0.01619   -0.00066   -0.01566
 68 O    -0.00543   -0.01610   -0.03767
 69 O     0.01195    0.00430   -0.00003
 70 O     0.00054    0.00509    0.01224
 71 O    -0.01359    0.00283   -0.00886
 72 O     0.00734    0.01439    0.01867
 73 O     0.01310    0.00563    0.00411
 74 Cu    0.00311   -0.00486    0.03604
 75 Cu   -0.00858    0.00073    0.05225
 76 Cu   -0.00152   -0.00566    0.04016
 77 Cu    0.00094    0.00269    0.03028
 78 Cu   -0.02334   -0.01390   -0.06504
 79 Cu   -0.00225    0.01962    0.04033
 80 Cu   -0.00849   -0.01655   -0.06797
 81 Cu   -0.02738   -0.00856   -0.07405
 82 Cu   -0.00013    0.00212   -0.00152
 83 Cu    0.00015    0.00223    0.00336
 84 Cu    0.00122   -0.00159    0.00159
 85 Cu    0.00137    0.00017    0.00001
 86 Cu   -0.00076    0.00523    0.00116
 87 Cu    0.00077   -0.00113   -0.00081
 88 Cu    0.00354    0.00387   -0.00236
 89 Cu   -0.00222    0.00028    0.00071
 90 Cu   -0.00100    0.00337    0.04982
 91 Cu    0.00923    0.00051    0.03869
 92 Cu    0.00493    0.00132    0.03689
 93 Cu   -0.00918   -0.00102    0.04369
 94 Cu   -0.01345   -0.03833   -0.00538
 95 Cu   -0.00206    0.01510   -0.05487
 96 Cu   -0.01734    0.01979   -0.07158
 97 Cu   -0.00091   -0.00171   -0.00075
 98 Cu    0.00617   -0.00308   -0.00054
 99 Cu   -0.00026   -0.00021    0.00125
100 Cu    0.00181   -0.00072   -0.00198
101 Cu   -0.00171   -0.00227    0.00081
102 Cu    0.00415   -0.00372    0.00584
103 Cu    0.00280   -0.00083    0.00035
104 Cu   -0.00017   -0.00172    0.05050
105 Cu    0.00750    0.00076    0.04309
106 Cu    0.01001   -0.00141   -0.08916
107 Cu    0.00010   -0.00740   -0.07797
108 Cu    0.00304   -0.00090    0.00203
109 Cu    0.00076    0.00164    0.00093
110 Cu    0.00236    0.00359    0.00159
111 Cu   -0.00027    0.00045    0.00461
112 Cu   -0.00263    0.00207    0.04334
113 Cu    0.00058    0.00612    0.05550
114 Cu   -0.01001   -0.01388   -0.06440
115 Cu    0.00095   -0.01032   -0.06185
116 Cu    0.00157    0.00443   -0.01721
117 Cu   -0.00437    0.00017    0.00026
118 Cu    0.00160   -0.00321    0.00162
119 Cu    0.00053   -0.00649   -0.00022
120 Cu   -0.00214   -0.00125   -0.00130
121 Cu   -0.00316   -0.00280   -0.00228
122 H     0.00091   -0.00386    0.00312
123 H    -0.00050    0.00520   -0.00122
124 H    -0.01037    0.00189    0.00338
125 H     0.00181   -0.00620    0.00281
126 H    -0.00583   -0.00224   -0.00193
127 H     0.00595   -0.00812   -0.00080
128 H     0.00691    0.01966    0.00181
129 H     0.00071    0.00975    0.00119
130 H     0.00655   -0.00567    0.01361
131 H    -0.00545    0.00545   -0.01024
132 H    -0.00481    0.00407    0.00034
133 H    -0.00440    0.00416    0.00178
134 H    -0.00749    0.00582   -0.00423
135 H     0.00885    0.02109   -0.00758
136 H    -0.00690    0.00939   -0.02265
137 H     0.00075   -0.00345   -0.00397
138 H    -0.00368    0.00449    0.00136
139 O    -0.00460    0.00145   -0.00401
140 O    -0.00321   -0.00455    0.01890
141 O    -0.00781   -0.01753    0.02375
142 O     0.00561   -0.00896   -0.00676
143 O     0.01107   -0.01290    0.01357
144 O    -0.00450    0.00323    0.00247
145 O     0.00600   -0.00438    0.00678
146 O     0.01106    0.00995    0.00125
147 H    -0.00095    0.00415   -0.00116
148 H    -0.00140    0.00321   -0.00176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144615    1.478729   14.200131    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442238    3.692506   14.181953    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737683    1.480049   14.204450    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012845    3.697514   14.191482    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284342    4.445768   16.355568    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988359    2.202512   16.337186    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698370    4.444724   16.273296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429428    2.201368   16.293507    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.727100    5.929432   14.195578    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010918    8.147218   14.191720    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291713    5.908820   14.213732    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577327    8.152677   14.181041    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576867    6.657641   16.276085    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.282439    8.857492   16.288329    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.999932    6.654225   16.315660    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294162    1.468318   14.186117    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580386    3.703802   14.188886    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167317    4.445687   16.258530    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581622    2.203041   16.309441    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157930    5.928927   14.184435    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440423    8.146757   14.183598    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716389    8.882620   16.277404    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431351    6.666755   16.307537    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143604    8.879392   16.273024    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350033    1.861268   19.727096    ( 0.0000,  0.0000,  0.0000)
  49 H      7.615420    2.632697   18.597748    ( 0.0000,  0.0000,  0.0000)
  50 H      6.140345    2.344410   20.096639    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096797    4.546273   19.678086    ( 0.0000,  0.0000,  0.0000)
  52 H      4.258595    4.507573   18.581677    ( 0.0000,  0.0000,  0.0000)
  53 H      0.898028    4.035569   19.666353    ( 0.0000,  0.0000,  0.0000)
  54 H      1.531291    4.931953   18.527605    ( 0.0000,  0.0000,  0.0000)
  55 H      4.712066    1.430710   20.042169    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658991    3.181834   20.035833    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432025    6.204331   19.668751    ( 0.0000,  0.0000,  0.0000)
  58 H      7.594202    6.516113   18.585907    ( 0.0000,  0.0000,  0.0000)
  59 H      6.729181    6.658500   19.997875    ( 0.0000,  0.0000,  0.0000)
  60 H      3.057284    9.034821   19.670188    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207660    8.895104   18.582046    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794828    8.486979   19.704019    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359715    9.386731   18.549477    ( 0.0000,  0.0000,  0.0000)
  64 H      4.862762    5.942289   20.286613    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856997    7.528023   20.269482    ( 0.0000,  0.0000,  0.0000)
  66 O      7.688526    2.519915   19.602319    ( 0.0000,  0.0000,  0.0000)
  67 O      4.114802    4.446713   19.582697    ( 0.0000,  0.0000,  0.0000)
  68 O      1.339383    0.421686   19.560133    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155663    2.305654   20.424414    ( 0.0000,  0.0000,  0.0000)
  70 O      7.715568    6.601901   19.588462    ( 0.0000,  0.0000,  0.0000)
  71 O      4.069122    8.963168   19.582401    ( 0.0000,  0.0000,  0.0000)
  72 O      1.485367    4.865440   19.540495    ( 0.0000,  0.0000,  0.0000)
  73 O      5.367441    6.739021   20.625326    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854014    1.480424   14.198155    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146619    3.694194   14.187474    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444918    1.480383   14.204671    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722391    3.695411   14.183053    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997290    4.440489   16.330833    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695387    2.195127   16.328788    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.411621    4.443964   16.254248    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.136583    2.204199   16.296069    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.438105    5.931764   14.192743    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.721444    8.149619   14.190119    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003569    5.909417   14.210376    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289162    8.152518   14.182583    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291127    6.652568   16.277788    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.996131    8.849197   16.294375    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712076    6.654397   16.310355    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004154    1.465081   14.185450    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292190    3.699954   14.179493    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.875571    4.449628   16.288419    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292660    2.196733   16.307342    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.868846    5.926427   14.191978    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150508    8.147898   14.179946    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.426431    8.881598   16.275390    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144226    6.672188   16.303992    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854296    8.883816   16.264369    ( 0.0000,  0.0000,  0.0000)
 122 H      8.178316    1.626248   19.695502    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030489    2.728759   18.637831    ( 0.0000,  0.0000,  0.0000)
 124 H     13.611377    2.548163   20.215675    ( 0.0000,  0.0000,  0.0000)
 125 H      9.978319    4.679092   20.051417    ( 0.0000,  0.0000,  0.0000)
 126 H     11.550357    4.636944   18.558604    ( 0.0000,  0.0000,  0.0000)
 127 H      8.554257    3.820763   20.114330    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309133    1.636212   20.111949    ( 0.0000,  0.0000,  0.0000)
 129 H     11.984673    3.719323   19.876153    ( 0.0000,  0.0000,  0.0000)
 130 H      8.421911    5.558737   20.015831    ( 0.0000,  0.0000,  0.0000)
 131 H     15.104108    7.050564   18.554039    ( 0.0000,  0.0000,  0.0000)
 132 H     13.822063    6.716219   20.090393    ( 0.0000,  0.0000,  0.0000)
 133 H     10.761467    8.912177   19.655973    ( 0.0000,  0.0000,  0.0000)
 134 H     11.927794    8.894804   18.581398    ( 0.0000,  0.0000,  0.0000)
 135 H      8.533411    8.204189   19.695606    ( 0.0000,  0.0000,  0.0000)
 136 H      9.058803    9.101168   18.525320    ( 0.0000,  0.0000,  0.0000)
 137 H     12.329101    5.807598   20.033733    ( 0.0000,  0.0000,  0.0000)
 138 H     12.363230    7.526597   20.108041    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237676    2.717334   19.623563    ( 0.0000,  0.0000,  0.0000)
 140 O     11.537003    4.645336   19.568100    ( 0.0000,  0.0000,  0.0000)
 141 O      9.031558    0.166735   19.541158    ( 0.0000,  0.0000,  0.0000)
 142 O     12.629304    2.526788   20.443011    ( 0.0000,  0.0000,  0.0000)
 143 O     15.225872    7.002080   19.561356    ( 0.0000,  0.0000,  0.0000)
 144 O     11.774668    8.896154   19.581398    ( 0.0000,  0.0000,  0.0000)
 145 O      9.011827    4.687206   20.428039    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833729    6.655065   20.447536    ( 0.0000,  0.0000,  0.0000)
 147 H      6.305214    2.928327   17.236029    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004935    2.928503   17.215818    ( 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  22:28:02  -4.72   +inf  -544.396775    3             
iter:   2  22:28:51  -5.97  -3.82  -544.396107    2             
iter:   3  22:29:40  -6.16  -3.92  -544.396017    2             
iter:   4  22:30:30  -5.88  -3.97  -544.395755    3             
iter:   5  22:31:19  -6.64  -4.14  -544.395617    2             
iter:   6  22:32:08  -6.51  -4.28  -544.395526    2             
iter:   7  22:32:57  -6.97  -4.44  -544.395557    2             
iter:   8  22:33:47  -7.10  -4.55  -544.395590    2             
iter:   9  22:34:36  -7.67  -4.75  -544.395558    2             

Converged after 9 iterations.

Dipole moment: (93.814260, -17.624830, 0.981443) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.578306
Potential:     +916.127284
External:        +0.000000
XC:            -256.281285
Entropy (-ST):   -1.013434
Local:          +21.843467
--------------------------
Free energy:   -544.902275
Extrapolated:  -544.395558

Fermi level: -1.90909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02776    0.38308
  0   593     -1.98192    0.33721
  0   594     -1.89464    0.23197
  0   595     -1.87231    0.20453

  1   592     -2.03743    0.39151
  1   593     -2.03071    0.38569
  1   594     -1.98863    0.34449
  1   595     -1.85965    0.18943


No gap

Forces in eV/Ang:
  0 Cu    0.00153   -0.00681    0.03398
  1 Cu   -0.00860    0.00223    0.05322
  2 Cu    0.00006   -0.00505    0.03759
  3 Cu    0.00242    0.00286    0.03154
  4 Cu   -0.00479   -0.01552   -0.06780
  5 Cu   -0.00296    0.01707    0.05162
  6 Cu   -0.00512   -0.00791   -0.04298
  7 Cu   -0.02202   -0.01276   -0.06420
  8 Cu    0.00001   -0.00036    0.00610
  9 Cu    0.00149    0.00114    0.00021
 10 Cu    0.00170    0.00016    0.00264
 11 Cu    0.00153   -0.00217   -0.00106
 12 Cu   -0.00048    0.00282   -0.00073
 13 Cu    0.00043   -0.00508   -0.00201
 14 Cu    0.00163    0.00218   -0.00170
 15 Cu   -0.00295   -0.00502    0.00076
 16 Cu   -0.00003    0.00419    0.04833
 17 Cu    0.00989   -0.00034    0.03921
 18 Cu    0.00564   -0.00072    0.03437
 19 Cu   -0.01027   -0.00043    0.04027
 20 Cu   -0.01485   -0.04156   -0.00451
 21 Cu   -0.00062    0.01078   -0.04116
 22 Cu   -0.01576    0.01925   -0.04791
 23 Cu    0.00062    0.00066   -0.00077
 24 Cu   -0.00033   -0.00011    0.00039
 25 Cu   -0.00039   -0.00054   -0.00281
 26 Cu   -0.00104   -0.00064   -0.00443
 27 Cu    0.00000    0.00006    0.00362
 28 Cu   -0.00021   -0.00260    0.00142
 29 Cu   -0.00085    0.00241   -0.00039
 30 Cu    0.00171   -0.00289    0.04922
 31 Cu    0.00852    0.00060    0.04455
 32 Cu    0.00437   -0.00067   -0.09469
 33 Cu    0.00612   -0.01645   -0.08955
 34 Cu    0.00001   -0.00152   -0.00168
 35 Cu   -0.00032   -0.00014   -0.00355
 36 Cu   -0.00355    0.00064    0.00324
 37 Cu   -0.00286   -0.00199    0.00468
 38 Cu   -0.00312    0.00059    0.04028
 39 Cu    0.00280    0.00864    0.05584
 40 Cu   -0.00739   -0.00108   -0.07084
 41 Cu    0.00064   -0.01061   -0.05195
 42 Cu    0.00540    0.00793   -0.02729
 43 Cu    0.00153    0.00060   -0.00242
 44 Cu    0.00088    0.00014    0.00099
 45 Cu    0.00002   -0.00307   -0.00382
 46 Cu    0.00058    0.00418   -0.00105
 47 Cu   -0.00003    0.00085    0.00013
 48 H    -0.00626    0.01416    0.00073
 49 H    -0.00790    0.00064    0.01026
 50 H    -0.01928   -0.00161    0.01789
 51 H    -0.00722   -0.00269    0.00309
 52 H     0.00267    0.00364    0.00544
 53 H     0.01522    0.01946   -0.00251
 54 H    -0.00610    0.00108    0.02001
 55 H     0.00126    0.01006    0.00478
 56 H    -0.00797    0.00327   -0.00344
 57 H     0.01208   -0.01623    0.00177
 58 H     0.00758    0.00201    0.00513
 59 H     0.00367    0.00045    0.00296
 60 H    -0.02587    0.00092   -0.00012
 61 H    -0.00613   -0.00327   -0.00461
 62 H    -0.00801   -0.00338   -0.00329
 63 H    -0.00375    0.00049   -0.01674
 64 H    -0.00830   -0.01962   -0.00885
 65 H    -0.01384    0.01694   -0.01182
 66 O    -0.01353    0.00181   -0.00650
 67 O     0.00454    0.00010   -0.00525
 68 O    -0.00421    0.00800    0.02250
 69 O     0.00807   -0.02368   -0.01197
 70 O    -0.00632   -0.01402   -0.00460
 71 O     0.02941    0.00252    0.00263
 72 O    -0.02193   -0.01636   -0.01849
 73 O     0.04134    0.00184    0.02107
 74 Cu    0.00310   -0.00468    0.03460
 75 Cu   -0.00876    0.00075    0.05086
 76 Cu   -0.00128   -0.00549    0.03885
 77 Cu    0.00114    0.00281    0.02832
 78 Cu   -0.02356   -0.01419   -0.06371
 79 Cu   -0.00244    0.01922    0.04116
 80 Cu   -0.00793   -0.01707   -0.06676
 81 Cu   -0.02664   -0.00832   -0.07285
 82 Cu   -0.00256    0.00132   -0.00353
 83 Cu   -0.00170    0.00243   -0.00145
 84 Cu    0.00138    0.00025   -0.00036
 85 Cu    0.00080   -0.00146   -0.00125
 86 Cu   -0.00022    0.00600   -0.00030
 87 Cu   -0.00102   -0.00247   -0.00419
 88 Cu    0.00499    0.00181   -0.00059
 89 Cu    0.00207   -0.00184    0.00040
 90 Cu   -0.00124    0.00310    0.04897
 91 Cu    0.00887    0.00058    0.03852
 92 Cu    0.00489    0.00101    0.03502
 93 Cu   -0.00931   -0.00112    0.04274
 94 Cu   -0.01294   -0.03856   -0.00696
 95 Cu   -0.00163    0.01479   -0.05545
 96 Cu   -0.01804    0.01952   -0.07206
 97 Cu   -0.00055    0.00002   -0.00105
 98 Cu    0.00196   -0.00115   -0.00102
 99 Cu    0.00200   -0.00243    0.00091
100 Cu    0.00302   -0.00066    0.00104
101 Cu   -0.00153    0.00082    0.00415
102 Cu    0.00569   -0.00255    0.00264
103 Cu    0.00293   -0.00094    0.00061
104 Cu   -0.00029   -0.00147    0.04997
105 Cu    0.00758    0.00074    0.04248
106 Cu    0.00929   -0.00110   -0.09002
107 Cu   -0.00067   -0.00635   -0.07561
108 Cu    0.00208   -0.00074   -0.00049
109 Cu    0.00037   -0.00127    0.00001
110 Cu    0.00319    0.00205    0.00206
111 Cu    0.00562   -0.00410    0.00258
112 Cu   -0.00219    0.00184    0.04189
113 Cu    0.00079    0.00611    0.05409
114 Cu   -0.01059   -0.01344   -0.06298
115 Cu    0.00118   -0.00962   -0.06165
116 Cu    0.00002    0.00421   -0.01623
117 Cu   -0.00128    0.00034   -0.00258
118 Cu   -0.00036   -0.00209   -0.00409
119 Cu    0.00128   -0.00074    0.00052
120 Cu    0.00092   -0.00017   -0.00072
121 Cu   -0.00057   -0.00079    0.00191
122 H     0.00588   -0.00197    0.00217
123 H     0.00330    0.00189    0.00958
124 H    -0.00236    0.00704    0.00440
125 H     0.00154   -0.00462    0.00523
126 H    -0.01147    0.00043    0.00645
127 H     0.00388   -0.00342    0.00175
128 H    -0.00764   -0.00177   -0.00672
129 H    -0.00117    0.00832    0.00549
130 H     0.00710   -0.01233    0.01638
131 H    -0.00078    0.00169    0.00580
132 H     0.00744    0.00678   -0.00609
133 H    -0.00326    0.00539   -0.00153
134 H    -0.01065    0.00701   -0.00340
135 H     0.00650    0.01196   -0.00082
136 H    -0.00508    0.01396    0.00486
137 H     0.00280    0.00572   -0.00168
138 H    -0.00973    0.02094   -0.00759
139 O     0.00394   -0.01457   -0.01360
140 O     0.00650    0.00585    0.00726
141 O    -0.00855   -0.01058   -0.01411
142 O     0.02185   -0.00061    0.00711
143 O    -0.01384    0.01816   -0.01112
144 O    -0.00108    0.00026    0.00559
145 O    -0.00585    0.00440   -0.02716
146 O    -0.00592   -0.02061    0.01449
147 H    -0.00105    0.00437    0.00158
148 H    -0.00194    0.00441    0.00298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144810    1.478720   14.200638    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442172    3.692214   14.182414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738126    1.479596   14.204741    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013115    3.697569   14.191579    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284912    4.446096   16.354740    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988779    2.201552   16.337245    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699076    4.444831   16.273143    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429441    2.200299   16.294156    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726496    5.929768   14.195204    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.011107    8.147754   14.190898    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291414    5.909856   14.212652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576953    8.153214   14.180425    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576739    6.657338   16.276603    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283115    8.857025   16.287907    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000603    6.654518   16.314338    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294391    1.468973   14.186667    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580539    3.704396   14.189357    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166938    4.446053   16.259483    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582339    2.203497   16.310632    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156949    5.929329   14.184229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440358    8.146607   14.183689    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717466    8.881654   16.276609    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431171    6.667006   16.307557    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143311    8.879248   16.273295    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349270    1.862066   19.727049    ( 0.0000,  0.0000,  0.0000)
  49 H      7.605469    2.630995   18.601334    ( 0.0000,  0.0000,  0.0000)
  50 H      6.138401    2.342905   20.102389    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096552    4.548245   19.677791    ( 0.0000,  0.0000,  0.0000)
  52 H      4.259220    4.510406   18.583006    ( 0.0000,  0.0000,  0.0000)
  53 H      0.895617    4.036291   19.665417    ( 0.0000,  0.0000,  0.0000)
  54 H      1.527982    4.933752   18.527471    ( 0.0000,  0.0000,  0.0000)
  55 H      4.710197    1.428567   20.043373    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657409    3.179879   20.036385    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430457    6.204529   19.669213    ( 0.0000,  0.0000,  0.0000)
  58 H      7.597330    6.515493   18.587665    ( 0.0000,  0.0000,  0.0000)
  59 H      6.731221    6.658260   19.999750    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054903    9.032587   19.669488    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204955    8.893559   18.581605    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791252    8.487749   19.704012    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357361    9.387544   18.549878    ( 0.0000,  0.0000,  0.0000)
  64 H      4.864296    5.942213   20.286820    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856231    7.527371   20.269047    ( 0.0000,  0.0000,  0.0000)
  66 O      7.684776    2.518504   19.605200    ( 0.0000,  0.0000,  0.0000)
  67 O      4.114056    4.447201   19.583337    ( 0.0000,  0.0000,  0.0000)
  68 O      1.337440    0.421493   19.560384    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152984    2.303653   20.425667    ( 0.0000,  0.0000,  0.0000)
  70 O      7.717335    6.601382   19.590623    ( 0.0000,  0.0000,  0.0000)
  71 O      4.067495    8.962682   19.582367    ( 0.0000,  0.0000,  0.0000)
  72 O      1.483168    4.865877   19.540357    ( 0.0000,  0.0000,  0.0000)
  73 O      5.368736    6.739594   20.625994    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.854010    1.481050   14.198167    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146609    3.694486   14.187914    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445667    1.480157   14.205052    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722900    3.695229   14.183040    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997364    4.441382   16.331217    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695758    2.194677   16.328753    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.412963    4.444380   16.253891    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137200    2.204004   16.296084    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437931    5.931516   14.192248    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722805    8.149367   14.190128    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003410    5.909572   14.210357    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289107    8.152871   14.182450    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290902    6.652561   16.278443    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997320    8.848620   16.296565    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712902    6.654196   16.310807    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.004872    1.465085   14.186148    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292286    3.700122   14.179750    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876527    4.450355   16.288724    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293167    2.196678   16.307966    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.867882    5.926705   14.191551    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150951    8.147281   14.179824    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427569    8.880253   16.275114    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144144    6.671475   16.303462    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854170    8.883452   16.263451    ( 0.0000,  0.0000,  0.0000)
 122 H      8.173776    1.623579   19.697150    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030703    2.731267   18.637886    ( 0.0000,  0.0000,  0.0000)
 124 H     13.611861    2.550779   20.215503    ( 0.0000,  0.0000,  0.0000)
 125 H      9.981273    4.675899   20.055267    ( 0.0000,  0.0000,  0.0000)
 126 H     11.546705    4.635998   18.560453    ( 0.0000,  0.0000,  0.0000)
 127 H      8.554988    3.818301   20.114546    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309407    1.639229   20.109886    ( 0.0000,  0.0000,  0.0000)
 129 H     11.987512    3.719848   19.876572    ( 0.0000,  0.0000,  0.0000)
 130 H      8.424979    5.556362   20.019090    ( 0.0000,  0.0000,  0.0000)
 131 H     15.102648    7.051167   18.553178    ( 0.0000,  0.0000,  0.0000)
 132 H     13.822207    6.719253   20.089946    ( 0.0000,  0.0000,  0.0000)
 133 H     10.759564    8.913476   19.657190    ( 0.0000,  0.0000,  0.0000)
 134 H     11.923755    8.897247   18.580876    ( 0.0000,  0.0000,  0.0000)
 135 H      8.531714    8.205714   19.693535    ( 0.0000,  0.0000,  0.0000)
 136 H      9.054605    9.105670   18.524275    ( 0.0000,  0.0000,  0.0000)
 137 H     12.330356    5.808234   20.032132    ( 0.0000,  0.0000,  0.0000)
 138 H     12.361820    7.528075   20.107772    ( 0.0000,  0.0000,  0.0000)
 139 O     15.237136    2.718216   19.623293    ( 0.0000,  0.0000,  0.0000)
 140 O     11.537444    4.644437   19.569662    ( 0.0000,  0.0000,  0.0000)
 141 O      9.029771    0.168280   19.540436    ( 0.0000,  0.0000,  0.0000)
 142 O     12.630294    2.528764   20.442969    ( 0.0000,  0.0000,  0.0000)
 143 O     15.224259    7.003059   19.560852    ( 0.0000,  0.0000,  0.0000)
 144 O     11.772949    8.897980   19.581512    ( 0.0000,  0.0000,  0.0000)
 145 O      9.013458    4.684225   20.427419    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833703    6.656069   20.447174    ( 0.0000,  0.0000,  0.0000)
 147 H      6.305583    2.928679   17.236103    ( 0.0000,  0.0000,  0.0000)
 148 H     14.005005    2.928961   17.214998    ( 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  22:36:01  -4.41   +inf  -544.398096    2             
iter:   2  22:36:50  -5.51  -3.64  -544.396727    2             
iter:   3  22:37:40  -6.15  -3.71  -544.396339    2             
iter:   4  22:38:29  -5.73  -3.85  -544.396146    2             
iter:   5  22:39:18  -6.25  -4.05  -544.396012    2             
iter:   6  22:40:08  -6.40  -4.15  -544.395851    2             
iter:   7  22:40:57  -6.76  -4.28  -544.395805    2             
iter:   8  22:41:46  -6.90  -4.43  -544.395781    2             
iter:   9  22:42:35  -7.06  -4.65  -544.395768    2             
iter:  10  22:43:25  -7.84  -4.71  -544.395784    2             

Converged after 10 iterations.

Dipole moment: (93.788880, -17.643324, 0.981863) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.327086
Potential:     +915.906661
External:        +0.000000
XC:            -256.305244
Entropy (-ST):   -1.013534
Local:          +21.836652
--------------------------
Free energy:   -544.902551
Extrapolated:  -544.395784

Fermi level: -1.90822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02689    0.38307
  0   593     -1.98084    0.33698
  0   594     -1.89369    0.23186
  0   595     -1.87138    0.20446

  1   592     -2.03661    0.39155
  1   593     -2.02985    0.38570
  1   594     -1.98777    0.34451
  1   595     -1.85878    0.18942


No gap

Forces in eV/Ang:
  0 Cu    0.00155   -0.00696    0.03526
  1 Cu   -0.00822    0.00244    0.05532
  2 Cu   -0.00022   -0.00543    0.03879
  3 Cu    0.00235    0.00316    0.03298
  4 Cu   -0.00462   -0.01541   -0.06465
  5 Cu   -0.00294    0.01761    0.05428
  6 Cu   -0.00483   -0.00774   -0.04135
  7 Cu   -0.02110   -0.01071   -0.06362
  8 Cu    0.00155    0.00018    0.00305
  9 Cu    0.00232    0.00281    0.00215
 10 Cu   -0.00119    0.00433    0.00148
 11 Cu   -0.00110   -0.00105   -0.00051
 12 Cu   -0.00107    0.00008   -0.00035
 13 Cu    0.00181    0.00023   -0.00297
 14 Cu   -0.00233    0.00006   -0.00410
 15 Cu    0.00007    0.00216   -0.00285
 16 Cu   -0.00005    0.00415    0.05052
 17 Cu    0.00989   -0.00029    0.04108
 18 Cu    0.00559   -0.00045    0.03612
 19 Cu   -0.01028   -0.00057    0.04163
 20 Cu   -0.01483   -0.04101   -0.00800
 21 Cu   -0.00164    0.00956   -0.04124
 22 Cu   -0.01620    0.01787   -0.04952
 23 Cu    0.00132   -0.00255    0.00186
 24 Cu   -0.00131   -0.00143    0.00246
 25 Cu   -0.00063   -0.00527    0.00252
 26 Cu    0.00305   -0.00172    0.00019
 27 Cu    0.00367    0.00216    0.00022
 28 Cu    0.00207    0.00035    0.00120
 29 Cu   -0.00274   -0.00160    0.00093
 30 Cu    0.00196   -0.00280    0.05116
 31 Cu    0.00825    0.00055    0.04711
 32 Cu    0.00409    0.00109   -0.09442
 33 Cu    0.00631   -0.01667   -0.08688
 34 Cu    0.00072   -0.00199   -0.00298
 35 Cu   -0.00113   -0.00172   -0.00357
 36 Cu    0.00107   -0.00203   -0.00588
 37 Cu   -0.00139   -0.00378    0.00162
 38 Cu   -0.00306    0.00097    0.04170
 39 Cu    0.00250    0.00843    0.05696
 40 Cu   -0.00696   -0.00073   -0.07084
 41 Cu   -0.00014   -0.01057   -0.05235
 42 Cu    0.00495    0.00713   -0.02575
 43 Cu    0.00669   -0.00271    0.00195
 44 Cu    0.00004    0.00176    0.00057
 45 Cu   -0.00338    0.00051   -0.00192
 46 Cu    0.00137   -0.00066   -0.00454
 47 Cu    0.00405    0.00010   -0.00107
 48 H    -0.00769    0.01505   -0.00261
 49 H    -0.00477   -0.00368    0.00127
 50 H    -0.00361   -0.00279    0.00489
 51 H    -0.01938   -0.00541    0.00469
 52 H     0.00307    0.00160   -0.00429
 53 H     0.01368    0.01270    0.00449
 54 H    -0.00329    0.00234    0.02145
 55 H    -0.00474    0.00392   -0.00290
 56 H    -0.00675   -0.00316   -0.00064
 57 H    -0.00046    0.00173   -0.00271
 58 H     0.00329    0.00161    0.01829
 59 H     0.00138    0.00324   -0.00467
 60 H    -0.00934    0.00297    0.00549
 61 H    -0.00238   -0.00178    0.00535
 62 H    -0.00614   -0.00559   -0.00536
 63 H    -0.00479   -0.00188   -0.01986
 64 H     0.00364   -0.00745    0.00313
 65 H     0.00158    0.00768   -0.00375
 66 O     0.02326    0.00312    0.00181
 67 O     0.01170   -0.00219    0.00265
 68 O     0.00705    0.00616    0.02350
 69 O    -0.01159    0.00076   -0.00106
 70 O    -0.00143   -0.00828   -0.01901
 71 O     0.00537   -0.00388   -0.01254
 72 O    -0.00202   -0.00301   -0.01725
 73 O    -0.00141   -0.00294   -0.00132
 74 Cu    0.00312   -0.00471    0.03673
 75 Cu   -0.00841    0.00062    0.05321
 76 Cu   -0.00153   -0.00568    0.04094
 77 Cu    0.00092    0.00268    0.03091
 78 Cu   -0.02376   -0.01440   -0.06085
 79 Cu   -0.00220    0.01969    0.04344
 80 Cu   -0.00757   -0.01784   -0.06517
 81 Cu   -0.02582   -0.00754   -0.07035
 82 Cu   -0.00005   -0.00160   -0.00108
 83 Cu    0.00050    0.00067   -0.00142
 84 Cu   -0.00223   -0.00042   -0.00118
 85 Cu   -0.00113   -0.00123    0.00019
 86 Cu    0.00071   -0.00070   -0.00151
 87 Cu   -0.00130   -0.00094   -0.00230
 88 Cu    0.00032   -0.00143    0.00314
 89 Cu    0.00266   -0.00191    0.00163
 90 Cu   -0.00081    0.00307    0.05089
 91 Cu    0.00930    0.00062    0.03982
 92 Cu    0.00486    0.00105    0.03759
 93 Cu   -0.00910   -0.00087    0.04453
 94 Cu   -0.01238   -0.03868   -0.00797
 95 Cu   -0.00158    0.01396   -0.05511
 96 Cu   -0.01839    0.01871   -0.07224
 97 Cu    0.00094    0.00135    0.00364
 98 Cu   -0.00406    0.00044    0.00221
 99 Cu    0.00164   -0.00391    0.00168
100 Cu    0.00473   -0.00182    0.00398
101 Cu    0.00090   -0.00151    0.00085
102 Cu   -0.00103    0.00166   -0.00490
103 Cu   -0.00363   -0.00078   -0.00002
104 Cu   -0.00002   -0.00143    0.05155
105 Cu    0.00743    0.00073    0.04422
106 Cu    0.00950   -0.00006   -0.08842
107 Cu   -0.00090   -0.00578   -0.07417
108 Cu   -0.00034   -0.00107   -0.00119
109 Cu    0.00095   -0.00205    0.00140
110 Cu    0.00338   -0.00172    0.00206
111 Cu    0.00203   -0.00034   -0.00006
112 Cu   -0.00258    0.00190    0.04444
113 Cu    0.00041    0.00632    0.05629
114 Cu   -0.01017   -0.01287   -0.06386
115 Cu    0.00191   -0.00902   -0.06118
116 Cu   -0.00063    0.00346   -0.01590
117 Cu    0.00312    0.00046    0.00184
118 Cu   -0.00112    0.00261   -0.00135
119 Cu   -0.00428    0.00327    0.00174
120 Cu    0.00313    0.00313    0.00147
121 Cu    0.00425   -0.00045    0.00274
122 H     0.00319    0.01392   -0.00528
123 H    -0.00006   -0.00239   -0.00710
124 H     0.01654    0.00231    0.00038
125 H     0.01340   -0.00382   -0.01299
126 H    -0.00808    0.00110   -0.00316
127 H    -0.00125   -0.00986   -0.00869
128 H    -0.00629   -0.00453   -0.00425
129 H     0.00038   -0.00946    0.01336
130 H     0.00350   -0.00950    0.00218
131 H     0.00045    0.00089    0.01380
132 H     0.00663    0.00327   -0.00672
133 H     0.00461    0.00661   -0.00198
134 H    -0.00785    0.00437    0.00467
135 H     0.00468   -0.00137    0.00506
136 H     0.00052    0.01318    0.01444
137 H     0.00334    0.01440    0.00589
138 H     0.00231   -0.00059   -0.00080
139 O     0.00648   -0.01172    0.00625
140 O    -0.00252    0.03199    0.00327
141 O     0.00358   -0.00629   -0.02433
142 O     0.00125   -0.01271    0.01427
143 O     0.00801   -0.00087   -0.01342
144 O    -0.00728   -0.00650   -0.00319
145 O    -0.02177    0.00463    0.01394
146 O    -0.02633    0.00343   -0.00258
147 H    -0.00137    0.00516    0.00150
148 H    -0.00284    0.00443    0.00428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145050    1.478822   14.201163    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442402    3.692508   14.182838    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738203    1.479790   14.204944    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013169    3.697408   14.191582    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285095    4.446172   16.354665    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989435    2.201060   16.336899    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699112    4.445030   16.272608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429449    2.200170   16.294019    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.726377    5.929729   14.195205    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010948    8.147763   14.190864    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291043    5.909778   14.212534    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576891    8.153236   14.180349    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576923    6.657439   16.276974    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283556    8.856744   16.288134    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000572    6.654603   16.314153    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294447    1.468871   14.186594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580328    3.704434   14.189310    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166643    4.446098   16.259126    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582366    2.203207   16.311243    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157158    5.929342   14.184223    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440382    8.146778   14.183710    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717571    8.881322   16.276051    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431070    6.667111   16.306846    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143449    8.879215   16.273218    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348844    1.862753   19.727435    ( 0.0000,  0.0000,  0.0000)
  49 H      7.602428    2.629857   18.602835    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137163    2.341928   20.104959    ( 0.0000,  0.0000,  0.0000)
  51 H      3.095640    4.548131   19.678092    ( 0.0000,  0.0000,  0.0000)
  52 H      4.259572    4.511554   18.583432    ( 0.0000,  0.0000,  0.0000)
  53 H      0.895074    4.037277   19.665777    ( 0.0000,  0.0000,  0.0000)
  54 H      1.525753    4.934498   18.528104    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709139    1.427831   20.043323    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656333    3.178869   20.036334    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429771    6.204662   19.669022    ( 0.0000,  0.0000,  0.0000)
  58 H      7.598186    6.515683   18.588458    ( 0.0000,  0.0000,  0.0000)
  59 H      6.732173    6.658560   19.999700    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053957    9.032261   19.669683    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203913    8.892673   18.581486    ( 0.0000,  0.0000,  0.0000)
  62 H      0.789785    8.487904   19.703502    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356074    9.387921   18.549830    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865562    5.941560   20.287178    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856558    7.527627   20.268679    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685655    2.519254   19.606156    ( 0.0000,  0.0000,  0.0000)
  67 O      4.113570    4.447346   19.583650    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336997    0.421251   19.560755    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151499    2.302866   20.426198    ( 0.0000,  0.0000,  0.0000)
  70 O      7.717748    6.600669   19.590952    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066874    8.962359   19.581871    ( 0.0000,  0.0000,  0.0000)
  72 O      1.482283    4.866372   19.540681    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369042    6.739801   20.626169    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.853910    1.481154   14.198122    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146512    3.694846   14.188148    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445724    1.480098   14.205230    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722879    3.695087   14.183017    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997274    4.441572   16.331297    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695896    2.194411   16.328248    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413542    4.444596   16.254114    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137640    2.203820   16.296206    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.437788    5.931548   14.192397    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722910    8.149282   14.190355    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003407    5.909193   14.210537    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289555    8.152857   14.182638    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290623    6.652329   16.278753    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997603    8.848474   16.296763    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712719    6.654105   16.310969    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.005159    1.465004   14.186219    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292349    3.699970   14.179993    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877169    4.450599   16.289300    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293502    2.196605   16.308235    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.867530    5.926907   14.191613    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150899    8.147207   14.179875    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427422    8.880041   16.275176    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144225    6.671516   16.303498    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854279    8.883240   16.263478    ( 0.0000,  0.0000,  0.0000)
 122 H      8.173797    1.624305   19.697664    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030695    2.731348   18.637830    ( 0.0000,  0.0000,  0.0000)
 124 H     13.612799    2.551949   20.216007    ( 0.0000,  0.0000,  0.0000)
 125 H      9.981589    4.675538   20.056711    ( 0.0000,  0.0000,  0.0000)
 126 H     11.543482    4.636822   18.561008    ( 0.0000,  0.0000,  0.0000)
 127 H      8.554567    3.817593   20.115007    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309100    1.640082   20.108690    ( 0.0000,  0.0000,  0.0000)
 129 H     11.987569    3.720182   19.878351    ( 0.0000,  0.0000,  0.0000)
 130 H      8.425532    5.555475   20.020920    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101888    7.051694   18.553332    ( 0.0000,  0.0000,  0.0000)
 132 H     13.822144    6.720558   20.089312    ( 0.0000,  0.0000,  0.0000)
 133 H     10.759456    8.915139   19.657408    ( 0.0000,  0.0000,  0.0000)
 134 H     11.922278    8.898515   18.580782    ( 0.0000,  0.0000,  0.0000)
 135 H      8.532672    8.206715   19.693825    ( 0.0000,  0.0000,  0.0000)
 136 H      9.054443    9.109100   18.524116    ( 0.0000,  0.0000,  0.0000)
 137 H     12.330446    5.809882   20.032046    ( 0.0000,  0.0000,  0.0000)
 138 H     12.361361    7.529101   20.107531    ( 0.0000,  0.0000,  0.0000)
 139 O     15.236729    2.718343   19.623438    ( 0.0000,  0.0000,  0.0000)
 140 O     11.537292    4.646459   19.570776    ( 0.0000,  0.0000,  0.0000)
 141 O      9.030518    0.168999   19.539736    ( 0.0000,  0.0000,  0.0000)
 142 O     12.630741    2.528751   20.443646    ( 0.0000,  0.0000,  0.0000)
 143 O     15.224264    7.003230   19.560435    ( 0.0000,  0.0000,  0.0000)
 144 O     11.772704    8.898155   19.581318    ( 0.0000,  0.0000,  0.0000)
 145 O      9.013081    4.683742   20.429106    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833189    6.657445   20.447252    ( 0.0000,  0.0000,  0.0000)
 147 H      6.305574    2.929284   17.236549    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004686    2.929552   17.215462    ( 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  22:44:50  -4.96   +inf  -544.398336    2             
iter:   2  22:45:39  -5.34  -3.64  -544.397728    2             
iter:   3  22:46:29  -6.24  -3.70  -544.396102    2             
iter:   4  22:47:18  -6.32  -4.14  -544.396027    2             
iter:   5  22:48:07  -6.51  -4.29  -544.395999    2             
iter:   6  22:48:56  -6.69  -4.38  -544.395903    2             
iter:   7  22:49:46  -7.24  -4.55  -544.395905    2             
iter:   8  22:50:35  -7.22  -4.63  -544.395935    2             
iter:   9  22:51:24  -7.91  -4.89  -544.395922    2             

Converged after 9 iterations.

Dipole moment: (93.747375, -17.647329, 0.983303) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1225.611045
Potential:     +916.162007
External:        +0.000000
XC:            -256.277275
Entropy (-ST):   -1.013544
Local:          +21.837164
--------------------------
Free energy:   -544.902693
Extrapolated:  -544.395922

Fermi level: -1.90834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -2.02685    0.38293
  0   593     -1.98099    0.33701
  0   594     -1.89387    0.23194
  0   595     -1.87156    0.20454

  1   592     -2.03676    0.39158
  1   593     -2.02994    0.38568
  1   594     -1.98792    0.34454
  1   595     -1.85891    0.18943


No gap

Forces in eV/Ang:
  0 Cu    0.00142   -0.00684    0.03358
  1 Cu   -0.00806    0.00259    0.05367
  2 Cu   -0.00029   -0.00530    0.03680
  3 Cu    0.00231    0.00301    0.03150
  4 Cu   -0.00552   -0.01548   -0.06485
  5 Cu   -0.00307    0.01844    0.05473
  6 Cu   -0.00527   -0.00766   -0.04351
  7 Cu   -0.02222   -0.01060   -0.06447
  8 Cu    0.00109    0.00111   -0.00304
  9 Cu    0.00047    0.00030   -0.00289
 10 Cu   -0.00162    0.00371   -0.00145
 11 Cu   -0.00198   -0.00022   -0.00173
 12 Cu   -0.00073    0.00102    0.00100
 13 Cu   -0.00112    0.00182    0.00032
 14 Cu   -0.00180   -0.00136    0.00210
 15 Cu    0.00389    0.00365   -0.00005
 16 Cu   -0.00005    0.00376    0.04863
 17 Cu    0.00979   -0.00063    0.03897
 18 Cu    0.00589   -0.00058    0.03452
 19 Cu   -0.01039   -0.00075    0.03982
 20 Cu   -0.01549   -0.04116   -0.00855
 21 Cu   -0.00242    0.00933   -0.04262
 22 Cu   -0.01641    0.01793   -0.05087
 23 Cu    0.00198   -0.00140   -0.00077
 24 Cu    0.00003   -0.00116    0.00144
 25 Cu    0.00115   -0.00350    0.00352
 26 Cu    0.00311   -0.00205    0.00081
 27 Cu    0.00265    0.00182   -0.00167
 28 Cu    0.00134    0.00016    0.00303
 29 Cu   -0.00176   -0.00212    0.00308
 30 Cu    0.00174   -0.00255    0.04921
 31 Cu    0.00811    0.00089    0.04521
 32 Cu    0.00449    0.00123   -0.09609
 33 Cu    0.00701   -0.01693   -0.08527
 34 Cu    0.00100   -0.00237   -0.00254
 35 Cu    0.00189   -0.00166   -0.00118
 36 Cu    0.00454   -0.00087   -0.00361
 37 Cu   -0.00006   -0.00314    0.00058
 38 Cu   -0.00342    0.00087    0.03965
 39 Cu    0.00249    0.00854    0.05497
 40 Cu   -0.00684   -0.00059   -0.07120
 41 Cu   -0.00045   -0.01046   -0.05283
 42 Cu    0.00489    0.00650   -0.02599
 43 Cu    0.00379   -0.00250    0.00004
 44 Cu    0.00047    0.00107   -0.00302
 45 Cu   -0.00153    0.00186    0.00142
 46 Cu    0.00174   -0.00237   -0.00011
 47 Cu    0.00420   -0.00125    0.00249
 48 H     0.00020    0.00084   -0.00015
 49 H     0.00254    0.00298   -0.01564
 50 H     0.00222    0.00080   -0.00178
 51 H    -0.00455   -0.00535   -0.00083
 52 H    -0.00161   -0.00045   -0.00129
 53 H     0.00528   -0.00184    0.01028
 54 H     0.00294    0.00278    0.00947
 55 H    -0.00446   -0.00092   -0.00598
 56 H    -0.00421    0.00377   -0.00168
 57 H     0.00842   -0.00711   -0.00192
 58 H     0.00021   -0.00106    0.00116
 59 H    -0.00601    0.00215   -0.00268
 60 H     0.00325    0.00293    0.00354
 61 H     0.00082   -0.00132   -0.00733
 62 H    -0.00031   -0.00482   -0.00243
 63 H    -0.00172   -0.00150   -0.00589
 64 H     0.00121    0.00104    0.00471
 65 H     0.00368   -0.00294   -0.00090
 66 O    -0.01874   -0.00062    0.01480
 67 O    -0.00109    0.00099   -0.00166
 68 O     0.00038    0.00869    0.00285
 69 O    -0.00313    0.00025    0.00476
 70 O     0.01144    0.00817   -0.00337
 71 O    -0.00612   -0.00376    0.00664
 72 O     0.01018    0.00919   -0.01073
 73 O    -0.00720   -0.00030   -0.00359
 74 Cu    0.00335   -0.00452    0.03492
 75 Cu   -0.00836    0.00102    0.05099
 76 Cu   -0.00142   -0.00540    0.03902
 77 Cu    0.00113    0.00295    0.02923
 78 Cu   -0.02405   -0.01440   -0.06113
 79 Cu   -0.00157    0.02003    0.04361
 80 Cu   -0.00736   -0.01779   -0.06574
 81 Cu   -0.02587   -0.00758   -0.07005
 82 Cu    0.00196   -0.00130    0.00068
 83 Cu    0.00048   -0.00176   -0.00286
 84 Cu   -0.00307   -0.00106   -0.00403
 85 Cu   -0.00114   -0.00093   -0.00217
 86 Cu    0.00411   -0.00362   -0.00136
 87 Cu    0.00202   -0.00170    0.00075
 88 Cu   -0.00340   -0.00272    0.00382
 89 Cu   -0.00157   -0.00349   -0.00054
 90 Cu   -0.00115    0.00291    0.04827
 91 Cu    0.00902    0.00050    0.03718
 92 Cu    0.00520    0.00092    0.03545
 93 Cu   -0.00896   -0.00127    0.04214
 94 Cu   -0.01218   -0.03871   -0.00650
 95 Cu   -0.00182    0.01404   -0.05553
 96 Cu   -0.01838    0.01838   -0.07167
 97 Cu    0.00183    0.00200    0.00079
 98 Cu   -0.00341    0.00027    0.00015
 99 Cu    0.00233   -0.00095   -0.00064
100 Cu    0.00159   -0.00323    0.00114
101 Cu    0.00317    0.00003   -0.00307
102 Cu   -0.00261    0.00026   -0.00591
103 Cu   -0.00157    0.00373   -0.00270
104 Cu    0.00004   -0.00137    0.04921
105 Cu    0.00719    0.00078    0.04208
106 Cu    0.01038    0.00018   -0.08797
107 Cu   -0.00003   -0.00569   -0.07487
108 Cu   -0.00093   -0.00166   -0.00296
109 Cu    0.00139   -0.00149   -0.00236
110 Cu   -0.00099   -0.00279    0.00007
111 Cu   -0.00210    0.00184    0.00171
112 Cu   -0.00248    0.00161    0.04242
113 Cu    0.00078    0.00592    0.05426
114 Cu   -0.00972   -0.01289   -0.06463
115 Cu    0.00241   -0.00899   -0.06078
116 Cu   -0.00018    0.00349   -0.01618
117 Cu    0.00396   -0.00042    0.00188
118 Cu   -0.00027    0.00356   -0.00210
119 Cu   -0.00370    0.00263   -0.00008
120 Cu    0.00110    0.00510    0.00120
121 Cu    0.00342    0.00072    0.00349
122 H     0.01508    0.00575   -0.00249
123 H    -0.00117   -0.00445   -0.00384
124 H    -0.00230   -0.00438    0.00097
125 H    -0.00336    0.00123   -0.00707
126 H    -0.00300    0.00056    0.01696
127 H     0.00378    0.00480   -0.00387
128 H     0.00061   -0.00388   -0.00194
129 H    -0.01206    0.01746    0.00118
130 H    -0.00017   -0.00688   -0.00324
131 H     0.00116   -0.00002   -0.00193
132 H    -0.00772    0.00124    0.00220
133 H     0.00251    0.00418    0.00011
134 H     0.00025    0.00169   -0.00496
135 H     0.00529   -0.00608   -0.00268
136 H     0.00082    0.00184    0.00071
137 H    -0.00351    0.00754    0.00542
138 H     0.00008    0.00404   -0.00196
139 O    -0.00078    0.00647   -0.00128
140 O     0.00737   -0.02114   -0.00880
141 O    -0.01134    0.00773    0.00152
142 O     0.00443    0.00261   -0.00225
143 O    -0.00963    0.01283    0.01083
144 O    -0.00741    0.00525    0.00534
145 O     0.00160   -0.01520   -0.00444
146 O     0.01205    0.00817   -0.00162
147 H    -0.00055    0.00338    0.00300
148 H    -0.00207    0.00268    0.00313

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   577.849   577.847   0.6% |
 Symmetrize density:                         0.003     0.003   0.0% |
Forces:                                   3639.275  3639.275   4.0% |-|
Hamiltonian:                               456.259     2.505   0.0% |
 Atomic:                                    27.648     0.186   0.0% |
  XC Correction:                            27.462    27.462   0.0% |
 Calculate atomic Hamiltonians:            355.570   355.570   0.4% |
 Communicate:                               10.019    10.019   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.764     0.764   0.0% |
 XC 3D grid:                                59.751    59.751   0.1% |
LCAO initialization:                        90.296     0.110   0.0% |
 LCAO eigensolver:                           8.212     0.004   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 6.606     6.606   0.0% |
  Orbital Layouts:                           0.992     0.992   0.0% |
  Potential matrix:                          0.565     0.565   0.0% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              79.114    79.114   0.1% |
 Set positions (LCAO WFS):                   2.859     2.454   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:                                    0.178     0.178   0.0% |
  mktci:                                     0.222     0.222   0.0% |
PWDescriptor:                                0.154     0.154   0.0% |
Redistribute:                                0.106     0.106   0.0% |
SCF-cycle:                               84904.406    10.899   0.0% |
 Davidson:                               72217.311 21811.021  24.2% |---------|
  Apply H:                                4913.882  4754.601   5.3% |-|
   HMM T:                                  159.281   159.281   0.2% |
  Subspace diag:                         10304.416     0.245   0.0% |
   calc_h_matrix:                         6457.740  1639.459   1.8% ||
    Apply H:                              4818.281  4660.862   5.2% |-|
     HMM T:                                157.419   157.419   0.2% |
   diagonalize:                            646.441   646.441   0.7% |
   rotate_psi:                            3199.990  3199.990   3.5% ||
  calc. matrices:                        21902.389 12247.155  13.6% |----|
   Apply H:                               9655.234  9340.350  10.3% |---|
    HMM T:                                 314.884   314.884   0.3% |
  diagonalize:                            6889.391  6889.391   7.6% |--|
  rotate_psi:                             6396.211  6396.211   7.1% |--|
 Density:                                 6752.297     0.049   0.0% |
  Atomic density matrices:                  33.906    33.906   0.0% |
  Mix:                                    4195.228  4195.228   4.6% |-|
  Multipole moments:                         3.002     3.002   0.0% |
  Pseudo density:                         2520.112  2520.068   2.8% ||
   Symmetrize density:                       0.044     0.044   0.0% |
 Hamiltonian:                             5299.414    29.167   0.0% |
  Atomic:                                  320.834     2.228   0.0% |
   XC Correction:                          318.607   318.607   0.4% |
  Calculate atomic Hamiltonians:          4122.808  4122.808   4.6% |-|
  Communicate:                             124.726   124.726   0.1% |
  Poisson:                                   8.866     8.866   0.0% |
  XC 3D grid:                              693.013   693.013   0.8% |
 Orthonormalize:                           624.486     0.052   0.0% |
  calc_s_matrix:                            68.780    68.780   0.1% |
  inverse-cholesky:                         23.841    23.841   0.0% |
  projections:                             407.240   407.240   0.5% |
  rotate_psi_s:                            124.573   124.573   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     626.270   626.270   0.7% |
-------------------------------------------------------------------
Total:                                             90294.617 100.0%

Date: Mon Sep 13 22:51:51 2021
